USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 143:sc= -1.34 USER MOD Set 1.2: A 18 CYS SG : rot -96:sc= 0.409 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.05 K(o=-13,f=-17) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -10.8! C(o=-13!,f=-18!) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= -0.0594 (180deg=-0.296) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.92 X(o=-0.92,f=-1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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) USER MOD Single : A 25 ASN : amide:sc= -1.58! C(o=-1.6!,f=-1.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.008) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.645 -10.774 1.288 1.00 0.00 N ATOM 103 CA LYS A 11 -6.094 -9.413 1.021 1.00 0.00 C ATOM 104 C LYS A 11 -5.653 -8.956 -0.365 1.00 0.00 C ATOM 105 O LYS A 11 -4.492 -9.094 -0.750 1.00 0.00 O ATOM 106 CB LYS A 11 -5.547 -8.456 2.083 1.00 0.00 C ATOM 107 CG LYS A 11 -6.406 -7.221 2.290 1.00 0.00 C ATOM 108 CD LYS A 11 -7.697 -7.555 3.018 1.00 0.00 C ATOM 109 CE LYS A 11 -7.449 -7.840 4.491 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.020 -6.619 5.227 1.00 0.00 N ATOM 0 HA LYS A 11 -7.183 -9.403 1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.459 -8.989 3.029 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.542 -8.145 1.797 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.847 -6.479 2.861 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.638 -6.772 1.324 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.396 -6.725 2.920 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.165 -8.423 2.552 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.359 -8.236 4.943 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.684 -8.610 4.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.089 -6.788 6.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.036 -6.392 4.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.635 -5.822 4.966 1.00 0.00 H new ATOM 124 N PRO A 12 -6.600 -8.398 -1.135 1.00 0.00 N ATOM 125 CA PRO A 12 -6.331 -7.908 -2.490 1.00 0.00 C ATOM 126 C PRO A 12 -5.455 -6.659 -2.492 1.00 0.00 C ATOM 127 O PRO A 12 -4.795 -6.355 -3.485 1.00 0.00 O ATOM 128 CB PRO A 12 -7.725 -7.583 -3.032 1.00 0.00 C ATOM 129 CG PRO A 12 -8.549 -7.310 -1.822 1.00 0.00 C ATOM 130 CD PRO A 12 -8.005 -8.202 -0.740 1.00 0.00 C ATOM 0 HA PRO A 12 -5.785 -8.639 -3.087 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.700 -6.719 -3.697 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.130 -8.416 -3.607 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.482 -6.261 -1.533 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.601 -7.523 -2.010 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.085 -7.737 0.243 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.544 -9.148 -0.690 1.00 0.00 H new ATOM 138 N TYR A 13 -5.454 -5.941 -1.374 1.00 0.00 N ATOM 139 CA TYR A 13 -4.660 -4.725 -1.248 1.00 0.00 C ATOM 140 C TYR A 13 -3.414 -4.973 -0.404 1.00 0.00 C ATOM 141 O TYR A 13 -3.441 -4.838 0.819 1.00 0.00 O ATOM 142 CB TYR A 13 -5.498 -3.607 -0.625 1.00 0.00 C ATOM 143 CG TYR A 13 -6.449 -2.948 -1.599 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.290 -3.709 -2.401 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.507 -1.565 -1.716 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.160 -3.111 -3.293 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.375 -0.959 -2.603 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.199 -1.736 -3.390 1.00 0.00 C ATOM 149 OH TYR A 13 -9.065 -1.137 -4.275 1.00 0.00 O ATOM 0 H TYR A 13 -5.994 -6.180 -0.542 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.345 -4.421 -2.246 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.070 -4.015 0.209 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.830 -2.850 -0.214 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.264 -4.786 -2.326 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.862 -0.953 -1.103 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.806 -3.717 -3.911 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.408 0.118 -2.680 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.969 -0.163 -4.219 1.00 0.00 H new ATOM 159 N LYS A 14 -2.321 -5.335 -1.067 1.00 0.00 N ATOM 160 CA LYS A 14 -1.062 -5.600 -0.381 1.00 0.00 C ATOM 161 C LYS A 14 0.061 -4.741 -0.953 1.00 0.00 C ATOM 162 O LYS A 14 0.269 -4.700 -2.166 1.00 0.00 O ATOM 163 CB LYS A 14 -0.696 -7.081 -0.499 1.00 0.00 C ATOM 164 CG LYS A 14 0.507 -7.479 0.340 1.00 0.00 C ATOM 165 CD LYS A 14 0.633 -8.989 0.453 1.00 0.00 C ATOM 166 CE LYS A 14 1.425 -9.391 1.688 1.00 0.00 C ATOM 167 NZ LYS A 14 1.241 -10.830 2.021 1.00 0.00 N ATOM 0 H LYS A 14 -2.282 -5.452 -2.080 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.190 -5.346 0.671 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.553 -7.684 -0.199 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.493 -7.314 -1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.414 -7.070 -0.105 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.417 -7.045 1.336 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.360 -9.436 0.495 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.122 -9.382 -0.438 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.483 -9.189 1.522 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.113 -8.780 2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.797 -11.064 2.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.235 -11.018 2.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.563 -11.415 1.223 1.00 0.00 H new ATOM 181 N CYS A 15 0.783 -4.056 -0.073 1.00 0.00 N ATOM 182 CA CYS A 15 1.886 -3.198 -0.489 1.00 0.00 C ATOM 183 C CYS A 15 3.036 -4.027 -1.056 1.00 0.00 C ATOM 184 O CYS A 15 3.556 -4.922 -0.390 1.00 0.00 O ATOM 185 CB CYS A 15 2.381 -2.359 0.690 1.00 0.00 C ATOM 186 SG CYS A 15 3.716 -1.195 0.266 1.00 0.00 S ATOM 0 H CYS A 15 0.624 -4.078 0.934 1.00 0.00 H new ATOM 0 HA CYS A 15 1.520 -2.533 -1.271 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.541 -1.798 1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.733 -3.028 1.476 1.00 0.00 H new ATOM 0 HG CYS A 15 3.558 -0.091 0.934 1.00 0.00 H new ATOM 191 N ASN A 16 3.426 -3.722 -2.289 1.00 0.00 N ATOM 192 CA ASN A 16 4.514 -4.438 -2.945 1.00 0.00 C ATOM 193 C ASN A 16 5.865 -4.021 -2.370 1.00 0.00 C ATOM 194 O ASN A 16 6.851 -4.748 -2.489 1.00 0.00 O ATOM 195 CB ASN A 16 4.487 -4.178 -4.453 1.00 0.00 C ATOM 196 CG ASN A 16 5.422 -5.098 -5.215 1.00 0.00 C ATOM 197 OD1 ASN A 16 6.629 -5.114 -4.973 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.866 -5.870 -6.142 1.00 0.00 N ATOM 0 H ASN A 16 3.005 -2.984 -2.854 1.00 0.00 H new ATOM 0 HA ASN A 16 4.375 -5.504 -2.764 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.470 -4.310 -4.824 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.765 -3.142 -4.645 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.444 -6.509 -6.687 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.861 -5.823 -6.309 1.00 0.00 H new ATOM 205 N GLU A 17 5.900 -2.848 -1.747 1.00 0.00 N ATOM 206 CA GLU A 17 7.130 -2.335 -1.155 1.00 0.00 C ATOM 207 C GLU A 17 7.611 -3.245 -0.028 1.00 0.00 C ATOM 208 O GLU A 17 8.762 -3.682 -0.016 1.00 0.00 O ATOM 209 CB GLU A 17 6.913 -0.917 -0.623 1.00 0.00 C ATOM 210 CG GLU A 17 6.235 0.010 -1.618 1.00 0.00 C ATOM 211 CD GLU A 17 7.103 0.302 -2.827 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.394 -0.641 -3.591 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.491 1.475 -3.008 1.00 0.00 O ATOM 0 H GLU A 17 5.092 -2.235 -1.639 1.00 0.00 H new ATOM 0 HA GLU A 17 7.895 -2.311 -1.931 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.310 -0.967 0.284 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.877 -0.492 -0.342 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.298 -0.439 -1.948 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.982 0.947 -1.122 1.00 0.00 H new ATOM 220 N CYS A 18 6.722 -3.525 0.919 1.00 0.00 N ATOM 221 CA CYS A 18 7.054 -4.381 2.051 1.00 0.00 C ATOM 222 C CYS A 18 6.167 -5.623 2.073 1.00 0.00 C ATOM 223 O CYS A 18 6.657 -6.748 2.159 1.00 0.00 O ATOM 224 CB CYS A 18 6.902 -3.609 3.363 1.00 0.00 C ATOM 225 SG CYS A 18 5.301 -2.759 3.544 1.00 0.00 S ATOM 0 H CYS A 18 5.765 -3.171 0.925 1.00 0.00 H new ATOM 0 HA CYS A 18 8.091 -4.699 1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.030 -4.300 4.196 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.702 -2.872 3.434 1.00 0.00 H new ATOM 0 HG CYS A 18 5.421 -1.522 3.164 1.00 0.00 H new ATOM 230 N GLY A 19 4.856 -5.409 1.994 1.00 0.00 N ATOM 231 CA GLY A 19 3.922 -6.519 2.006 1.00 0.00 C ATOM 232 C GLY A 19 2.851 -6.363 3.068 1.00 0.00 C ATOM 233 O GLY A 19 2.423 -7.343 3.677 1.00 0.00 O ATOM 0 H GLY A 19 4.425 -4.487 1.922 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.450 -6.603 1.027 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.467 -7.447 2.178 1.00 0.00 H new ATOM 237 N LYS A 20 2.417 -5.127 3.291 1.00 0.00 N ATOM 238 CA LYS A 20 1.389 -4.845 4.286 1.00 0.00 C ATOM 239 C LYS A 20 0.009 -4.780 3.640 1.00 0.00 C ATOM 240 O LYS A 20 -0.207 -4.031 2.687 1.00 0.00 O ATOM 241 CB LYS A 20 1.692 -3.526 5.002 1.00 0.00 C ATOM 242 CG LYS A 20 1.025 -3.404 6.361 1.00 0.00 C ATOM 243 CD LYS A 20 1.929 -3.908 7.473 1.00 0.00 C ATOM 244 CE LYS A 20 1.124 -4.397 8.667 1.00 0.00 C ATOM 245 NZ LYS A 20 0.442 -3.278 9.373 1.00 0.00 N ATOM 0 H LYS A 20 2.761 -4.304 2.796 1.00 0.00 H new ATOM 0 HA LYS A 20 1.391 -5.656 5.014 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.771 -3.429 5.126 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.368 -2.698 4.372 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.764 -2.362 6.547 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.094 -3.971 6.363 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.553 -4.719 7.097 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.600 -3.109 7.788 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.381 -5.121 8.332 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.784 -4.916 9.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.096 -3.653 10.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.152 -2.599 9.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.207 -2.798 8.717 1.00 0.00 H new ATOM 259 N VAL A 21 -0.923 -5.568 4.166 1.00 0.00 N ATOM 260 CA VAL A 21 -2.284 -5.598 3.642 1.00 0.00 C ATOM 261 C VAL A 21 -3.218 -4.743 4.491 1.00 0.00 C ATOM 262 O VAL A 21 -3.029 -4.610 5.700 1.00 0.00 O ATOM 263 CB VAL A 21 -2.831 -7.037 3.585 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.051 -7.866 2.577 1.00 0.00 C ATOM 265 CG2 VAL A 21 -2.787 -7.678 4.964 1.00 0.00 C ATOM 0 H VAL A 21 -0.761 -6.194 4.955 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.244 -5.192 2.631 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.871 -6.999 3.260 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.452 -8.879 2.551 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.140 -7.415 1.589 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.001 -7.899 2.868 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.177 -8.694 4.906 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.757 -7.705 5.320 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.395 -7.095 5.656 1.00 0.00 H new ATOM 275 N PHE A 22 -4.228 -4.165 3.849 1.00 0.00 N ATOM 276 CA PHE A 22 -5.193 -3.322 4.544 1.00 0.00 C ATOM 277 C PHE A 22 -6.604 -3.556 4.011 1.00 0.00 C ATOM 278 O PHE A 22 -6.787 -3.974 2.867 1.00 0.00 O ATOM 279 CB PHE A 22 -4.817 -1.847 4.392 1.00 0.00 C ATOM 280 CG PHE A 22 -3.365 -1.568 4.655 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.401 -1.896 3.714 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.963 -0.979 5.842 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.064 -1.642 3.954 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.627 -0.722 6.088 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.677 -1.053 5.142 1.00 0.00 C ATOM 0 H PHE A 22 -4.399 -4.265 2.848 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.174 -3.588 5.601 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.064 -1.520 3.382 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.423 -1.254 5.077 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.698 -2.355 2.783 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.702 -0.717 6.585 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.323 -1.904 3.214 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.327 -0.263 7.018 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.367 -0.852 5.331 1.00 0.00 H new ATOM 295 N THR A 23 -7.600 -3.284 4.849 1.00 0.00 N ATOM 296 CA THR A 23 -8.993 -3.466 4.465 1.00 0.00 C ATOM 297 C THR A 23 -9.496 -2.285 3.642 1.00 0.00 C ATOM 298 O THR A 23 -10.275 -2.458 2.705 1.00 0.00 O ATOM 299 CB THR A 23 -9.899 -3.640 5.699 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.264 -3.780 5.289 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.765 -2.452 6.639 1.00 0.00 C ATOM 0 H THR A 23 -7.467 -2.937 5.799 1.00 0.00 H new ATOM 0 HA THR A 23 -9.037 -4.372 3.860 1.00 0.00 H new ATOM 0 HB THR A 23 -9.586 -4.540 6.229 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.833 -3.892 6.079 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.414 -2.597 7.503 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.731 -2.366 6.972 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.055 -1.540 6.117 1.00 0.00 H new ATOM 309 N GLN A 24 -9.044 -1.087 3.998 1.00 0.00 N ATOM 310 CA GLN A 24 -9.449 0.122 3.291 1.00 0.00 C ATOM 311 C GLN A 24 -8.273 0.728 2.532 1.00 0.00 C ATOM 312 O GLN A 24 -7.177 0.866 3.073 1.00 0.00 O ATOM 313 CB GLN A 24 -10.018 1.146 4.275 1.00 0.00 C ATOM 314 CG GLN A 24 -11.380 0.763 4.831 1.00 0.00 C ATOM 315 CD GLN A 24 -11.680 1.438 6.155 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.772 2.663 6.234 1.00 0.00 O ATOM 317 NE2 GLN A 24 -11.835 0.639 7.205 1.00 0.00 N ATOM 0 H GLN A 24 -8.398 -0.928 4.771 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.222 -0.149 2.571 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.319 1.270 5.102 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.097 2.112 3.776 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.151 1.030 4.108 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.425 -0.318 4.960 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.750 -0.371 7.094 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.039 1.036 8.122 1.00 0.00 H new ATOM 326 N ASN A 25 -8.509 1.088 1.275 1.00 0.00 N ATOM 327 CA ASN A 25 -7.469 1.679 0.440 1.00 0.00 C ATOM 328 C ASN A 25 -6.853 2.898 1.120 1.00 0.00 C ATOM 329 O ASN A 25 -5.631 3.034 1.185 1.00 0.00 O ATOM 330 CB ASN A 25 -8.043 2.076 -0.921 1.00 0.00 C ATOM 331 CG ASN A 25 -8.925 3.307 -0.840 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.120 3.211 -0.560 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.338 4.473 -1.085 1.00 0.00 N ATOM 0 H ASN A 25 -9.411 0.981 0.812 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.688 0.933 0.294 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.225 2.264 -1.616 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.621 1.245 -1.325 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.881 5.336 -1.045 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.344 4.506 -1.313 1.00 0.00 H new ATOM 340 N SER A 26 -7.707 3.781 1.627 1.00 0.00 N ATOM 341 CA SER A 26 -7.248 4.990 2.299 1.00 0.00 C ATOM 342 C SER A 26 -6.067 4.686 3.217 1.00 0.00 C ATOM 343 O SER A 26 -5.069 5.407 3.224 1.00 0.00 O ATOM 344 CB SER A 26 -8.387 5.616 3.106 1.00 0.00 C ATOM 345 OG SER A 26 -7.967 6.810 3.742 1.00 0.00 O ATOM 0 H SER A 26 -8.721 3.681 1.585 1.00 0.00 H new ATOM 0 HA SER A 26 -6.922 5.697 1.537 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.229 5.828 2.447 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.739 4.906 3.855 1.00 0.00 H new ATOM 0 HG SER A 26 -8.714 7.190 4.250 1.00 0.00 H new ATOM 351 N HIS A 27 -6.189 3.612 3.991 1.00 0.00 N ATOM 352 CA HIS A 27 -5.133 3.211 4.913 1.00 0.00 C ATOM 353 C HIS A 27 -3.842 2.904 4.160 1.00 0.00 C ATOM 354 O HIS A 27 -2.797 3.496 4.433 1.00 0.00 O ATOM 355 CB HIS A 27 -5.569 1.988 5.720 1.00 0.00 C ATOM 356 CG HIS A 27 -6.522 2.311 6.830 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.329 1.899 8.131 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.680 3.012 6.826 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.328 2.331 8.880 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.161 3.010 8.112 1.00 0.00 N ATOM 0 H HIS A 27 -7.008 3.004 3.998 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.947 4.040 5.596 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.037 1.268 5.049 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.686 1.506 6.139 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.140 3.485 5.971 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.444 2.158 9.940 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.022 3.460 8.424 1.00 0.00 H new ATOM 368 N LEU A 28 -3.921 1.976 3.214 1.00 0.00 N ATOM 369 CA LEU A 28 -2.759 1.590 2.421 1.00 0.00 C ATOM 370 C LEU A 28 -2.115 2.809 1.769 1.00 0.00 C ATOM 371 O LEU A 28 -0.911 3.031 1.897 1.00 0.00 O ATOM 372 CB LEU A 28 -3.162 0.577 1.348 1.00 0.00 C ATOM 373 CG LEU A 28 -2.088 0.227 0.318 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.975 -0.585 0.962 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.697 -0.534 -0.851 1.00 0.00 C ATOM 0 H LEU A 28 -4.778 1.476 2.977 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.031 1.131 3.090 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.475 -0.342 1.844 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.032 0.966 0.818 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.660 1.155 -0.062 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.220 -0.825 0.214 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.519 -0.005 1.765 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.387 -1.508 1.370 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.918 -0.775 -1.574 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.152 -1.455 -0.488 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.458 0.082 -1.329 1.00 0.00 H new ATOM 387 N VAL A 29 -2.926 3.598 1.072 1.00 0.00 N ATOM 388 CA VAL A 29 -2.436 4.797 0.403 1.00 0.00 C ATOM 389 C VAL A 29 -1.461 5.563 1.290 1.00 0.00 C ATOM 390 O VAL A 29 -0.354 5.897 0.869 1.00 0.00 O ATOM 391 CB VAL A 29 -3.595 5.732 0.007 1.00 0.00 C ATOM 392 CG1 VAL A 29 -3.059 7.008 -0.626 1.00 0.00 C ATOM 393 CG2 VAL A 29 -4.553 5.021 -0.937 1.00 0.00 C ATOM 0 H VAL A 29 -3.925 3.429 0.956 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.920 4.467 -0.499 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.144 6.005 0.908 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.892 7.656 -0.899 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.415 7.525 0.086 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.486 6.758 -1.519 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.366 5.696 -1.207 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.019 4.718 -1.838 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.962 4.139 -0.444 1.00 0.00 H new ATOM 403 N ARG A 30 -1.880 5.836 2.521 1.00 0.00 N ATOM 404 CA ARG A 30 -1.043 6.563 3.469 1.00 0.00 C ATOM 405 C ARG A 30 0.173 5.733 3.869 1.00 0.00 C ATOM 406 O ARG A 30 1.291 6.245 3.942 1.00 0.00 O ATOM 407 CB ARG A 30 -1.851 6.935 4.714 1.00 0.00 C ATOM 408 CG ARG A 30 -1.078 7.783 5.711 1.00 0.00 C ATOM 409 CD ARG A 30 -1.897 8.057 6.962 1.00 0.00 C ATOM 410 NE ARG A 30 -1.052 8.342 8.118 1.00 0.00 N ATOM 411 CZ ARG A 30 -1.514 8.827 9.265 1.00 0.00 C ATOM 412 NH1 ARG A 30 -2.808 9.079 9.409 1.00 0.00 N ATOM 413 NH2 ARG A 30 -0.682 9.059 10.272 1.00 0.00 N ATOM 0 H ARG A 30 -2.793 5.565 2.886 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.695 7.475 2.983 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.746 7.476 4.407 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.183 6.022 5.207 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.154 7.274 5.984 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.796 8.727 5.245 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.562 8.902 6.782 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.528 7.195 7.178 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.052 8.159 8.041 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.451 8.900 8.638 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.160 9.451 10.291 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.314 8.865 10.166 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.038 9.431 11.152 1.00 0.00 H new ATOM 427 N HIS A 31 -0.052 4.448 4.127 1.00 0.00 N ATOM 428 CA HIS A 31 1.025 3.547 4.519 1.00 0.00 C ATOM 429 C HIS A 31 2.221 3.690 3.583 1.00 0.00 C ATOM 430 O HIS A 31 3.360 3.824 4.031 1.00 0.00 O ATOM 431 CB HIS A 31 0.533 2.099 4.520 1.00 0.00 C ATOM 432 CG HIS A 31 1.615 1.099 4.255 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.311 0.459 5.259 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.119 0.627 3.090 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.197 -0.362 4.723 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.101 -0.279 3.409 1.00 0.00 N ATOM 0 H HIS A 31 -0.971 4.008 4.071 1.00 0.00 H new ATOM 0 HA HIS A 31 1.341 3.816 5.527 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.076 1.880 5.485 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.246 1.988 3.765 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.807 0.910 2.096 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.883 -0.994 5.268 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.665 -0.803 2.739 1.00 0.00 H new ATOM 444 N ARG A 32 1.954 3.659 2.281 1.00 0.00 N ATOM 445 CA ARG A 32 3.009 3.783 1.282 1.00 0.00 C ATOM 446 C ARG A 32 3.981 4.898 1.654 1.00 0.00 C ATOM 447 O ARG A 32 5.137 4.894 1.231 1.00 0.00 O ATOM 448 CB ARG A 32 2.405 4.057 -0.097 1.00 0.00 C ATOM 449 CG ARG A 32 1.410 2.999 -0.547 1.00 0.00 C ATOM 450 CD ARG A 32 2.114 1.723 -0.983 1.00 0.00 C ATOM 451 NE ARG A 32 2.589 1.804 -2.362 1.00 0.00 N ATOM 452 CZ ARG A 32 2.798 0.741 -3.131 1.00 0.00 C ATOM 453 NH1 ARG A 32 2.575 -0.477 -2.658 1.00 0.00 N ATOM 454 NH2 ARG A 32 3.230 0.896 -4.376 1.00 0.00 N ATOM 0 H ARG A 32 1.017 3.549 1.894 1.00 0.00 H new ATOM 0 HA ARG A 32 3.558 2.842 1.250 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.908 5.027 -0.081 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.209 4.123 -0.830 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.721 2.776 0.268 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.813 3.387 -1.372 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.957 1.529 -0.320 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.430 0.880 -0.884 1.00 0.00 H new ATOM 0 HE ARG A 32 2.770 2.727 -2.756 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.242 -0.600 -1.702 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.736 -1.292 -3.250 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.402 1.832 -4.743 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.390 0.079 -4.966 1.00 0.00 H new ATOM 468 N GLY A 33 3.505 5.852 2.447 1.00 0.00 N ATOM 469 CA GLY A 33 4.345 6.961 2.862 1.00 0.00 C ATOM 470 C GLY A 33 5.690 6.503 3.389 1.00 0.00 C ATOM 471 O GLY A 33 6.718 7.116 3.101 1.00 0.00 O ATOM 0 H GLY A 33 2.552 5.877 2.810 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.499 7.632 2.017 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.831 7.533 3.635 1.00 0.00 H new ATOM 475 N ILE A 34 5.683 5.424 4.165 1.00 0.00 N ATOM 476 CA ILE A 34 6.912 4.886 4.735 1.00 0.00 C ATOM 477 C ILE A 34 7.961 4.649 3.654 1.00 0.00 C ATOM 478 O ILE A 34 9.162 4.753 3.906 1.00 0.00 O ATOM 479 CB ILE A 34 6.655 3.565 5.483 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.234 2.470 4.499 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.590 3.760 6.552 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.327 1.074 5.073 1.00 0.00 C ATOM 0 H ILE A 34 4.840 4.906 4.413 1.00 0.00 H new ATOM 0 HA ILE A 34 7.283 5.628 5.442 1.00 0.00 H new ATOM 0 HB ILE A 34 7.579 3.255 5.970 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.209 2.655 4.179 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.861 2.531 3.610 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.419 2.817 7.072 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.925 4.513 7.266 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.662 4.090 6.085 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.014 0.350 4.321 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.356 0.869 5.367 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.678 0.995 5.945 1.00 0.00 H new ATOM 494 N HIS A 35 7.500 4.332 2.448 1.00 0.00 N ATOM 495 CA HIS A 35 8.399 4.083 1.327 1.00 0.00 C ATOM 496 C HIS A 35 8.595 5.347 0.496 1.00 0.00 C ATOM 497 O HIS A 35 8.659 5.293 -0.732 1.00 0.00 O ATOM 498 CB HIS A 35 7.850 2.960 0.446 1.00 0.00 C ATOM 499 CG HIS A 35 7.450 1.737 1.213 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.351 0.776 1.620 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.237 1.324 1.650 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.709 -0.178 2.272 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.425 0.131 2.305 1.00 0.00 N ATOM 0 H HIS A 35 6.509 4.242 2.222 1.00 0.00 H new ATOM 0 HA HIS A 35 9.366 3.780 1.729 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.986 3.331 -0.105 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.605 2.686 -0.291 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.356 0.798 1.445 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.297 1.837 1.510 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.158 -1.060 2.704 1.00 0.00 H new