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 158:sc= -0.332 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -0.21 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.24 K(o=-5,f=-6.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.17! X(o=-5!,f=-5.4) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.586 USER MOD Single : A 16 ASN : amide:sc= -0.136 K(o=-0.14,f=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0525 X(o=-0.052,f=-0.16) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.6! C(o=-2.6!,f=-4!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0.097) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.293 -8.210 -8.101 1.00 0.00 N ATOM 125 CA PRO A 12 7.611 -7.851 -9.348 1.00 0.00 C ATOM 126 C PRO A 12 6.901 -6.505 -9.254 1.00 0.00 C ATOM 127 O PRO A 12 6.873 -5.738 -10.216 1.00 0.00 O ATOM 128 CB PRO A 12 6.595 -8.980 -9.534 1.00 0.00 C ATOM 129 CG PRO A 12 6.343 -9.494 -8.158 1.00 0.00 C ATOM 130 CD PRO A 12 7.640 -9.336 -7.414 1.00 0.00 C ATOM 0 HA PRO A 12 8.309 -7.746 -10.179 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.677 -8.615 -9.994 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.987 -9.763 -10.183 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.544 -8.934 -7.672 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.032 -10.538 -8.182 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.474 -9.121 -6.358 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.244 -10.242 -7.463 1.00 0.00 H new ATOM 138 N TYR A 13 6.328 -6.224 -8.088 1.00 0.00 N ATOM 139 CA TYR A 13 5.615 -4.971 -7.869 1.00 0.00 C ATOM 140 C TYR A 13 6.208 -4.206 -6.690 1.00 0.00 C ATOM 141 O TYR A 13 6.332 -4.741 -5.588 1.00 0.00 O ATOM 142 CB TYR A 13 4.130 -5.242 -7.621 1.00 0.00 C ATOM 143 CG TYR A 13 3.511 -6.187 -8.625 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.224 -5.769 -9.919 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.213 -7.500 -8.280 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.657 -6.629 -10.839 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.648 -8.368 -9.195 1.00 0.00 C ATOM 148 CZ TYR A 13 2.372 -7.928 -10.472 1.00 0.00 C ATOM 149 OH TYR A 13 1.808 -8.789 -11.386 1.00 0.00 O ATOM 0 H TYR A 13 6.344 -6.847 -7.281 1.00 0.00 H new ATOM 0 HA TYR A 13 5.721 -4.360 -8.765 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.007 -5.657 -6.621 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.588 -4.296 -7.643 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.448 -4.754 -10.210 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.427 -7.848 -7.280 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.438 -6.287 -11.840 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.424 -9.386 -8.911 1.00 0.00 H new ATOM 0 HH TYR A 13 1.672 -9.665 -10.969 1.00 0.00 H new ATOM 159 N ILE A 14 6.573 -2.952 -6.931 1.00 0.00 N ATOM 160 CA ILE A 14 7.151 -2.112 -5.889 1.00 0.00 C ATOM 161 C ILE A 14 6.773 -0.648 -6.090 1.00 0.00 C ATOM 162 O ILE A 14 7.000 -0.078 -7.158 1.00 0.00 O ATOM 163 CB ILE A 14 8.686 -2.234 -5.856 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.099 -3.681 -5.581 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.268 -1.302 -4.803 1.00 0.00 C ATOM 166 CD1 ILE A 14 8.748 -4.156 -4.188 1.00 0.00 C ATOM 0 H ILE A 14 6.479 -2.495 -7.838 1.00 0.00 H new ATOM 0 HA ILE A 14 6.746 -2.462 -4.940 1.00 0.00 H new ATOM 0 HB ILE A 14 9.080 -1.943 -6.830 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.617 -4.332 -6.310 1.00 0.00 H new ATOM 0 HG13 ILE A 14 10.175 -3.778 -5.729 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.354 -1.399 -4.791 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.998 -0.273 -5.039 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.869 -1.566 -3.823 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.070 -5.190 -4.064 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.251 -3.529 -3.452 1.00 0.00 H new ATOM 0 HD13 ILE A 14 7.670 -4.092 -4.043 1.00 0.00 H new ATOM 178 N CYS A 15 6.196 -0.045 -5.057 1.00 0.00 N ATOM 179 CA CYS A 15 5.787 1.353 -5.118 1.00 0.00 C ATOM 180 C CYS A 15 6.987 2.280 -4.944 1.00 0.00 C ATOM 181 O CYS A 15 7.861 2.031 -4.113 1.00 0.00 O ATOM 182 CB CYS A 15 4.741 1.648 -4.040 1.00 0.00 C ATOM 183 SG CYS A 15 4.003 3.309 -4.156 1.00 0.00 S ATOM 0 H CYS A 15 6.001 -0.503 -4.167 1.00 0.00 H new ATOM 0 HA CYS A 15 5.349 1.534 -6.100 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.947 0.904 -4.106 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.203 1.535 -3.059 1.00 0.00 H new ATOM 0 HG CYS A 15 2.855 3.317 -3.546 1.00 0.00 H new ATOM 188 N ASN A 16 7.023 3.348 -5.733 1.00 0.00 N ATOM 189 CA ASN A 16 8.116 4.312 -5.667 1.00 0.00 C ATOM 190 C ASN A 16 7.712 5.537 -4.854 1.00 0.00 C ATOM 191 O ASN A 16 8.558 6.340 -4.461 1.00 0.00 O ATOM 192 CB ASN A 16 8.535 4.736 -7.076 1.00 0.00 C ATOM 193 CG ASN A 16 7.350 4.892 -8.010 1.00 0.00 C ATOM 194 OD1 ASN A 16 6.809 3.908 -8.514 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.940 6.133 -8.244 1.00 0.00 N ATOM 0 H ASN A 16 6.308 3.568 -6.426 1.00 0.00 H new ATOM 0 HA ASN A 16 8.961 3.833 -5.173 1.00 0.00 H new ATOM 0 HB2 ASN A 16 9.078 5.680 -7.022 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.222 3.996 -7.486 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.147 6.300 -8.863 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.418 6.920 -7.805 1.00 0.00 H new ATOM 202 N GLU A 17 6.413 5.674 -4.604 1.00 0.00 N ATOM 203 CA GLU A 17 5.897 6.802 -3.838 1.00 0.00 C ATOM 204 C GLU A 17 6.221 6.645 -2.355 1.00 0.00 C ATOM 205 O GLU A 17 6.700 7.579 -1.710 1.00 0.00 O ATOM 206 CB GLU A 17 4.385 6.929 -4.030 1.00 0.00 C ATOM 207 CG GLU A 17 3.992 7.601 -5.335 1.00 0.00 C ATOM 208 CD GLU A 17 2.669 8.336 -5.238 1.00 0.00 C ATOM 209 OE1 GLU A 17 2.503 9.134 -4.292 1.00 0.00 O ATOM 210 OE2 GLU A 17 1.800 8.112 -6.107 1.00 0.00 O ATOM 0 H GLU A 17 5.699 5.018 -4.921 1.00 0.00 H new ATOM 0 HA GLU A 17 6.379 7.708 -4.204 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.938 5.936 -3.993 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.968 7.497 -3.198 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.773 8.303 -5.627 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.929 6.849 -6.122 1.00 0.00 H new ATOM 217 N CYS A 18 5.956 5.458 -1.819 1.00 0.00 N ATOM 218 CA CYS A 18 6.217 5.177 -0.413 1.00 0.00 C ATOM 219 C CYS A 18 7.366 4.184 -0.261 1.00 0.00 C ATOM 220 O CYS A 18 8.249 4.364 0.577 1.00 0.00 O ATOM 221 CB CYS A 18 4.959 4.626 0.261 1.00 0.00 C ATOM 222 SG CYS A 18 4.346 3.073 -0.467 1.00 0.00 S ATOM 0 H CYS A 18 5.560 4.675 -2.338 1.00 0.00 H new ATOM 0 HA CYS A 18 6.501 6.111 0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.168 4.462 1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.171 5.377 0.205 1.00 0.00 H new ATOM 0 HG CYS A 18 4.263 3.202 -1.758 1.00 0.00 H new ATOM 227 N GLY A 19 7.346 3.135 -1.077 1.00 0.00 N ATOM 228 CA GLY A 19 8.390 2.129 -1.018 1.00 0.00 C ATOM 229 C GLY A 19 7.893 0.810 -0.460 1.00 0.00 C ATOM 230 O GLY A 19 8.562 0.183 0.362 1.00 0.00 O ATOM 0 H GLY A 19 6.625 2.964 -1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.792 1.968 -2.018 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.209 2.496 -0.400 1.00 0.00 H new ATOM 234 N LYS A 20 6.715 0.387 -0.905 1.00 0.00 N ATOM 235 CA LYS A 20 6.127 -0.865 -0.446 1.00 0.00 C ATOM 236 C LYS A 20 6.354 -1.979 -1.464 1.00 0.00 C ATOM 237 O LYS A 20 6.869 -1.739 -2.556 1.00 0.00 O ATOM 238 CB LYS A 20 4.628 -0.687 -0.194 1.00 0.00 C ATOM 239 CG LYS A 20 4.082 -1.595 0.895 1.00 0.00 C ATOM 240 CD LYS A 20 2.810 -1.031 1.505 1.00 0.00 C ATOM 241 CE LYS A 20 1.960 -2.125 2.131 1.00 0.00 C ATOM 242 NZ LYS A 20 0.511 -1.781 2.112 1.00 0.00 N ATOM 0 H LYS A 20 6.148 0.894 -1.584 1.00 0.00 H new ATOM 0 HA LYS A 20 6.615 -1.145 0.488 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.435 0.350 0.079 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.087 -0.879 -1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.881 -2.582 0.480 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.834 -1.724 1.674 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.066 -0.290 2.262 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.234 -0.516 0.736 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.118 -3.060 1.594 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.281 -2.290 3.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.035 -2.552 2.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.356 -0.902 2.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.199 -1.648 1.129 1.00 0.00 H new ATOM 256 N SER A 21 5.966 -3.196 -1.099 1.00 0.00 N ATOM 257 CA SER A 21 6.129 -4.347 -1.979 1.00 0.00 C ATOM 258 C SER A 21 4.864 -5.199 -2.000 1.00 0.00 C ATOM 259 O SER A 21 4.137 -5.276 -1.009 1.00 0.00 O ATOM 260 CB SER A 21 7.321 -5.194 -1.531 1.00 0.00 C ATOM 261 OG SER A 21 7.009 -5.938 -0.366 1.00 0.00 O ATOM 0 H SER A 21 5.536 -3.411 -0.199 1.00 0.00 H new ATOM 0 HA SER A 21 6.314 -3.978 -2.988 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.611 -5.873 -2.333 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.177 -4.548 -1.335 1.00 0.00 H new ATOM 0 HG SER A 21 7.787 -6.472 -0.101 1.00 0.00 H new ATOM 267 N PHE A 22 4.607 -5.839 -3.136 1.00 0.00 N ATOM 268 CA PHE A 22 3.429 -6.686 -3.287 1.00 0.00 C ATOM 269 C PHE A 22 3.701 -7.825 -4.265 1.00 0.00 C ATOM 270 O PHE A 22 4.469 -7.672 -5.215 1.00 0.00 O ATOM 271 CB PHE A 22 2.238 -5.857 -3.771 1.00 0.00 C ATOM 272 CG PHE A 22 2.136 -4.511 -3.111 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.515 -4.374 -1.880 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.662 -3.384 -3.721 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.419 -3.137 -1.271 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.570 -2.144 -3.117 1.00 0.00 C ATOM 277 CZ PHE A 22 1.949 -2.021 -1.889 1.00 0.00 C ATOM 0 H PHE A 22 5.198 -5.787 -3.965 1.00 0.00 H new ATOM 0 HA PHE A 22 3.193 -7.115 -2.313 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.316 -5.719 -4.849 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.319 -6.414 -3.587 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.101 -5.244 -1.391 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.150 -3.475 -4.680 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.930 -3.043 -0.313 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.983 -1.273 -3.604 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.878 -1.054 -1.413 1.00 0.00 H new ATOM 287 N ILE A 23 3.066 -8.967 -4.024 1.00 0.00 N ATOM 288 CA ILE A 23 3.239 -10.132 -4.883 1.00 0.00 C ATOM 289 C ILE A 23 2.133 -10.212 -5.930 1.00 0.00 C ATOM 290 O ILE A 23 2.281 -10.880 -6.953 1.00 0.00 O ATOM 291 CB ILE A 23 3.251 -11.438 -4.066 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.976 -11.552 -3.228 1.00 0.00 C ATOM 293 CG2 ILE A 23 4.483 -11.493 -3.175 1.00 0.00 C ATOM 294 CD1 ILE A 23 1.737 -12.941 -2.677 1.00 0.00 C ATOM 0 H ILE A 23 2.428 -9.110 -3.242 1.00 0.00 H new ATOM 0 HA ILE A 23 4.201 -10.016 -5.381 1.00 0.00 H new ATOM 0 HB ILE A 23 3.287 -12.281 -4.756 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.031 -10.846 -2.400 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.122 -11.260 -3.839 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.478 -12.421 -2.604 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.381 -11.452 -3.792 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.475 -10.645 -2.490 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.816 -12.948 -2.094 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.650 -13.649 -3.501 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.573 -13.228 -2.039 1.00 0.00 H new ATOM 306 N GLN A 24 1.026 -9.525 -5.667 1.00 0.00 N ATOM 307 CA GLN A 24 -0.105 -9.517 -6.588 1.00 0.00 C ATOM 308 C GLN A 24 -0.186 -8.192 -7.339 1.00 0.00 C ATOM 309 O GLN A 24 0.158 -7.139 -6.802 1.00 0.00 O ATOM 310 CB GLN A 24 -1.409 -9.767 -5.829 1.00 0.00 C ATOM 311 CG GLN A 24 -2.595 -10.055 -6.736 1.00 0.00 C ATOM 312 CD GLN A 24 -2.485 -11.396 -7.433 1.00 0.00 C ATOM 313 OE1 GLN A 24 -2.224 -12.419 -6.799 1.00 0.00 O ATOM 314 NE2 GLN A 24 -2.684 -11.399 -8.746 1.00 0.00 N ATOM 0 H GLN A 24 0.888 -8.967 -4.824 1.00 0.00 H new ATOM 0 HA GLN A 24 0.044 -10.316 -7.314 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.269 -10.608 -5.150 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.635 -8.895 -5.215 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.512 -10.030 -6.147 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.675 -9.266 -7.484 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.898 -10.528 -9.231 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.623 -12.273 -9.269 1.00 0.00 H new ATOM 323 N LYS A 25 -0.642 -8.252 -8.586 1.00 0.00 N ATOM 324 CA LYS A 25 -0.770 -7.058 -9.412 1.00 0.00 C ATOM 325 C LYS A 25 -1.840 -6.123 -8.856 1.00 0.00 C ATOM 326 O LYS A 25 -1.666 -4.905 -8.841 1.00 0.00 O ATOM 327 CB LYS A 25 -1.113 -7.443 -10.853 1.00 0.00 C ATOM 328 CG LYS A 25 -1.052 -6.278 -11.825 1.00 0.00 C ATOM 329 CD LYS A 25 -1.527 -6.683 -13.211 1.00 0.00 C ATOM 330 CE LYS A 25 -0.428 -7.386 -13.993 1.00 0.00 C ATOM 331 NZ LYS A 25 -0.980 -8.373 -14.961 1.00 0.00 N ATOM 0 H LYS A 25 -0.929 -9.116 -9.046 1.00 0.00 H new ATOM 0 HA LYS A 25 0.186 -6.535 -9.400 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.425 -8.220 -11.186 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.114 -7.873 -10.877 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.668 -5.460 -11.453 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.029 -5.905 -11.884 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.391 -7.342 -13.123 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.855 -5.799 -13.757 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.167 -6.646 -14.528 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.243 -7.893 -13.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.199 -8.830 -15.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.527 -9.094 -14.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.600 -7.885 -15.638 1.00 0.00 H new ATOM 345 N SER A 26 -2.946 -6.702 -8.399 1.00 0.00 N ATOM 346 CA SER A 26 -4.045 -5.921 -7.845 1.00 0.00 C ATOM 347 C SER A 26 -3.617 -5.219 -6.559 1.00 0.00 C ATOM 348 O SER A 26 -4.022 -4.086 -6.292 1.00 0.00 O ATOM 349 CB SER A 26 -5.251 -6.821 -7.571 1.00 0.00 C ATOM 350 OG SER A 26 -4.992 -7.708 -6.496 1.00 0.00 O ATOM 0 H SER A 26 -3.104 -7.710 -8.402 1.00 0.00 H new ATOM 0 HA SER A 26 -4.325 -5.163 -8.577 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.121 -6.207 -7.339 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.494 -7.392 -8.467 1.00 0.00 H new ATOM 0 HG SER A 26 -5.779 -8.271 -6.340 1.00 0.00 H new ATOM 356 N HIS A 27 -2.797 -5.899 -5.765 1.00 0.00 N ATOM 357 CA HIS A 27 -2.313 -5.342 -4.507 1.00 0.00 C ATOM 358 C HIS A 27 -1.690 -3.966 -4.726 1.00 0.00 C ATOM 359 O HIS A 27 -1.987 -3.016 -4.001 1.00 0.00 O ATOM 360 CB HIS A 27 -1.290 -6.282 -3.868 1.00 0.00 C ATOM 361 CG HIS A 27 -1.906 -7.472 -3.199 1.00 0.00 C ATOM 362 ND1 HIS A 27 -1.226 -8.652 -2.988 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.147 -7.658 -2.692 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.022 -9.514 -2.381 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.194 -8.935 -2.189 1.00 0.00 N ATOM 0 H HIS A 27 -2.453 -6.837 -5.970 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.164 -5.233 -3.835 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.596 -6.626 -4.635 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.706 -5.726 -3.135 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.951 -6.937 -2.684 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.759 -10.521 -2.091 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.002 -9.366 -1.740 1.00 0.00 H new ATOM 373 N LEU A 28 -0.825 -3.867 -5.730 1.00 0.00 N ATOM 374 CA LEU A 28 -0.159 -2.608 -6.044 1.00 0.00 C ATOM 375 C LEU A 28 -1.137 -1.615 -6.665 1.00 0.00 C ATOM 376 O LEU A 28 -1.435 -0.575 -6.080 1.00 0.00 O ATOM 377 CB LEU A 28 1.012 -2.851 -6.997 1.00 0.00 C ATOM 378 CG LEU A 28 1.609 -1.609 -7.659 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.454 -0.828 -6.665 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.436 -1.997 -8.876 1.00 0.00 C ATOM 0 H LEU A 28 -0.569 -4.643 -6.340 1.00 0.00 H new ATOM 0 HA LEU A 28 0.220 -2.184 -5.114 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.803 -3.360 -6.446 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.681 -3.532 -7.781 1.00 0.00 H new ATOM 0 HG LEU A 28 0.791 -0.970 -7.990 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.871 0.052 -7.154 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.833 -0.517 -5.825 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.265 -1.459 -6.302 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.853 -1.100 -9.334 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.247 -2.658 -8.569 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.802 -2.512 -9.598 1.00 0.00 H new ATOM 392 N ASN A 29 -1.633 -1.946 -7.852 1.00 0.00 N ATOM 393 CA ASN A 29 -2.579 -1.084 -8.552 1.00 0.00 C ATOM 394 C ASN A 29 -3.584 -0.476 -7.578 1.00 0.00 C ATOM 395 O ASN A 29 -3.965 0.687 -7.709 1.00 0.00 O ATOM 396 CB ASN A 29 -3.316 -1.874 -9.636 1.00 0.00 C ATOM 397 CG ASN A 29 -2.568 -1.880 -10.955 1.00 0.00 C ATOM 398 OD1 ASN A 29 -1.679 -2.703 -11.173 1.00 0.00 O ATOM 399 ND2 ASN A 29 -2.927 -0.960 -11.843 1.00 0.00 N ATOM 0 H ASN A 29 -1.396 -2.804 -8.350 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.018 -0.275 -9.020 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.461 -2.900 -9.299 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.307 -1.444 -9.785 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.460 -0.916 -12.749 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.670 -0.298 -11.619 1.00 0.00 H new ATOM 406 N ARG A 30 -4.009 -1.271 -6.602 1.00 0.00 N ATOM 407 CA ARG A 30 -4.970 -0.812 -5.606 1.00 0.00 C ATOM 408 C ARG A 30 -4.284 0.036 -4.539 1.00 0.00 C ATOM 409 O ARG A 30 -4.719 1.149 -4.241 1.00 0.00 O ATOM 410 CB ARG A 30 -5.670 -2.006 -4.953 1.00 0.00 C ATOM 411 CG ARG A 30 -6.377 -1.660 -3.653 1.00 0.00 C ATOM 412 CD ARG A 30 -7.438 -2.692 -3.305 1.00 0.00 C ATOM 413 NE ARG A 30 -8.513 -2.726 -4.292 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.317 -3.769 -4.468 1.00 0.00 C ATOM 415 NH1 ARG A 30 -9.167 -4.858 -3.727 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.273 -3.724 -5.387 1.00 0.00 N ATOM 0 H ARG A 30 -3.703 -2.236 -6.479 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.714 -0.196 -6.112 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.396 -2.418 -5.653 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.934 -2.787 -4.760 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.647 -1.600 -2.845 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.839 -0.676 -3.739 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.977 -3.677 -3.237 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.854 -2.467 -2.323 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.655 -1.904 -4.879 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.433 -4.897 -3.020 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.786 -5.657 -3.864 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.391 -2.888 -5.959 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.890 -4.525 -5.521 1.00 0.00 H new ATOM 430 N HIS A 31 -3.210 -0.499 -3.966 1.00 0.00 N ATOM 431 CA HIS A 31 -2.464 0.209 -2.931 1.00 0.00 C ATOM 432 C HIS A 31 -2.137 1.632 -3.374 1.00 0.00 C ATOM 433 O HIS A 31 -2.279 2.580 -2.603 1.00 0.00 O ATOM 434 CB HIS A 31 -1.175 -0.543 -2.598 1.00 0.00 C ATOM 435 CG HIS A 31 -0.081 0.341 -2.085 1.00 0.00 C ATOM 436 ND1 HIS A 31 0.073 0.650 -0.750 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.917 0.983 -2.736 1.00 0.00 C ATOM 438 CE1 HIS A 31 1.118 1.445 -0.602 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.648 1.662 -1.792 1.00 0.00 N ATOM 0 H HIS A 31 -2.837 -1.419 -4.200 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.087 0.260 -2.038 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.393 -1.308 -1.852 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.824 -1.060 -3.491 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.104 0.965 -3.800 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.478 1.849 0.333 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.467 2.240 -1.980 1.00 0.00 H new ATOM 447 N ARG A 32 -1.697 1.772 -4.620 1.00 0.00 N ATOM 448 CA ARG A 32 -1.348 3.078 -5.165 1.00 0.00 C ATOM 449 C ARG A 32 -2.497 4.066 -4.987 1.00 0.00 C ATOM 450 O ARG A 32 -2.289 5.279 -4.971 1.00 0.00 O ATOM 451 CB ARG A 32 -0.989 2.957 -6.647 1.00 0.00 C ATOM 452 CG ARG A 32 0.336 2.256 -6.898 1.00 0.00 C ATOM 453 CD ARG A 32 0.661 2.195 -8.382 1.00 0.00 C ATOM 454 NE ARG A 32 1.259 3.437 -8.864 1.00 0.00 N ATOM 455 CZ ARG A 32 2.491 3.828 -8.554 1.00 0.00 C ATOM 456 NH1 ARG A 32 3.250 3.077 -7.768 1.00 0.00 N ATOM 457 NH2 ARG A 32 2.965 4.971 -9.031 1.00 0.00 N ATOM 0 H ARG A 32 -1.574 0.997 -5.271 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.482 3.452 -4.619 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.781 2.412 -7.161 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.951 3.954 -7.086 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.133 2.782 -6.371 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.297 1.246 -6.491 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.345 1.367 -8.569 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.250 1.989 -8.944 1.00 0.00 H new ATOM 0 HE ARG A 32 0.701 4.037 -9.471 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.889 2.197 -7.400 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.195 3.379 -7.532 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.384 5.551 -9.636 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.911 5.270 -8.792 1.00 0.00 H new ATOM 471 N ARG A 33 -3.709 3.538 -4.856 1.00 0.00 N ATOM 472 CA ARG A 33 -4.892 4.373 -4.682 1.00 0.00 C ATOM 473 C ARG A 33 -4.660 5.425 -3.601 1.00 0.00 C ATOM 474 O ARG A 33 -4.974 6.601 -3.788 1.00 0.00 O ATOM 475 CB ARG A 33 -6.102 3.511 -4.318 1.00 0.00 C ATOM 476 CG ARG A 33 -6.079 3.001 -2.886 1.00 0.00 C ATOM 477 CD ARG A 33 -7.097 1.892 -2.673 1.00 0.00 C ATOM 478 NE ARG A 33 -8.392 2.413 -2.245 1.00 0.00 N ATOM 479 CZ ARG A 33 -9.508 1.693 -2.239 1.00 0.00 C ATOM 480 NH1 ARG A 33 -9.488 0.428 -2.636 1.00 0.00 N ATOM 481 NH2 ARG A 33 -10.649 2.238 -1.834 1.00 0.00 N ATOM 0 H ARG A 33 -3.898 2.536 -4.867 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.088 4.883 -5.625 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.011 4.092 -4.473 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.148 2.660 -4.997 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.082 2.632 -2.646 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.287 3.824 -2.202 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.220 1.330 -3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.722 1.194 -1.925 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.442 3.383 -1.934 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.614 0.005 -2.947 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.347 -0.122 -2.630 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.669 3.211 -1.527 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.506 1.684 -1.830 1.00 0.00 H new ATOM 495 N ILE A 34 -4.109 4.994 -2.471 1.00 0.00 N ATOM 496 CA ILE A 34 -3.835 5.898 -1.362 1.00 0.00 C ATOM 497 C ILE A 34 -3.109 7.151 -1.840 1.00 0.00 C ATOM 498 O ILE A 34 -3.346 8.250 -1.337 1.00 0.00 O ATOM 499 CB ILE A 34 -2.988 5.213 -0.273 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.516 5.178 -0.686 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.504 3.806 -0.009 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.621 4.489 0.320 1.00 0.00 C ATOM 0 H ILE A 34 -3.844 4.024 -2.300 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.800 6.178 -0.939 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.072 5.789 0.648 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.429 4.669 -1.646 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.164 6.199 -0.833 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.896 3.334 0.763 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.540 3.855 0.325 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.446 3.219 -0.926 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.408 4.502 -0.039 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.678 5.011 1.275 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.947 3.457 0.450 1.00 0.00 H new ATOM 514 N HIS A 35 -2.223 6.979 -2.816 1.00 0.00 N ATOM 515 CA HIS A 35 -1.463 8.096 -3.365 1.00 0.00 C ATOM 516 C HIS A 35 -2.305 8.888 -4.362 1.00 0.00 C ATOM 517 O HIS A 35 -2.721 10.014 -4.084 1.00 0.00 O ATOM 518 CB HIS A 35 -0.190 7.591 -4.044 1.00 0.00 C ATOM 519 CG HIS A 35 0.644 6.706 -3.169 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.985 7.033 -1.874 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.204 5.497 -3.410 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.720 6.065 -1.356 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.867 5.121 -2.268 1.00 0.00 N ATOM 0 H HIS A 35 -2.014 6.077 -3.243 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.189 8.756 -2.542 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.462 7.044 -4.947 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.409 8.446 -4.358 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.712 7.889 -1.391 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.141 4.933 -4.329 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.131 6.048 -0.357 1.00 0.00 H new