USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 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 15 CYS SG : rot -142:sc= 0.534 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.0339 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 172:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.701 K(o=-4.7,f=-9.3!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -4.48! C(o=-4.7!,f=-9.4!) USER MOD Set 2.1: A 13 TYR OH : rot -58:sc= 0.0192 USER MOD Set 2.2: A 25 SER OG : rot -15:sc= 1.63 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.88! C(o=-1.9!,f=-4.9!) USER MOD Single : A 27 HIS : no HD1:sc= -0.624 K(o=-0.62,f=-0.073) USER MOD Single : A 29 ASN : amide:sc= -0.0861 K(o=-0.086,f=-1.4) USER MOD Single : A 30 GLN : amide:sc= -0.0629 K(o=-0.063,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 4.024 4.712 -4.738 1.00 0.00 N ATOM 103 CA LYS A 11 3.688 5.061 -3.363 1.00 0.00 C ATOM 104 C LYS A 11 4.904 4.917 -2.453 1.00 0.00 C ATOM 105 O LYS A 11 5.629 3.923 -2.497 1.00 0.00 O ATOM 106 CB LYS A 11 2.549 4.175 -2.854 1.00 0.00 C ATOM 107 CG LYS A 11 1.169 4.766 -3.085 1.00 0.00 C ATOM 108 CD LYS A 11 0.847 4.866 -4.567 1.00 0.00 C ATOM 109 CE LYS A 11 -0.618 5.203 -4.797 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.071 4.808 -6.160 1.00 0.00 N ATOM 0 HA LYS A 11 3.365 6.102 -3.347 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.607 3.205 -3.347 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.686 3.999 -1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.420 4.148 -2.590 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.116 5.756 -2.632 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.474 5.631 -5.026 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.086 3.922 -5.057 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.229 4.696 -4.050 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.770 6.274 -4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.075 5.054 -6.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.505 5.311 -6.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.950 3.782 -6.282 1.00 0.00 H new ATOM 124 N PRO A 12 5.133 5.932 -1.605 1.00 0.00 N ATOM 125 CA PRO A 12 6.259 5.940 -0.667 1.00 0.00 C ATOM 126 C PRO A 12 6.091 4.916 0.450 1.00 0.00 C ATOM 127 O PRO A 12 7.070 4.463 1.043 1.00 0.00 O ATOM 128 CB PRO A 12 6.236 7.361 -0.098 1.00 0.00 C ATOM 129 CG PRO A 12 4.821 7.805 -0.246 1.00 0.00 C ATOM 130 CD PRO A 12 4.310 7.148 -1.498 1.00 0.00 C ATOM 0 HA PRO A 12 7.197 5.676 -1.155 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.548 7.374 0.946 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.916 8.017 -0.642 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.227 7.511 0.619 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.758 8.891 -0.321 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.249 6.910 -1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.431 7.793 -2.368 1.00 0.00 H new ATOM 138 N TYR A 13 4.844 4.554 0.732 1.00 0.00 N ATOM 139 CA TYR A 13 4.548 3.584 1.779 1.00 0.00 C ATOM 140 C TYR A 13 3.904 2.331 1.195 1.00 0.00 C ATOM 141 O TYR A 13 3.055 2.412 0.307 1.00 0.00 O ATOM 142 CB TYR A 13 3.625 4.203 2.830 1.00 0.00 C ATOM 143 CG TYR A 13 4.116 5.531 3.361 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.047 5.587 4.391 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.649 6.729 2.834 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.498 6.798 4.881 1.00 0.00 C ATOM 147 CE2 TYR A 13 4.096 7.944 3.316 1.00 0.00 C ATOM 148 CZ TYR A 13 5.020 7.973 4.340 1.00 0.00 C ATOM 149 OH TYR A 13 5.466 9.182 4.823 1.00 0.00 O ATOM 0 H TYR A 13 4.022 4.918 0.250 1.00 0.00 H new ATOM 0 HA TYR A 13 5.488 3.300 2.252 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.634 4.339 2.396 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.517 3.507 3.661 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.425 4.669 4.816 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.924 6.710 2.034 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.221 6.824 5.683 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.724 8.866 2.894 1.00 0.00 H new ATOM 0 HH TYR A 13 5.272 9.243 5.782 1.00 0.00 H new ATOM 159 N SER A 14 4.314 1.172 1.701 1.00 0.00 N ATOM 160 CA SER A 14 3.780 -0.100 1.228 1.00 0.00 C ATOM 161 C SER A 14 3.621 -1.085 2.382 1.00 0.00 C ATOM 162 O SER A 14 4.355 -1.027 3.369 1.00 0.00 O ATOM 163 CB SER A 14 4.697 -0.695 0.158 1.00 0.00 C ATOM 164 OG SER A 14 5.958 -1.043 0.702 1.00 0.00 O ATOM 0 H SER A 14 5.014 1.088 2.438 1.00 0.00 H new ATOM 0 HA SER A 14 2.798 0.085 0.793 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.229 -1.578 -0.276 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.832 0.024 -0.650 1.00 0.00 H new ATOM 0 HG SER A 14 6.524 -1.422 -0.002 1.00 0.00 H new ATOM 170 N CYS A 15 2.656 -1.989 2.251 1.00 0.00 N ATOM 171 CA CYS A 15 2.397 -2.987 3.282 1.00 0.00 C ATOM 172 C CYS A 15 3.223 -4.247 3.038 1.00 0.00 C ATOM 173 O CYS A 15 3.188 -4.823 1.951 1.00 0.00 O ATOM 174 CB CYS A 15 0.909 -3.338 3.319 1.00 0.00 C ATOM 175 SG CYS A 15 0.521 -4.832 4.287 1.00 0.00 S ATOM 0 H CYS A 15 2.040 -2.051 1.440 1.00 0.00 H new ATOM 0 HA CYS A 15 2.687 -2.564 4.244 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.358 -2.495 3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.554 -3.477 2.298 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.424 -5.499 3.695 1.00 0.00 H new ATOM 180 N ASN A 16 3.964 -4.669 4.057 1.00 0.00 N ATOM 181 CA ASN A 16 4.799 -5.860 3.954 1.00 0.00 C ATOM 182 C ASN A 16 4.149 -7.043 4.665 1.00 0.00 C ATOM 183 O ASN A 16 4.811 -7.785 5.391 1.00 0.00 O ATOM 184 CB ASN A 16 6.183 -5.592 4.547 1.00 0.00 C ATOM 185 CG ASN A 16 6.198 -5.715 6.058 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.158 -5.621 6.710 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.382 -5.926 6.623 1.00 0.00 N ATOM 0 H ASN A 16 4.003 -4.204 4.964 1.00 0.00 H new ATOM 0 HA ASN A 16 4.906 -6.107 2.898 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.900 -6.294 4.121 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.509 -4.591 4.263 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.455 -6.017 7.636 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.218 -5.997 6.043 1.00 0.00 H new ATOM 194 N VAL A 17 2.848 -7.213 4.452 1.00 0.00 N ATOM 195 CA VAL A 17 2.108 -8.306 5.071 1.00 0.00 C ATOM 196 C VAL A 17 1.229 -9.022 4.051 1.00 0.00 C ATOM 197 O VAL A 17 1.284 -10.245 3.918 1.00 0.00 O ATOM 198 CB VAL A 17 1.226 -7.802 6.229 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.468 -8.958 6.865 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.071 -7.074 7.263 1.00 0.00 C ATOM 0 H VAL A 17 2.285 -6.607 3.855 1.00 0.00 H new ATOM 0 HA VAL A 17 2.846 -9.005 5.464 1.00 0.00 H new ATOM 0 HB VAL A 17 0.497 -7.098 5.828 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.150 -8.583 7.681 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.168 -9.432 6.117 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.178 -9.689 7.253 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.432 -6.725 8.074 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.824 -7.754 7.661 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.563 -6.221 6.796 1.00 0.00 H new ATOM 210 N CYS A 18 0.419 -8.252 3.333 1.00 0.00 N ATOM 211 CA CYS A 18 -0.473 -8.811 2.324 1.00 0.00 C ATOM 212 C CYS A 18 -0.118 -8.289 0.935 1.00 0.00 C ATOM 213 O CYS A 18 -0.106 -9.041 -0.038 1.00 0.00 O ATOM 214 CB CYS A 18 -1.927 -8.468 2.653 1.00 0.00 C ATOM 215 SG CYS A 18 -2.337 -6.703 2.465 1.00 0.00 S ATOM 0 H CYS A 18 0.362 -7.238 3.431 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.352 -9.894 2.328 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.582 -9.053 2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.137 -8.771 3.679 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.588 -6.514 2.764 1.00 0.00 H new ATOM 220 N GLY A 19 0.172 -6.994 0.851 1.00 0.00 N ATOM 221 CA GLY A 19 0.524 -6.393 -0.422 1.00 0.00 C ATOM 222 C GLY A 19 -0.348 -5.200 -0.760 1.00 0.00 C ATOM 223 O GLY A 19 -1.304 -5.317 -1.527 1.00 0.00 O ATOM 0 H GLY A 19 0.169 -6.350 1.642 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.568 -6.081 -0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.434 -7.140 -1.210 1.00 0.00 H new ATOM 227 N LYS A 20 -0.019 -4.047 -0.187 1.00 0.00 N ATOM 228 CA LYS A 20 -0.778 -2.826 -0.431 1.00 0.00 C ATOM 229 C LYS A 20 0.150 -1.621 -0.542 1.00 0.00 C ATOM 230 O LYS A 20 1.315 -1.685 -0.149 1.00 0.00 O ATOM 231 CB LYS A 20 -1.793 -2.600 0.692 1.00 0.00 C ATOM 232 CG LYS A 20 -2.860 -1.574 0.350 1.00 0.00 C ATOM 233 CD LYS A 20 -4.154 -1.845 1.098 1.00 0.00 C ATOM 234 CE LYS A 20 -5.074 -2.763 0.307 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.976 -3.545 1.197 1.00 0.00 N ATOM 0 H LYS A 20 0.769 -3.933 0.450 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.309 -2.941 -1.376 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.275 -3.548 0.931 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.264 -2.277 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.498 -0.576 0.597 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.049 -1.588 -0.723 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.929 -2.298 2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.664 -0.903 1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.672 -2.170 -0.385 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.475 -3.447 -0.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.676 -4.054 0.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.416 -4.228 1.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.467 -2.899 1.847 1.00 0.00 H new ATOM 249 N ALA A 21 -0.373 -0.524 -1.079 1.00 0.00 N ATOM 250 CA ALA A 21 0.408 0.696 -1.238 1.00 0.00 C ATOM 251 C ALA A 21 -0.387 1.919 -0.794 1.00 0.00 C ATOM 252 O ALA A 21 -1.529 2.114 -1.211 1.00 0.00 O ATOM 253 CB ALA A 21 0.856 0.851 -2.684 1.00 0.00 C ATOM 0 H ALA A 21 -1.335 -0.455 -1.411 1.00 0.00 H new ATOM 0 HA ALA A 21 1.290 0.619 -0.602 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.438 1.766 -2.788 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.470 -0.004 -2.968 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.019 0.902 -3.332 1.00 0.00 H new ATOM 259 N PHE A 22 0.222 2.740 0.054 1.00 0.00 N ATOM 260 CA PHE A 22 -0.430 3.944 0.556 1.00 0.00 C ATOM 261 C PHE A 22 0.386 5.187 0.215 1.00 0.00 C ATOM 262 O PHE A 22 1.513 5.090 -0.271 1.00 0.00 O ATOM 263 CB PHE A 22 -0.628 3.849 2.070 1.00 0.00 C ATOM 264 CG PHE A 22 -1.438 2.658 2.495 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.826 1.440 2.743 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.812 2.756 2.648 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.569 0.342 3.134 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.560 1.662 3.039 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.938 0.454 3.283 1.00 0.00 C ATOM 0 H PHE A 22 1.167 2.594 0.409 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.404 4.027 0.074 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.348 3.806 2.554 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.119 4.756 2.422 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.244 1.347 2.629 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.304 3.699 2.459 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.080 -0.602 3.323 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.630 1.752 3.154 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.521 -0.402 3.590 1.00 0.00 H new ATOM 279 N VAL A 23 -0.192 6.356 0.473 1.00 0.00 N ATOM 280 CA VAL A 23 0.481 7.620 0.194 1.00 0.00 C ATOM 281 C VAL A 23 1.084 8.212 1.463 1.00 0.00 C ATOM 282 O VAL A 23 2.089 8.923 1.412 1.00 0.00 O ATOM 283 CB VAL A 23 -0.485 8.645 -0.428 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.243 9.942 -0.743 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.136 8.072 -1.679 1.00 0.00 C ATOM 0 H VAL A 23 -1.124 6.454 0.875 1.00 0.00 H new ATOM 0 HA VAL A 23 1.278 7.404 -0.518 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.270 8.864 0.295 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.456 10.654 -1.182 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.657 10.359 0.175 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.050 9.744 -1.448 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.816 8.810 -2.106 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.365 7.823 -2.409 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.694 7.172 -1.419 1.00 0.00 H new ATOM 295 N LEU A 24 0.466 7.915 2.600 1.00 0.00 N ATOM 296 CA LEU A 24 0.942 8.417 3.884 1.00 0.00 C ATOM 297 C LEU A 24 1.244 7.268 4.841 1.00 0.00 C ATOM 298 O LEU A 24 0.967 6.107 4.539 1.00 0.00 O ATOM 299 CB LEU A 24 -0.096 9.353 4.505 1.00 0.00 C ATOM 300 CG LEU A 24 -0.704 10.397 3.567 1.00 0.00 C ATOM 301 CD1 LEU A 24 -1.948 11.014 4.190 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.318 11.474 3.234 1.00 0.00 C ATOM 0 H LEU A 24 -0.367 7.329 2.659 1.00 0.00 H new ATOM 0 HA LEU A 24 1.864 8.971 3.709 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.904 8.747 4.914 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.368 9.873 5.343 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.994 9.901 2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.367 11.754 3.509 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.686 10.234 4.377 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.683 11.496 5.131 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.132 12.208 2.566 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.639 11.967 4.152 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.180 11.019 2.746 1.00 0.00 H new ATOM 314 N SER A 25 1.812 7.600 5.996 1.00 0.00 N ATOM 315 CA SER A 25 2.152 6.596 6.997 1.00 0.00 C ATOM 316 C SER A 25 0.916 6.170 7.782 1.00 0.00 C ATOM 317 O SER A 25 0.649 4.980 7.944 1.00 0.00 O ATOM 318 CB SER A 25 3.216 7.139 7.953 1.00 0.00 C ATOM 319 OG SER A 25 4.294 7.720 7.240 1.00 0.00 O ATOM 0 H SER A 25 2.046 8.557 6.262 1.00 0.00 H new ATOM 0 HA SER A 25 2.550 5.723 6.479 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.770 7.883 8.614 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.587 6.332 8.585 1.00 0.00 H new ATOM 0 HG SER A 25 4.250 7.446 6.300 1.00 0.00 H new ATOM 325 N ALA A 26 0.164 7.153 8.269 1.00 0.00 N ATOM 326 CA ALA A 26 -1.045 6.881 9.035 1.00 0.00 C ATOM 327 C ALA A 26 -1.930 5.864 8.324 1.00 0.00 C ATOM 328 O ALA A 26 -2.509 4.980 8.955 1.00 0.00 O ATOM 329 CB ALA A 26 -1.814 8.171 9.283 1.00 0.00 C ATOM 0 H ALA A 26 0.372 8.144 8.146 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.749 6.457 9.994 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.715 7.953 9.856 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.188 8.866 9.842 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.091 8.619 8.329 1.00 0.00 H new ATOM 335 N HIS A 27 -2.032 5.995 7.005 1.00 0.00 N ATOM 336 CA HIS A 27 -2.847 5.086 6.206 1.00 0.00 C ATOM 337 C HIS A 27 -2.279 3.671 6.245 1.00 0.00 C ATOM 338 O HIS A 27 -3.025 2.693 6.317 1.00 0.00 O ATOM 339 CB HIS A 27 -2.928 5.577 4.760 1.00 0.00 C ATOM 340 CG HIS A 27 -3.811 6.773 4.582 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.696 7.641 3.517 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.828 7.244 5.341 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.604 8.594 3.629 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.304 8.376 4.727 1.00 0.00 N ATOM 0 H HIS A 27 -1.560 6.722 6.467 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.850 5.067 6.632 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.925 5.821 4.411 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.296 4.767 4.130 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.196 6.810 6.259 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.749 9.412 2.939 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.073 8.955 5.064 1.00 0.00 H new ATOM 352 N LEU A 28 -0.955 3.568 6.196 1.00 0.00 N ATOM 353 CA LEU A 28 -0.287 2.272 6.225 1.00 0.00 C ATOM 354 C LEU A 28 -0.475 1.592 7.577 1.00 0.00 C ATOM 355 O LEU A 28 -0.679 0.381 7.651 1.00 0.00 O ATOM 356 CB LEU A 28 1.205 2.438 5.928 1.00 0.00 C ATOM 357 CG LEU A 28 2.076 1.203 6.154 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.665 0.080 5.214 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.547 1.546 5.968 1.00 0.00 C ATOM 0 H LEU A 28 -0.323 4.367 6.136 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.736 1.643 5.457 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.316 2.751 4.890 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.590 3.248 6.548 1.00 0.00 H new ATOM 0 HG LEU A 28 1.930 0.862 7.179 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.296 -0.791 5.390 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.623 -0.184 5.396 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.780 0.409 4.181 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.152 0.655 6.133 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.710 1.913 4.955 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.834 2.317 6.683 1.00 0.00 H new ATOM 371 N ASN A 29 -0.406 2.381 8.645 1.00 0.00 N ATOM 372 CA ASN A 29 -0.571 1.855 9.995 1.00 0.00 C ATOM 373 C ASN A 29 -1.999 1.366 10.219 1.00 0.00 C ATOM 374 O ASN A 29 -2.216 0.250 10.689 1.00 0.00 O ATOM 375 CB ASN A 29 -0.219 2.927 11.029 1.00 0.00 C ATOM 376 CG ASN A 29 1.170 3.499 10.819 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.957 2.974 10.031 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.477 4.581 11.526 1.00 0.00 N ATOM 0 H ASN A 29 -0.237 3.386 8.601 1.00 0.00 H new ATOM 0 HA ASN A 29 0.106 1.009 10.113 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.952 3.732 10.978 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.285 2.499 12.029 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.397 5.011 11.427 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.793 4.982 12.167 1.00 0.00 H new ATOM 385 N GLN A 30 -2.967 2.210 9.877 1.00 0.00 N ATOM 386 CA GLN A 30 -4.374 1.863 10.041 1.00 0.00 C ATOM 387 C GLN A 30 -4.709 0.579 9.289 1.00 0.00 C ATOM 388 O GLN A 30 -5.716 -0.072 9.570 1.00 0.00 O ATOM 389 CB GLN A 30 -5.263 3.005 9.545 1.00 0.00 C ATOM 390 CG GLN A 30 -5.113 4.286 10.350 1.00 0.00 C ATOM 391 CD GLN A 30 -5.974 4.297 11.597 1.00 0.00 C ATOM 392 OE1 GLN A 30 -6.764 3.381 11.828 1.00 0.00 O ATOM 393 NE2 GLN A 30 -5.824 5.335 12.411 1.00 0.00 N ATOM 0 H GLN A 30 -2.803 3.137 9.485 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.561 1.700 11.102 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.026 3.212 8.501 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.304 2.685 9.578 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.068 4.412 10.634 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.378 5.137 9.723 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.157 6.072 12.180 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.375 5.396 13.267 1.00 0.00 H new ATOM 402 N HIS A 31 -3.860 0.221 8.331 1.00 0.00 N ATOM 403 CA HIS A 31 -4.066 -0.986 7.539 1.00 0.00 C ATOM 404 C HIS A 31 -3.562 -2.218 8.284 1.00 0.00 C ATOM 405 O HIS A 31 -4.212 -3.264 8.287 1.00 0.00 O ATOM 406 CB HIS A 31 -3.356 -0.864 6.191 1.00 0.00 C ATOM 407 CG HIS A 31 -3.374 -2.128 5.387 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.527 -2.663 4.853 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.371 -2.962 5.027 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.233 -3.774 4.200 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.931 -3.977 4.290 1.00 0.00 N ATOM 0 H HIS A 31 -3.023 0.749 8.085 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.136 -1.100 7.368 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.826 -0.069 5.613 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.321 -0.566 6.360 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.325 -2.850 5.273 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.937 -4.408 3.681 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.424 -4.760 3.879 1.00 0.00 H new ATOM 419 N LEU A 32 -2.399 -2.088 8.913 1.00 0.00 N ATOM 420 CA LEU A 32 -1.806 -3.191 9.661 1.00 0.00 C ATOM 421 C LEU A 32 -2.822 -3.811 10.614 1.00 0.00 C ATOM 422 O LEU A 32 -2.796 -5.015 10.869 1.00 0.00 O ATOM 423 CB LEU A 32 -0.586 -2.704 10.445 1.00 0.00 C ATOM 424 CG LEU A 32 0.593 -2.204 9.609 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.616 -1.506 10.492 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.237 -3.357 8.852 1.00 0.00 C ATOM 0 H LEU A 32 -1.848 -1.230 8.920 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.492 -3.953 8.948 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.903 -1.899 11.108 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.237 -3.520 11.078 1.00 0.00 H new ATOM 0 HG LEU A 32 0.219 -1.483 8.883 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.448 -1.157 9.880 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.149 -0.655 10.988 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.986 -2.205 11.242 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.074 -2.983 8.263 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.597 -4.102 9.561 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.502 -3.813 8.189 1.00 0.00 H new ATOM 438 N ARG A 33 -3.719 -2.980 11.137 1.00 0.00 N ATOM 439 CA ARG A 33 -4.745 -3.447 12.061 1.00 0.00 C ATOM 440 C ARG A 33 -5.543 -4.597 11.452 1.00 0.00 C ATOM 441 O ARG A 33 -6.019 -5.481 12.164 1.00 0.00 O ATOM 442 CB ARG A 33 -5.687 -2.300 12.433 1.00 0.00 C ATOM 443 CG ARG A 33 -5.090 -1.323 13.434 1.00 0.00 C ATOM 444 CD ARG A 33 -3.747 -0.792 12.960 1.00 0.00 C ATOM 445 NE ARG A 33 -3.159 0.141 13.918 1.00 0.00 N ATOM 446 CZ ARG A 33 -3.642 1.355 14.153 1.00 0.00 C ATOM 447 NH1 ARG A 33 -4.716 1.782 13.503 1.00 0.00 N ATOM 448 NH2 ARG A 33 -3.051 2.146 15.040 1.00 0.00 N ATOM 0 H ARG A 33 -3.755 -1.981 10.936 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.249 -3.808 12.962 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.961 -1.758 11.528 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.606 -2.715 12.847 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.778 -0.491 13.587 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.968 -1.817 14.398 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.064 -1.626 12.800 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.873 -0.294 11.999 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.332 -0.157 14.435 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.173 1.177 12.821 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.085 2.715 13.685 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.225 1.821 15.542 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.423 3.079 15.220 1.00 0.00 H new ATOM 462 N VAL A 34 -5.686 -4.577 10.131 1.00 0.00 N ATOM 463 CA VAL A 34 -6.425 -5.617 9.426 1.00 0.00 C ATOM 464 C VAL A 34 -5.703 -6.957 9.508 1.00 0.00 C ATOM 465 O VAL A 34 -6.304 -8.012 9.308 1.00 0.00 O ATOM 466 CB VAL A 34 -6.636 -5.250 7.945 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.113 -3.812 7.813 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.355 -5.469 7.154 1.00 0.00 C ATOM 0 H VAL A 34 -5.300 -3.851 9.527 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.396 -5.701 9.914 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.407 -5.902 7.534 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.256 -3.571 6.760 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.057 -3.692 8.344 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.368 -3.141 8.240 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.522 -5.205 6.110 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.563 -4.843 7.564 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.061 -6.516 7.220 1.00 0.00 H new ATOM 478 N HIS A 35 -4.408 -6.907 9.805 1.00 0.00 N ATOM 479 CA HIS A 35 -3.602 -8.118 9.916 1.00 0.00 C ATOM 480 C HIS A 35 -3.509 -8.578 11.367 1.00 0.00 C ATOM 481 O HIS A 35 -3.880 -9.705 11.698 1.00 0.00 O ATOM 482 CB HIS A 35 -2.200 -7.876 9.354 1.00 0.00 C ATOM 483 CG HIS A 35 -2.198 -7.390 7.938 1.00 0.00 C ATOM 484 ND1 HIS A 35 -3.026 -7.907 6.963 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.463 -6.428 7.333 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.800 -7.284 5.821 1.00 0.00 C ATOM 487 NE2 HIS A 35 -1.856 -6.381 6.018 1.00 0.00 N ATOM 0 H HIS A 35 -3.895 -6.042 9.973 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.088 -8.902 9.336 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.687 -7.146 9.981 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.629 -8.803 9.412 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.708 -5.812 7.798 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.302 -7.479 4.885 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.480 -5.751 5.309 1.00 0.00 H new