USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 13:sc= -0.0686 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.287 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.4 K(o=-5.7,f=-7.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.9! C(o=-5.7!,f=-6.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0669 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 137:sc= 1.33 (180deg=0.13) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.099 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= -2.44! C(o=-2.4!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.271 -8.248 -7.786 1.00 0.00 N ATOM 125 CA PRO A 12 8.048 -7.645 -9.103 1.00 0.00 C ATOM 126 C PRO A 12 7.345 -6.295 -9.012 1.00 0.00 C ATOM 127 O PRO A 12 7.714 -5.344 -9.702 1.00 0.00 O ATOM 128 CB PRO A 12 7.155 -8.666 -9.813 1.00 0.00 C ATOM 129 CG PRO A 12 6.455 -9.387 -8.714 1.00 0.00 C ATOM 130 CD PRO A 12 7.425 -9.433 -7.566 1.00 0.00 C ATOM 0 HA PRO A 12 8.985 -7.442 -9.622 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.445 -8.175 -10.479 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.744 -9.351 -10.423 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.538 -8.870 -8.430 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.171 -10.392 -9.025 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.913 -9.388 -6.605 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.011 -10.352 -7.572 1.00 0.00 H new ATOM 138 N TYR A 13 6.332 -6.217 -8.157 1.00 0.00 N ATOM 139 CA TYR A 13 5.576 -4.983 -7.977 1.00 0.00 C ATOM 140 C TYR A 13 6.043 -4.235 -6.732 1.00 0.00 C ATOM 141 O TYR A 13 5.999 -4.766 -5.622 1.00 0.00 O ATOM 142 CB TYR A 13 4.081 -5.287 -7.872 1.00 0.00 C ATOM 143 CG TYR A 13 3.546 -6.106 -9.025 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.253 -5.513 -10.247 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.335 -7.473 -8.893 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.764 -6.257 -11.303 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.848 -8.225 -9.944 1.00 0.00 C ATOM 148 CZ TYR A 13 2.563 -7.612 -11.147 1.00 0.00 C ATOM 149 OH TYR A 13 2.077 -8.357 -12.197 1.00 0.00 O ATOM 0 H TYR A 13 6.015 -6.994 -7.577 1.00 0.00 H new ATOM 0 HA TYR A 13 5.751 -4.349 -8.847 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.892 -5.820 -6.940 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.531 -4.348 -7.819 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.410 -4.452 -10.373 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.556 -7.956 -7.952 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.540 -5.780 -12.246 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.691 -9.287 -9.825 1.00 0.00 H new ATOM 0 HH TYR A 13 1.994 -9.294 -11.923 1.00 0.00 H new ATOM 159 N ILE A 14 6.491 -2.999 -6.927 1.00 0.00 N ATOM 160 CA ILE A 14 6.965 -2.176 -5.821 1.00 0.00 C ATOM 161 C ILE A 14 6.633 -0.705 -6.048 1.00 0.00 C ATOM 162 O ILE A 14 7.138 -0.080 -6.981 1.00 0.00 O ATOM 163 CB ILE A 14 8.485 -2.323 -5.621 1.00 0.00 C ATOM 164 CG1 ILE A 14 8.841 -3.776 -5.300 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.965 -1.397 -4.514 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.323 -4.067 -5.384 1.00 0.00 C ATOM 0 H ILE A 14 6.536 -2.546 -7.840 1.00 0.00 H new ATOM 0 HA ILE A 14 6.453 -2.527 -4.925 1.00 0.00 H new ATOM 0 HB ILE A 14 8.988 -2.042 -6.546 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.488 -4.015 -4.297 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.310 -4.433 -5.989 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.041 -1.512 -4.384 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.740 -0.364 -4.780 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.458 -1.650 -3.583 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.502 -5.115 -5.144 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.678 -3.860 -6.394 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.858 -3.436 -4.675 1.00 0.00 H new ATOM 178 N CYS A 15 5.781 -0.157 -5.189 1.00 0.00 N ATOM 179 CA CYS A 15 5.381 1.241 -5.294 1.00 0.00 C ATOM 180 C CYS A 15 6.601 2.158 -5.281 1.00 0.00 C ATOM 181 O CYS A 15 7.660 1.792 -4.773 1.00 0.00 O ATOM 182 CB CYS A 15 4.439 1.612 -4.146 1.00 0.00 C ATOM 183 SG CYS A 15 3.547 3.180 -4.394 1.00 0.00 S ATOM 0 H CYS A 15 5.354 -0.660 -4.411 1.00 0.00 H new ATOM 0 HA CYS A 15 4.858 1.373 -6.241 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.713 0.810 -4.013 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.016 1.676 -3.223 1.00 0.00 H new ATOM 0 HG CYS A 15 3.682 3.566 -5.628 1.00 0.00 H new ATOM 188 N ASN A 16 6.443 3.351 -5.845 1.00 0.00 N ATOM 189 CA ASN A 16 7.531 4.321 -5.899 1.00 0.00 C ATOM 190 C ASN A 16 7.197 5.560 -5.074 1.00 0.00 C ATOM 191 O ASN A 16 8.091 6.263 -4.603 1.00 0.00 O ATOM 192 CB ASN A 16 7.815 4.720 -7.348 1.00 0.00 C ATOM 193 CG ASN A 16 8.440 3.593 -8.147 1.00 0.00 C ATOM 194 OD1 ASN A 16 9.548 3.147 -7.849 1.00 0.00 O ATOM 195 ND2 ASN A 16 7.731 3.127 -9.168 1.00 0.00 N ATOM 0 H ASN A 16 5.573 3.669 -6.271 1.00 0.00 H new ATOM 0 HA ASN A 16 8.421 3.855 -5.477 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.885 5.028 -7.826 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.481 5.583 -7.360 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.101 2.369 -9.742 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.817 3.527 -9.379 1.00 0.00 H new ATOM 202 N GLU A 17 5.905 5.820 -4.903 1.00 0.00 N ATOM 203 CA GLU A 17 5.453 6.975 -4.136 1.00 0.00 C ATOM 204 C GLU A 17 5.893 6.865 -2.678 1.00 0.00 C ATOM 205 O GLU A 17 6.361 7.836 -2.084 1.00 0.00 O ATOM 206 CB GLU A 17 3.930 7.102 -4.212 1.00 0.00 C ATOM 207 CG GLU A 17 3.428 7.602 -5.556 1.00 0.00 C ATOM 208 CD GLU A 17 3.430 6.520 -6.619 1.00 0.00 C ATOM 209 OE1 GLU A 17 2.938 5.408 -6.334 1.00 0.00 O ATOM 210 OE2 GLU A 17 3.924 6.785 -7.735 1.00 0.00 O ATOM 0 H GLU A 17 5.153 5.247 -5.285 1.00 0.00 H new ATOM 0 HA GLU A 17 5.906 7.867 -4.569 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.482 6.130 -4.005 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.591 7.782 -3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.416 7.990 -5.440 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.052 8.432 -5.887 1.00 0.00 H new ATOM 217 N CYS A 18 5.738 5.674 -2.108 1.00 0.00 N ATOM 218 CA CYS A 18 6.117 5.435 -0.721 1.00 0.00 C ATOM 219 C CYS A 18 7.254 4.422 -0.635 1.00 0.00 C ATOM 220 O CYS A 18 8.202 4.600 0.130 1.00 0.00 O ATOM 221 CB CYS A 18 4.913 4.936 0.080 1.00 0.00 C ATOM 222 SG CYS A 18 4.242 3.345 -0.499 1.00 0.00 S ATOM 0 H CYS A 18 5.352 4.860 -2.586 1.00 0.00 H new ATOM 0 HA CYS A 18 6.461 6.378 -0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.202 4.837 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.125 5.688 0.037 1.00 0.00 H new ATOM 0 HG CYS A 18 4.070 3.390 -1.787 1.00 0.00 H new ATOM 227 N GLY A 19 7.153 3.358 -1.425 1.00 0.00 N ATOM 228 CA GLY A 19 8.179 2.331 -1.424 1.00 0.00 C ATOM 229 C GLY A 19 7.720 1.054 -0.748 1.00 0.00 C ATOM 230 O GLY A 19 8.303 0.625 0.248 1.00 0.00 O ATOM 0 H GLY A 19 6.378 3.188 -2.066 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.469 2.111 -2.451 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.066 2.709 -0.916 1.00 0.00 H new ATOM 234 N LYS A 20 6.671 0.444 -1.290 1.00 0.00 N ATOM 235 CA LYS A 20 6.133 -0.792 -0.734 1.00 0.00 C ATOM 236 C LYS A 20 6.401 -1.969 -1.665 1.00 0.00 C ATOM 237 O LYS A 20 6.974 -1.803 -2.742 1.00 0.00 O ATOM 238 CB LYS A 20 4.629 -0.653 -0.490 1.00 0.00 C ATOM 239 CG LYS A 20 4.114 -1.521 0.645 1.00 0.00 C ATOM 240 CD LYS A 20 2.868 -0.927 1.281 1.00 0.00 C ATOM 241 CE LYS A 20 2.181 -1.925 2.200 1.00 0.00 C ATOM 242 NZ LYS A 20 1.172 -2.744 1.474 1.00 0.00 N ATOM 0 H LYS A 20 6.176 0.786 -2.114 1.00 0.00 H new ATOM 0 HA LYS A 20 6.633 -0.982 0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.400 0.390 -0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.096 -0.912 -1.405 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.891 -2.519 0.268 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.892 -1.632 1.401 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.137 -0.035 1.847 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.175 -0.612 0.501 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.928 -2.581 2.647 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.696 -1.392 3.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.253 -3.738 1.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.218 -2.394 1.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.340 -2.674 0.450 1.00 0.00 H new ATOM 256 N SER A 21 5.983 -3.158 -1.244 1.00 0.00 N ATOM 257 CA SER A 21 6.180 -4.364 -2.040 1.00 0.00 C ATOM 258 C SER A 21 4.920 -5.224 -2.044 1.00 0.00 C ATOM 259 O SER A 21 4.209 -5.310 -1.043 1.00 0.00 O ATOM 260 CB SER A 21 7.360 -5.172 -1.497 1.00 0.00 C ATOM 261 OG SER A 21 7.204 -5.436 -0.114 1.00 0.00 O ATOM 0 H SER A 21 5.506 -3.312 -0.356 1.00 0.00 H new ATOM 0 HA SER A 21 6.396 -4.062 -3.065 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.443 -6.112 -2.043 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.287 -4.624 -1.663 1.00 0.00 H new ATOM 0 HG SER A 21 7.970 -5.955 0.208 1.00 0.00 H new ATOM 267 N PHE A 22 4.649 -5.860 -3.179 1.00 0.00 N ATOM 268 CA PHE A 22 3.474 -6.714 -3.316 1.00 0.00 C ATOM 269 C PHE A 22 3.772 -7.909 -4.217 1.00 0.00 C ATOM 270 O PHE A 22 4.873 -8.035 -4.755 1.00 0.00 O ATOM 271 CB PHE A 22 2.300 -5.914 -3.884 1.00 0.00 C ATOM 272 CG PHE A 22 2.086 -4.594 -3.199 1.00 0.00 C ATOM 273 CD1 PHE A 22 2.864 -3.495 -3.526 1.00 0.00 C ATOM 274 CD2 PHE A 22 1.109 -4.454 -2.227 1.00 0.00 C ATOM 275 CE1 PHE A 22 2.669 -2.279 -2.897 1.00 0.00 C ATOM 276 CE2 PHE A 22 0.910 -3.240 -1.595 1.00 0.00 C ATOM 277 CZ PHE A 22 1.692 -2.152 -1.930 1.00 0.00 C ATOM 0 H PHE A 22 5.227 -5.800 -4.017 1.00 0.00 H new ATOM 0 HA PHE A 22 3.208 -7.085 -2.326 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.470 -5.739 -4.946 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.391 -6.509 -3.800 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.631 -3.589 -4.280 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.496 -5.302 -1.960 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.281 -1.429 -3.162 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.144 -3.143 -0.840 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.539 -1.204 -1.436 1.00 0.00 H new ATOM 287 N ILE A 23 2.785 -8.784 -4.374 1.00 0.00 N ATOM 288 CA ILE A 23 2.941 -9.968 -5.209 1.00 0.00 C ATOM 289 C ILE A 23 2.065 -9.882 -6.455 1.00 0.00 C ATOM 290 O ILE A 23 2.540 -10.079 -7.573 1.00 0.00 O ATOM 291 CB ILE A 23 2.588 -11.253 -4.436 1.00 0.00 C ATOM 292 CG1 ILE A 23 3.476 -11.388 -3.197 1.00 0.00 C ATOM 293 CG2 ILE A 23 2.736 -12.471 -5.335 1.00 0.00 C ATOM 294 CD1 ILE A 23 2.995 -12.439 -2.221 1.00 0.00 C ATOM 0 H ILE A 23 1.869 -8.695 -3.934 1.00 0.00 H new ATOM 0 HA ILE A 23 3.989 -10.008 -5.506 1.00 0.00 H new ATOM 0 HB ILE A 23 1.549 -11.190 -4.112 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.490 -11.633 -3.512 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.524 -10.426 -2.688 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.483 -13.370 -4.774 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.066 -12.376 -6.190 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.765 -12.541 -5.687 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.672 -12.480 -1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.992 -12.185 -1.877 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.974 -13.411 -2.714 1.00 0.00 H new ATOM 306 N GLN A 24 0.786 -9.585 -6.253 1.00 0.00 N ATOM 307 CA GLN A 24 -0.156 -9.471 -7.360 1.00 0.00 C ATOM 308 C GLN A 24 -0.316 -8.017 -7.791 1.00 0.00 C ATOM 309 O GLN A 24 -0.374 -7.114 -6.957 1.00 0.00 O ATOM 310 CB GLN A 24 -1.515 -10.051 -6.964 1.00 0.00 C ATOM 311 CG GLN A 24 -1.461 -11.522 -6.584 1.00 0.00 C ATOM 312 CD GLN A 24 -2.752 -12.253 -6.895 1.00 0.00 C ATOM 313 OE1 GLN A 24 -3.796 -11.968 -6.307 1.00 0.00 O ATOM 314 NE2 GLN A 24 -2.688 -13.201 -7.822 1.00 0.00 N ATOM 0 H GLN A 24 0.378 -9.419 -5.333 1.00 0.00 H new ATOM 0 HA GLN A 24 0.241 -10.039 -8.201 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.913 -9.482 -6.124 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.211 -9.924 -7.793 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.639 -12.001 -7.117 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.245 -11.611 -5.519 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.801 -13.404 -8.284 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.525 -13.727 -8.073 1.00 0.00 H new ATOM 323 N LYS A 25 -0.388 -7.797 -9.100 1.00 0.00 N ATOM 324 CA LYS A 25 -0.543 -6.453 -9.643 1.00 0.00 C ATOM 325 C LYS A 25 -1.710 -5.730 -8.980 1.00 0.00 C ATOM 326 O LYS A 25 -1.645 -4.526 -8.728 1.00 0.00 O ATOM 327 CB LYS A 25 -0.760 -6.514 -11.156 1.00 0.00 C ATOM 328 CG LYS A 25 -2.052 -7.205 -11.558 1.00 0.00 C ATOM 329 CD LYS A 25 -2.313 -7.075 -13.049 1.00 0.00 C ATOM 330 CE LYS A 25 -1.696 -8.228 -13.826 1.00 0.00 C ATOM 331 NZ LYS A 25 -1.497 -7.886 -15.261 1.00 0.00 N ATOM 0 H LYS A 25 -0.341 -8.533 -9.804 1.00 0.00 H new ATOM 0 HA LYS A 25 0.371 -5.897 -9.436 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.761 -5.500 -11.556 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.080 -7.037 -11.614 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.001 -8.260 -11.287 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.885 -6.773 -11.003 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.387 -7.047 -13.230 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.904 -6.131 -13.410 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.738 -8.495 -13.380 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.339 -9.104 -13.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.075 -8.697 -15.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.414 -7.656 -15.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.863 -7.065 -15.338 1.00 0.00 H new ATOM 345 N SER A 26 -2.777 -6.471 -8.699 1.00 0.00 N ATOM 346 CA SER A 26 -3.960 -5.899 -8.067 1.00 0.00 C ATOM 347 C SER A 26 -3.621 -5.330 -6.692 1.00 0.00 C ATOM 348 O SER A 26 -4.022 -4.217 -6.352 1.00 0.00 O ATOM 349 CB SER A 26 -5.057 -6.958 -7.937 1.00 0.00 C ATOM 350 OG SER A 26 -4.673 -7.981 -7.035 1.00 0.00 O ATOM 0 H SER A 26 -2.847 -7.469 -8.899 1.00 0.00 H new ATOM 0 HA SER A 26 -4.321 -5.087 -8.698 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.979 -6.491 -7.591 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.267 -7.391 -8.915 1.00 0.00 H new ATOM 0 HG SER A 26 -5.391 -8.644 -6.968 1.00 0.00 H new ATOM 356 N HIS A 27 -2.879 -6.103 -5.906 1.00 0.00 N ATOM 357 CA HIS A 27 -2.484 -5.677 -4.568 1.00 0.00 C ATOM 358 C HIS A 27 -1.853 -4.289 -4.604 1.00 0.00 C ATOM 359 O HIS A 27 -2.227 -3.406 -3.831 1.00 0.00 O ATOM 360 CB HIS A 27 -1.504 -6.680 -3.959 1.00 0.00 C ATOM 361 CG HIS A 27 -2.170 -7.776 -3.187 1.00 0.00 C ATOM 362 ND1 HIS A 27 -1.939 -8.000 -1.846 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.068 -8.713 -3.574 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.664 -9.028 -1.442 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.358 -9.479 -2.471 1.00 0.00 N ATOM 0 H HIS A 27 -2.539 -7.027 -6.172 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.380 -5.634 -3.948 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.906 -7.121 -4.756 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.816 -6.149 -3.301 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.479 -8.835 -4.565 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.685 -9.431 -0.440 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.004 -10.268 -2.450 1.00 0.00 H new ATOM 373 N LEU A 28 -0.895 -4.103 -5.505 1.00 0.00 N ATOM 374 CA LEU A 28 -0.212 -2.821 -5.641 1.00 0.00 C ATOM 375 C LEU A 28 -1.149 -1.762 -6.211 1.00 0.00 C ATOM 376 O LEU A 28 -1.433 -0.756 -5.562 1.00 0.00 O ATOM 377 CB LEU A 28 1.016 -2.969 -6.541 1.00 0.00 C ATOM 378 CG LEU A 28 1.611 -1.670 -7.085 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.577 -1.063 -6.079 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.308 -1.917 -8.414 1.00 0.00 C ATOM 0 H LEU A 28 -0.574 -4.823 -6.152 1.00 0.00 H new ATOM 0 HA LEU A 28 0.107 -2.501 -4.649 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.791 -3.493 -5.981 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.748 -3.604 -7.386 1.00 0.00 H new ATOM 0 HG LEU A 28 0.798 -0.963 -7.250 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.991 -0.139 -6.483 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.048 -0.848 -5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.386 -1.766 -5.881 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.725 -0.981 -8.786 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.110 -2.642 -8.275 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.589 -2.305 -9.135 1.00 0.00 H new ATOM 392 N ASN A 29 -1.628 -1.996 -7.428 1.00 0.00 N ATOM 393 CA ASN A 29 -2.536 -1.062 -8.085 1.00 0.00 C ATOM 394 C ASN A 29 -3.584 -0.542 -7.106 1.00 0.00 C ATOM 395 O ASN A 29 -3.920 0.642 -7.113 1.00 0.00 O ATOM 396 CB ASN A 29 -3.223 -1.738 -9.274 1.00 0.00 C ATOM 397 CG ASN A 29 -4.358 -0.904 -9.836 1.00 0.00 C ATOM 398 OD1 ASN A 29 -5.198 -0.397 -9.092 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.388 -0.758 -11.155 1.00 0.00 N ATOM 0 H ASN A 29 -1.403 -2.824 -7.980 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.950 -0.216 -8.445 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.488 -1.922 -10.058 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.608 -2.709 -8.963 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.128 -0.208 -11.590 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.671 -1.196 -11.733 1.00 0.00 H new ATOM 406 N ARG A 30 -4.095 -1.435 -6.265 1.00 0.00 N ATOM 407 CA ARG A 30 -5.105 -1.066 -5.280 1.00 0.00 C ATOM 408 C ARG A 30 -4.498 -0.205 -4.176 1.00 0.00 C ATOM 409 O ARG A 30 -5.163 0.670 -3.621 1.00 0.00 O ATOM 410 CB ARG A 30 -5.738 -2.320 -4.674 1.00 0.00 C ATOM 411 CG ARG A 30 -6.482 -2.059 -3.374 1.00 0.00 C ATOM 412 CD ARG A 30 -7.429 -3.199 -3.036 1.00 0.00 C ATOM 413 NE ARG A 30 -7.734 -3.253 -1.609 1.00 0.00 N ATOM 414 CZ ARG A 30 -8.827 -3.820 -1.112 1.00 0.00 C ATOM 415 NH1 ARG A 30 -9.715 -4.380 -1.922 1.00 0.00 N ATOM 416 NH2 ARG A 30 -9.034 -3.829 0.199 1.00 0.00 N ATOM 0 H ARG A 30 -3.826 -2.419 -6.246 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.877 -0.486 -5.786 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.428 -2.754 -5.397 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.958 -3.060 -4.494 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.765 -1.927 -2.563 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.045 -1.129 -3.456 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.354 -3.081 -3.600 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.984 -4.144 -3.348 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.071 -2.832 -0.958 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.559 -4.376 -2.930 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.554 -4.815 -1.537 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.353 -3.400 0.826 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.874 -4.265 0.580 1.00 0.00 H new ATOM 430 N HIS A 31 -3.232 -0.459 -3.863 1.00 0.00 N ATOM 431 CA HIS A 31 -2.535 0.293 -2.825 1.00 0.00 C ATOM 432 C HIS A 31 -2.191 1.698 -3.310 1.00 0.00 C ATOM 433 O HIS A 31 -2.431 2.682 -2.611 1.00 0.00 O ATOM 434 CB HIS A 31 -1.261 -0.439 -2.403 1.00 0.00 C ATOM 435 CG HIS A 31 -0.179 0.474 -1.915 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.005 0.790 -0.584 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.789 1.139 -2.588 1.00 0.00 C ATOM 438 CE1 HIS A 31 1.022 1.612 -0.460 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.522 1.838 -1.661 1.00 0.00 N ATOM 0 H HIS A 31 -2.667 -1.180 -4.313 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.199 0.377 -1.965 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.506 -1.152 -1.616 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.885 -1.014 -3.249 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.954 1.123 -3.655 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.390 2.028 0.466 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.323 2.435 -1.867 1.00 0.00 H new ATOM 447 N ARG A 32 -1.628 1.783 -4.511 1.00 0.00 N ATOM 448 CA ARG A 32 -1.250 3.067 -5.089 1.00 0.00 C ATOM 449 C ARG A 32 -2.421 4.045 -5.053 1.00 0.00 C ATOM 450 O ARG A 32 -2.230 5.259 -5.119 1.00 0.00 O ATOM 451 CB ARG A 32 -0.771 2.881 -6.529 1.00 0.00 C ATOM 452 CG ARG A 32 0.360 1.875 -6.670 1.00 0.00 C ATOM 453 CD ARG A 32 1.082 2.030 -8.000 1.00 0.00 C ATOM 454 NE ARG A 32 0.465 1.229 -9.053 1.00 0.00 N ATOM 455 CZ ARG A 32 0.626 1.471 -10.350 1.00 0.00 C ATOM 456 NH1 ARG A 32 1.379 2.486 -10.750 1.00 0.00 N ATOM 457 NH2 ARG A 32 0.032 0.696 -11.249 1.00 0.00 N ATOM 0 H ARG A 32 -1.424 0.978 -5.103 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.436 3.480 -4.493 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.611 2.558 -7.144 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.441 3.843 -6.920 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.069 2.006 -5.853 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.039 0.864 -6.587 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.079 3.080 -8.294 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.125 1.734 -7.883 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.121 0.441 -8.779 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.837 3.084 -10.062 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.501 2.669 -11.746 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.548 -0.086 -10.945 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.156 0.882 -12.244 1.00 0.00 H new ATOM 471 N ARG A 33 -3.632 3.507 -4.948 1.00 0.00 N ATOM 472 CA ARG A 33 -4.833 4.332 -4.906 1.00 0.00 C ATOM 473 C ARG A 33 -4.671 5.478 -3.912 1.00 0.00 C ATOM 474 O ARG A 33 -5.146 6.589 -4.147 1.00 0.00 O ATOM 475 CB ARG A 33 -6.048 3.482 -4.527 1.00 0.00 C ATOM 476 CG ARG A 33 -6.181 3.242 -3.032 1.00 0.00 C ATOM 477 CD ARG A 33 -7.466 2.501 -2.700 1.00 0.00 C ATOM 478 NE ARG A 33 -7.834 2.647 -1.294 1.00 0.00 N ATOM 479 CZ ARG A 33 -8.382 3.747 -0.788 1.00 0.00 C ATOM 480 NH1 ARG A 33 -8.624 4.790 -1.569 1.00 0.00 N ATOM 481 NH2 ARG A 33 -8.689 3.804 0.501 1.00 0.00 N ATOM 0 H ARG A 33 -3.807 2.504 -4.890 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.988 4.754 -5.899 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.951 3.973 -4.889 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.981 2.521 -5.036 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.326 2.667 -2.677 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.164 4.197 -2.506 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.274 2.877 -3.327 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.346 1.444 -2.935 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.661 1.862 -0.666 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.390 4.750 -2.561 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.045 5.633 -1.178 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.505 3.003 1.105 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.110 4.649 0.888 1.00 0.00 H new ATOM 495 N ILE A 34 -3.997 5.200 -2.800 1.00 0.00 N ATOM 496 CA ILE A 34 -3.772 6.207 -1.771 1.00 0.00 C ATOM 497 C ILE A 34 -3.098 7.445 -2.352 1.00 0.00 C ATOM 498 O ILE A 34 -3.463 8.575 -2.025 1.00 0.00 O ATOM 499 CB ILE A 34 -2.906 5.656 -0.624 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.490 5.359 -1.122 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.540 4.404 -0.036 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.605 4.716 -0.077 1.00 0.00 C ATOM 0 H ILE A 34 -3.598 4.285 -2.589 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.751 6.480 -1.377 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.844 6.411 0.160 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.549 4.703 -1.990 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.028 6.288 -1.456 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.916 4.026 0.774 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.530 4.645 0.351 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.629 3.643 -0.811 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.383 4.534 -0.499 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.516 5.380 0.783 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.044 3.770 0.240 1.00 0.00 H new ATOM 514 N HIS A 35 -2.114 7.225 -3.219 1.00 0.00 N ATOM 515 CA HIS A 35 -1.390 8.324 -3.848 1.00 0.00 C ATOM 516 C HIS A 35 -2.223 8.958 -4.959 1.00 0.00 C ATOM 517 O HIS A 35 -2.369 10.179 -5.020 1.00 0.00 O ATOM 518 CB HIS A 35 -0.059 7.828 -4.413 1.00 0.00 C ATOM 519 CG HIS A 35 0.698 6.942 -3.472 1.00 0.00 C ATOM 520 ND1 HIS A 35 1.126 7.356 -2.228 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.102 5.656 -3.598 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.762 6.364 -1.631 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.760 5.320 -2.441 1.00 0.00 N ATOM 0 H HIS A 35 -1.800 6.297 -3.502 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.194 9.080 -3.088 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.247 7.285 -5.339 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.561 8.687 -4.668 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.937 5.014 -4.450 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.208 6.400 -0.648 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.179 4.412 -2.239 1.00 0.00 H new