USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 205 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 47:sc= 0.404 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= 0.203 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.73! C(o=-9.7!,f=-12!) USER MOD Set 1.4: A 32 GLN : amide:sc= -4.43! C(o=-9.7!,f=-7.6!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.15 K(o=-9.7,f=-12!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= -1.83! (180deg=-1.83!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -154:sc= -0.0255 (180deg=-0.74) USER MOD Single : A 20 LYS NZ :NH3+ -159:sc= 0.554 (180deg=0.369) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.408 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -62:sc= 0.841 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.632 -8.764 -5.704 1.00 0.00 N ATOM 128 CA LEU A 12 -3.257 -7.775 -6.577 1.00 0.00 C ATOM 129 C LEU A 12 -2.388 -6.527 -6.695 1.00 0.00 C ATOM 130 O LEU A 12 -2.477 -5.786 -7.674 1.00 0.00 O ATOM 131 CB LEU A 12 -4.641 -7.399 -6.045 1.00 0.00 C ATOM 132 CG LEU A 12 -4.859 -7.594 -4.544 1.00 0.00 C ATOM 133 CD1 LEU A 12 -4.789 -9.069 -4.182 1.00 0.00 C ATOM 134 CD2 LEU A 12 -3.835 -6.798 -3.749 1.00 0.00 C ATOM 0 HA LEU A 12 -3.363 -8.216 -7.568 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.829 -6.353 -6.286 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.386 -7.988 -6.580 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.853 -7.226 -4.289 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.946 -9.188 -3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.561 -9.614 -4.725 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.809 -9.464 -4.451 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.005 -6.949 -2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.831 -7.136 -4.008 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.934 -5.739 -3.986 1.00 0.00 H new ATOM 146 N PHE A 13 -1.546 -6.301 -5.692 1.00 0.00 N ATOM 147 CA PHE A 13 -0.659 -5.143 -5.684 1.00 0.00 C ATOM 148 C PHE A 13 0.757 -5.546 -5.282 1.00 0.00 C ATOM 149 O PHE A 13 0.952 -6.349 -4.370 1.00 0.00 O ATOM 150 CB PHE A 13 -1.190 -4.075 -4.725 1.00 0.00 C ATOM 151 CG PHE A 13 -2.669 -3.842 -4.846 1.00 0.00 C ATOM 152 CD1 PHE A 13 -3.251 -3.632 -6.086 1.00 0.00 C ATOM 153 CD2 PHE A 13 -3.476 -3.834 -3.720 1.00 0.00 C ATOM 154 CE1 PHE A 13 -4.611 -3.416 -6.199 1.00 0.00 C ATOM 155 CE2 PHE A 13 -4.838 -3.619 -3.828 1.00 0.00 C ATOM 156 CZ PHE A 13 -5.406 -3.411 -5.070 1.00 0.00 C ATOM 0 H PHE A 13 -1.459 -6.904 -4.874 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.628 -4.732 -6.693 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.959 -4.370 -3.701 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.666 -3.138 -4.912 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.635 -3.637 -6.973 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.037 -3.997 -2.747 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.052 -3.251 -7.171 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.457 -3.614 -2.943 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.470 -3.245 -5.158 1.00 0.00 H new ATOM 166 N LYS A 14 1.743 -4.981 -5.971 1.00 0.00 N ATOM 167 CA LYS A 14 3.142 -5.279 -5.688 1.00 0.00 C ATOM 168 C LYS A 14 3.984 -4.007 -5.707 1.00 0.00 C ATOM 169 O LYS A 14 4.178 -3.395 -6.758 1.00 0.00 O ATOM 170 CB LYS A 14 3.689 -6.280 -6.708 1.00 0.00 C ATOM 171 CG LYS A 14 5.190 -6.178 -6.916 1.00 0.00 C ATOM 172 CD LYS A 14 5.956 -6.661 -5.695 1.00 0.00 C ATOM 173 CE LYS A 14 7.458 -6.642 -5.937 1.00 0.00 C ATOM 174 NZ LYS A 14 8.156 -7.712 -5.171 1.00 0.00 N ATOM 0 H LYS A 14 1.599 -4.314 -6.729 1.00 0.00 H new ATOM 0 HA LYS A 14 3.199 -5.717 -4.692 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.444 -7.290 -6.380 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.187 -6.124 -7.663 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.479 -6.769 -7.785 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.459 -5.144 -7.130 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.716 -6.029 -4.840 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.640 -7.673 -5.442 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.656 -6.769 -7.001 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.860 -5.670 -5.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.177 -7.666 -5.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.988 -7.577 -4.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.791 -8.641 -5.461 1.00 0.00 H new ATOM 188 N CYS A 15 4.482 -3.614 -4.540 1.00 0.00 N ATOM 189 CA CYS A 15 5.304 -2.416 -4.423 1.00 0.00 C ATOM 190 C CYS A 15 6.748 -2.705 -4.824 1.00 0.00 C ATOM 191 O CYS A 15 7.432 -3.503 -4.185 1.00 0.00 O ATOM 192 CB CYS A 15 5.259 -1.879 -2.991 1.00 0.00 C ATOM 193 SG CYS A 15 6.127 -0.294 -2.763 1.00 0.00 S ATOM 0 H CYS A 15 4.330 -4.108 -3.661 1.00 0.00 H new ATOM 0 HA CYS A 15 4.901 -1.662 -5.100 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.218 -1.757 -2.693 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.697 -2.620 -2.323 1.00 0.00 H new ATOM 0 HG CYS A 15 5.787 0.527 -3.712 1.00 0.00 H new ATOM 198 N ASN A 16 7.203 -2.049 -5.886 1.00 0.00 N ATOM 199 CA ASN A 16 8.565 -2.235 -6.373 1.00 0.00 C ATOM 200 C ASN A 16 9.541 -1.337 -5.617 1.00 0.00 C ATOM 201 O ASN A 16 10.504 -0.830 -6.191 1.00 0.00 O ATOM 202 CB ASN A 16 8.638 -1.938 -7.872 1.00 0.00 C ATOM 203 CG ASN A 16 7.797 -2.896 -8.693 1.00 0.00 C ATOM 204 OD1 ASN A 16 6.787 -2.507 -9.279 1.00 0.00 O ATOM 205 ND2 ASN A 16 8.211 -4.157 -8.738 1.00 0.00 N ATOM 0 H ASN A 16 6.649 -1.384 -6.426 1.00 0.00 H new ATOM 0 HA ASN A 16 8.847 -3.274 -6.201 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.303 -0.917 -8.054 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.676 -1.996 -8.201 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.685 -4.847 -9.274 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.055 -4.435 -8.236 1.00 0.00 H new ATOM 212 N GLU A 17 9.283 -1.147 -4.327 1.00 0.00 N ATOM 213 CA GLU A 17 10.139 -0.311 -3.493 1.00 0.00 C ATOM 214 C GLU A 17 10.488 -1.020 -2.188 1.00 0.00 C ATOM 215 O GLU A 17 11.628 -0.969 -1.725 1.00 0.00 O ATOM 216 CB GLU A 17 9.451 1.022 -3.194 1.00 0.00 C ATOM 217 CG GLU A 17 8.745 1.626 -4.396 1.00 0.00 C ATOM 218 CD GLU A 17 8.712 3.142 -4.353 1.00 0.00 C ATOM 219 OE1 GLU A 17 9.786 3.763 -4.489 1.00 0.00 O ATOM 220 OE2 GLU A 17 7.611 3.706 -4.183 1.00 0.00 O ATOM 0 H GLU A 17 8.489 -1.560 -3.837 1.00 0.00 H new ATOM 0 HA GLU A 17 11.062 -0.121 -4.040 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.726 0.875 -2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.194 1.730 -2.826 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.247 1.303 -5.308 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.725 1.245 -4.442 1.00 0.00 H new ATOM 227 N CYS A 18 9.497 -1.682 -1.598 1.00 0.00 N ATOM 228 CA CYS A 18 9.697 -2.401 -0.346 1.00 0.00 C ATOM 229 C CYS A 18 9.142 -3.819 -0.439 1.00 0.00 C ATOM 230 O CYS A 18 9.042 -4.526 0.564 1.00 0.00 O ATOM 231 CB CYS A 18 9.026 -1.654 0.808 1.00 0.00 C ATOM 232 SG CYS A 18 7.212 -1.553 0.674 1.00 0.00 S ATOM 0 H CYS A 18 8.548 -1.735 -1.968 1.00 0.00 H new ATOM 0 HA CYS A 18 10.769 -2.460 -0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.283 -2.148 1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.433 -0.644 0.858 1.00 0.00 H new ATOM 0 HG CYS A 18 6.888 -1.120 -0.508 1.00 0.00 H new ATOM 237 N LYS A 19 8.783 -4.230 -1.650 1.00 0.00 N ATOM 238 CA LYS A 19 8.240 -5.564 -1.877 1.00 0.00 C ATOM 239 C LYS A 19 7.120 -5.871 -0.888 1.00 0.00 C ATOM 240 O LYS A 19 7.140 -6.898 -0.210 1.00 0.00 O ATOM 241 CB LYS A 19 9.346 -6.615 -1.754 1.00 0.00 C ATOM 242 CG LYS A 19 10.271 -6.668 -2.957 1.00 0.00 C ATOM 243 CD LYS A 19 11.274 -5.527 -2.940 1.00 0.00 C ATOM 244 CE LYS A 19 12.551 -5.918 -2.211 1.00 0.00 C ATOM 245 NZ LYS A 19 12.480 -5.600 -0.758 1.00 0.00 N ATOM 0 H LYS A 19 8.858 -3.658 -2.491 1.00 0.00 H new ATOM 0 HA LYS A 19 7.829 -5.595 -2.886 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.936 -6.407 -0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.890 -7.595 -1.613 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.802 -7.620 -2.967 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.681 -6.622 -3.873 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.512 -5.236 -3.963 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.829 -4.657 -2.456 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.731 -6.985 -2.341 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.398 -5.396 -2.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.441 -5.455 -0.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.921 -4.734 -0.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.028 -6.388 -0.252 1.00 0.00 H new ATOM 259 N LYS A 20 6.143 -4.974 -0.811 1.00 0.00 N ATOM 260 CA LYS A 20 5.012 -5.149 0.093 1.00 0.00 C ATOM 261 C LYS A 20 3.696 -4.849 -0.618 1.00 0.00 C ATOM 262 O LYS A 20 3.679 -4.218 -1.675 1.00 0.00 O ATOM 263 CB LYS A 20 5.163 -4.240 1.314 1.00 0.00 C ATOM 264 CG LYS A 20 4.206 -4.575 2.444 1.00 0.00 C ATOM 265 CD LYS A 20 4.389 -3.638 3.627 1.00 0.00 C ATOM 266 CE LYS A 20 3.500 -2.410 3.509 1.00 0.00 C ATOM 267 NZ LYS A 20 2.114 -2.681 3.981 1.00 0.00 N ATOM 0 H LYS A 20 6.111 -4.118 -1.364 1.00 0.00 H new ATOM 0 HA LYS A 20 4.999 -6.188 0.421 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.186 -4.309 1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.003 -3.206 1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.179 -4.511 2.083 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.367 -5.604 2.765 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.158 -4.168 4.551 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.432 -3.328 3.689 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.929 -1.594 4.091 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.472 -2.080 2.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.465 -1.978 3.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.825 -3.634 3.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.083 -2.620 5.019 1.00 0.00 H new ATOM 281 N THR A 21 2.594 -5.305 -0.030 1.00 0.00 N ATOM 282 CA THR A 21 1.274 -5.085 -0.606 1.00 0.00 C ATOM 283 C THR A 21 0.310 -4.516 0.429 1.00 0.00 C ATOM 284 O THR A 21 0.583 -4.547 1.629 1.00 0.00 O ATOM 285 CB THR A 21 0.686 -6.389 -1.177 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.663 -6.172 -1.605 1.00 0.00 O ATOM 287 CG2 THR A 21 0.721 -7.499 -0.137 1.00 0.00 C ATOM 0 H THR A 21 2.590 -5.829 0.845 1.00 0.00 H new ATOM 0 HA THR A 21 1.398 -4.366 -1.416 1.00 0.00 H new ATOM 0 HB THR A 21 1.293 -6.692 -2.030 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.029 -7.005 -1.968 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.301 -8.410 -0.563 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.752 -7.682 0.165 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.135 -7.201 0.733 1.00 0.00 H new ATOM 295 N PHE A 22 -0.820 -3.999 -0.042 1.00 0.00 N ATOM 296 CA PHE A 22 -1.825 -3.423 0.843 1.00 0.00 C ATOM 297 C PHE A 22 -3.208 -3.991 0.538 1.00 0.00 C ATOM 298 O PHE A 22 -3.590 -4.136 -0.624 1.00 0.00 O ATOM 299 CB PHE A 22 -1.845 -1.900 0.705 1.00 0.00 C ATOM 300 CG PHE A 22 -0.615 -1.232 1.252 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.634 -1.513 0.724 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.709 -0.325 2.294 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.768 -0.901 1.224 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.421 0.291 2.799 1.00 0.00 C ATOM 305 CZ PHE A 22 1.661 0.002 2.264 1.00 0.00 C ATOM 0 H PHE A 22 -1.063 -3.967 -1.032 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.562 -3.684 1.868 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.952 -1.640 -0.348 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.722 -1.508 1.221 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.723 -2.219 -0.088 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.676 -0.096 2.717 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.736 -1.128 0.802 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.334 0.998 3.611 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.545 0.481 2.658 1.00 0.00 H new ATOM 315 N THR A 23 -3.956 -4.311 1.589 1.00 0.00 N ATOM 316 CA THR A 23 -5.296 -4.864 1.435 1.00 0.00 C ATOM 317 C THR A 23 -6.021 -4.226 0.256 1.00 0.00 C ATOM 318 O THR A 23 -6.769 -4.893 -0.458 1.00 0.00 O ATOM 319 CB THR A 23 -6.136 -4.663 2.710 1.00 0.00 C ATOM 320 OG1 THR A 23 -5.507 -5.314 3.819 1.00 0.00 O ATOM 321 CG2 THR A 23 -7.542 -5.214 2.523 1.00 0.00 C ATOM 0 H THR A 23 -3.656 -4.197 2.557 1.00 0.00 H new ATOM 0 HA THR A 23 -5.179 -5.932 1.251 1.00 0.00 H new ATOM 0 HB THR A 23 -6.205 -3.593 2.909 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.047 -5.180 4.626 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.117 -5.061 3.436 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.029 -4.696 1.697 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.489 -6.280 2.302 1.00 0.00 H new ATOM 329 N GLN A 24 -5.795 -2.931 0.058 1.00 0.00 N ATOM 330 CA GLN A 24 -6.428 -2.204 -1.036 1.00 0.00 C ATOM 331 C GLN A 24 -5.393 -1.433 -1.848 1.00 0.00 C ATOM 332 O GLN A 24 -4.256 -1.253 -1.412 1.00 0.00 O ATOM 333 CB GLN A 24 -7.487 -1.243 -0.492 1.00 0.00 C ATOM 334 CG GLN A 24 -8.579 -1.932 0.310 1.00 0.00 C ATOM 335 CD GLN A 24 -9.809 -1.064 0.485 1.00 0.00 C ATOM 336 OE1 GLN A 24 -9.746 0.158 0.347 1.00 0.00 O ATOM 337 NE2 GLN A 24 -10.939 -1.692 0.792 1.00 0.00 N ATOM 0 H GLN A 24 -5.179 -2.364 0.641 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.909 -2.930 -1.691 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.000 -0.498 0.138 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.942 -0.708 -1.325 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.861 -2.859 -0.189 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.188 -2.204 1.291 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.946 -2.707 0.897 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.799 -1.160 0.923 1.00 0.00 H new ATOM 346 N SER A 25 -5.795 -0.979 -3.031 1.00 0.00 N ATOM 347 CA SER A 25 -4.901 -0.230 -3.907 1.00 0.00 C ATOM 348 C SER A 25 -4.700 1.191 -3.391 1.00 0.00 C ATOM 349 O SER A 25 -3.570 1.657 -3.244 1.00 0.00 O ATOM 350 CB SER A 25 -5.459 -0.194 -5.331 1.00 0.00 C ATOM 351 OG SER A 25 -4.447 0.133 -6.267 1.00 0.00 O ATOM 0 H SER A 25 -6.734 -1.117 -3.405 1.00 0.00 H new ATOM 0 HA SER A 25 -3.935 -0.735 -3.916 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.890 -1.164 -5.581 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.264 0.538 -5.391 1.00 0.00 H new ATOM 0 HG SER A 25 -4.829 0.148 -7.170 1.00 0.00 H new ATOM 357 N SER A 26 -5.806 1.876 -3.117 1.00 0.00 N ATOM 358 CA SER A 26 -5.754 3.246 -2.621 1.00 0.00 C ATOM 359 C SER A 26 -4.733 3.378 -1.495 1.00 0.00 C ATOM 360 O SER A 26 -4.006 4.368 -1.414 1.00 0.00 O ATOM 361 CB SER A 26 -7.134 3.686 -2.128 1.00 0.00 C ATOM 362 OG SER A 26 -8.044 3.812 -3.206 1.00 0.00 O ATOM 0 H SER A 26 -6.749 1.504 -3.230 1.00 0.00 H new ATOM 0 HA SER A 26 -5.447 3.892 -3.444 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.515 2.961 -1.409 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.050 4.639 -1.605 1.00 0.00 H new ATOM 0 HG SER A 26 -8.919 4.092 -2.865 1.00 0.00 H new ATOM 368 N SER A 27 -4.685 2.371 -0.628 1.00 0.00 N ATOM 369 CA SER A 27 -3.756 2.375 0.497 1.00 0.00 C ATOM 370 C SER A 27 -2.315 2.249 0.012 1.00 0.00 C ATOM 371 O SER A 27 -1.393 2.791 0.622 1.00 0.00 O ATOM 372 CB SER A 27 -4.084 1.232 1.459 1.00 0.00 C ATOM 373 OG SER A 27 -3.715 1.562 2.787 1.00 0.00 O ATOM 0 H SER A 27 -5.278 1.543 -0.683 1.00 0.00 H new ATOM 0 HA SER A 27 -3.862 3.325 1.022 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.151 1.013 1.418 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.561 0.328 1.147 1.00 0.00 H new ATOM 0 HG SER A 27 -3.936 0.816 3.383 1.00 0.00 H new ATOM 379 N LEU A 28 -2.129 1.531 -1.090 1.00 0.00 N ATOM 380 CA LEU A 28 -0.801 1.333 -1.659 1.00 0.00 C ATOM 381 C LEU A 28 -0.275 2.624 -2.277 1.00 0.00 C ATOM 382 O LEU A 28 0.875 3.008 -2.057 1.00 0.00 O ATOM 383 CB LEU A 28 -0.836 0.226 -2.715 1.00 0.00 C ATOM 384 CG LEU A 28 0.289 0.251 -3.750 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.643 0.133 -3.070 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.101 -0.866 -4.767 1.00 0.00 C ATOM 0 H LEU A 28 -2.881 1.076 -1.607 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.129 1.037 -0.854 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.812 -0.737 -2.204 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.789 0.284 -3.242 1.00 0.00 H new ATOM 0 HG LEU A 28 0.253 1.205 -4.276 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.431 0.153 -3.823 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.778 0.967 -2.381 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.692 -0.805 -2.518 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.910 -0.834 -5.496 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.111 -1.829 -4.256 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.853 -0.736 -5.278 1.00 0.00 H new ATOM 398 N THR A 29 -1.125 3.294 -3.050 1.00 0.00 N ATOM 399 CA THR A 29 -0.747 4.543 -3.698 1.00 0.00 C ATOM 400 C THR A 29 -0.185 5.538 -2.689 1.00 0.00 C ATOM 401 O THR A 29 0.931 6.033 -2.845 1.00 0.00 O ATOM 402 CB THR A 29 -1.945 5.184 -4.423 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.480 4.271 -5.388 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.531 6.475 -5.115 1.00 0.00 C ATOM 0 H THR A 29 -2.080 2.992 -3.242 1.00 0.00 H new ATOM 0 HA THR A 29 0.023 4.299 -4.430 1.00 0.00 H new ATOM 0 HB THR A 29 -2.709 5.416 -3.681 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.242 4.686 -5.843 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.393 6.910 -5.620 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.151 7.179 -4.375 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.751 6.262 -5.846 1.00 0.00 H new ATOM 412 N VAL A 30 -0.966 5.828 -1.654 1.00 0.00 N ATOM 413 CA VAL A 30 -0.546 6.764 -0.618 1.00 0.00 C ATOM 414 C VAL A 30 0.754 6.312 0.037 1.00 0.00 C ATOM 415 O VAL A 30 1.488 7.119 0.608 1.00 0.00 O ATOM 416 CB VAL A 30 -1.627 6.921 0.469 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.779 5.631 1.261 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.292 8.085 1.389 1.00 0.00 C ATOM 0 H VAL A 30 -1.893 5.428 -1.510 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.389 7.726 -1.106 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.579 7.135 -0.017 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.547 5.761 2.024 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.068 4.823 0.589 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.831 5.383 1.739 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.066 8.181 2.150 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.331 7.904 1.870 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.239 9.005 0.807 1.00 0.00 H new ATOM 428 N HIS A 31 1.035 5.016 -0.052 1.00 0.00 N ATOM 429 CA HIS A 31 2.250 4.455 0.531 1.00 0.00 C ATOM 430 C HIS A 31 3.385 4.441 -0.488 1.00 0.00 C ATOM 431 O HIS A 31 4.549 4.261 -0.131 1.00 0.00 O ATOM 432 CB HIS A 31 1.988 3.038 1.041 1.00 0.00 C ATOM 433 CG HIS A 31 3.201 2.159 1.016 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.130 2.130 2.035 1.00 0.00 N ATOM 435 CD2 HIS A 31 3.635 1.274 0.088 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.083 1.265 1.734 1.00 0.00 C ATOM 437 NE2 HIS A 31 4.806 0.732 0.558 1.00 0.00 N ATOM 0 H HIS A 31 0.439 4.335 -0.522 1.00 0.00 H new ATOM 0 HA HIS A 31 2.547 5.085 1.369 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.610 3.092 2.062 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.206 2.581 0.435 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.150 1.038 -0.848 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.942 1.033 2.346 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.370 0.032 0.077 1.00 0.00 H new ATOM 445 N GLN A 32 3.037 4.632 -1.757 1.00 0.00 N ATOM 446 CA GLN A 32 4.028 4.639 -2.827 1.00 0.00 C ATOM 447 C GLN A 32 4.928 5.866 -2.727 1.00 0.00 C ATOM 448 O GLN A 32 6.114 5.806 -3.052 1.00 0.00 O ATOM 449 CB GLN A 32 3.336 4.610 -4.191 1.00 0.00 C ATOM 450 CG GLN A 32 4.167 3.951 -5.280 1.00 0.00 C ATOM 451 CD GLN A 32 4.272 2.448 -5.105 1.00 0.00 C ATOM 452 OE1 GLN A 32 5.370 1.890 -5.080 1.00 0.00 O ATOM 453 NE2 GLN A 32 3.129 1.785 -4.983 1.00 0.00 N ATOM 0 H GLN A 32 2.078 4.784 -2.069 1.00 0.00 H new ATOM 0 HA GLN A 32 4.646 3.748 -2.722 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.388 4.080 -4.097 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.101 5.631 -4.492 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.725 4.170 -6.252 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.167 4.384 -5.280 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.242 2.288 -5.009 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.137 0.772 -4.863 1.00 0.00 H new ATOM 462 N ARG A 33 4.357 6.978 -2.275 1.00 0.00 N ATOM 463 CA ARG A 33 5.108 8.219 -2.133 1.00 0.00 C ATOM 464 C ARG A 33 6.070 8.141 -0.951 1.00 0.00 C ATOM 465 O ARG A 33 7.096 8.822 -0.927 1.00 0.00 O ATOM 466 CB ARG A 33 4.153 9.400 -1.950 1.00 0.00 C ATOM 467 CG ARG A 33 3.174 9.219 -0.801 1.00 0.00 C ATOM 468 CD ARG A 33 1.791 8.834 -1.303 1.00 0.00 C ATOM 469 NE ARG A 33 1.391 9.623 -2.465 1.00 0.00 N ATOM 470 CZ ARG A 33 0.896 10.853 -2.382 1.00 0.00 C ATOM 471 NH1 ARG A 33 0.741 11.431 -1.199 1.00 0.00 N ATOM 472 NH2 ARG A 33 0.555 11.508 -3.485 1.00 0.00 N ATOM 0 H ARG A 33 3.377 7.044 -2.001 1.00 0.00 H new ATOM 0 HA ARG A 33 5.689 8.368 -3.043 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.736 10.305 -1.780 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.593 9.550 -2.873 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.544 8.449 -0.124 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.110 10.144 -0.227 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.781 7.775 -1.563 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.064 8.972 -0.503 1.00 0.00 H new ATOM 0 HE ARG A 33 1.497 9.207 -3.390 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.002 10.931 -0.349 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.361 12.376 -1.139 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.673 11.067 -4.397 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.175 12.452 -3.420 1.00 0.00 H new ATOM 486 N ILE A 34 5.731 7.308 0.027 1.00 0.00 N ATOM 487 CA ILE A 34 6.565 7.141 1.211 1.00 0.00 C ATOM 488 C ILE A 34 8.028 6.945 0.830 1.00 0.00 C ATOM 489 O ILE A 34 8.927 7.477 1.482 1.00 0.00 O ATOM 490 CB ILE A 34 6.103 5.942 2.060 1.00 0.00 C ATOM 491 CG1 ILE A 34 4.862 6.314 2.875 1.00 0.00 C ATOM 492 CG2 ILE A 34 7.225 5.478 2.976 1.00 0.00 C ATOM 493 CD1 ILE A 34 3.937 7.275 2.162 1.00 0.00 C ATOM 0 H ILE A 34 4.885 6.738 0.023 1.00 0.00 H new ATOM 0 HA ILE A 34 6.464 8.053 1.799 1.00 0.00 H new ATOM 0 HB ILE A 34 5.843 5.121 1.392 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.311 5.405 3.118 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.177 6.758 3.819 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.883 4.630 3.570 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.084 5.178 2.376 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.513 6.293 3.640 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.079 7.494 2.798 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.472 8.199 1.942 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.592 6.825 1.231 1.00 0.00 H new ATOM 505 N HIS A 35 8.260 6.180 -0.232 1.00 0.00 N ATOM 506 CA HIS A 35 9.616 5.916 -0.703 1.00 0.00 C ATOM 507 C HIS A 35 10.151 7.097 -1.506 1.00 0.00 C ATOM 508 O HIS A 35 11.356 7.353 -1.527 1.00 0.00 O ATOM 509 CB HIS A 35 9.644 4.648 -1.557 1.00 0.00 C ATOM 510 CG HIS A 35 8.850 3.518 -0.977 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.296 2.747 0.076 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.632 3.030 -1.308 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.388 1.834 0.366 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.367 1.984 -0.459 1.00 0.00 N ATOM 0 H HIS A 35 7.528 5.732 -0.783 1.00 0.00 H new ATOM 0 HA HIS A 35 10.256 5.772 0.168 1.00 0.00 H new ATOM 0 HB2 HIS A 35 9.259 4.880 -2.550 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.678 4.327 -1.683 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.988 3.395 -2.094 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.466 1.091 1.145 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.520 1.416 -0.464 1.00 0.00 H new ATOM 522 N THR A 36 9.249 7.814 -2.169 1.00 0.00 N ATOM 523 CA THR A 36 9.631 8.966 -2.975 1.00 0.00 C ATOM 524 C THR A 36 9.100 10.261 -2.371 1.00 0.00 C ATOM 525 O THR A 36 8.628 11.144 -3.086 1.00 0.00 O ATOM 526 CB THR A 36 9.112 8.837 -4.420 1.00 0.00 C ATOM 527 OG1 THR A 36 9.576 9.940 -5.207 1.00 0.00 O ATOM 528 CG2 THR A 36 7.592 8.792 -4.447 1.00 0.00 C ATOM 0 H THR A 36 8.248 7.617 -2.163 1.00 0.00 H new ATOM 0 HA THR A 36 10.721 8.995 -2.988 1.00 0.00 H new ATOM 0 HB THR A 36 9.494 7.906 -4.839 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.223 10.777 -4.838 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.249 8.701 -5.478 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.243 7.935 -3.871 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.193 9.708 -4.012 1.00 0.00 H new