USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 194 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 50:sc= -2.15 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -1.01 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.261 X(o=-6,f=-5.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.55 X(o=-6,f=-5.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -159:sc= -2.83 (180deg=-3.83!) USER MOD Single : A 16 ASN : amide:sc=-0.00468 X(o=-0.0047,f=-0.48) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -26:sc= 0.445 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0.19) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.39 X(o=-2.4,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.502 10.739 -5.567 1.00 0.00 N ATOM 125 CA PRO A 12 -8.753 10.334 -6.760 1.00 0.00 C ATOM 126 C PRO A 12 -7.624 9.364 -6.433 1.00 0.00 C ATOM 127 O PRO A 12 -7.034 8.758 -7.328 1.00 0.00 O ATOM 128 CB PRO A 12 -8.187 11.655 -7.288 1.00 0.00 C ATOM 129 CG PRO A 12 -8.111 12.540 -6.093 1.00 0.00 C ATOM 130 CD PRO A 12 -9.266 12.149 -5.214 1.00 0.00 C ATOM 0 HA PRO A 12 -9.382 9.807 -7.477 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.205 11.513 -7.738 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.831 12.082 -8.057 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.163 12.411 -5.572 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.177 13.590 -6.380 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.024 12.263 -4.157 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.145 12.764 -5.408 1.00 0.00 H new ATOM 138 N TYR A 13 -7.328 9.219 -5.146 1.00 0.00 N ATOM 139 CA TYR A 13 -6.267 8.323 -4.701 1.00 0.00 C ATOM 140 C TYR A 13 -6.846 7.011 -4.180 1.00 0.00 C ATOM 141 O TYR A 13 -7.302 6.928 -3.040 1.00 0.00 O ATOM 142 CB TYR A 13 -5.429 8.992 -3.611 1.00 0.00 C ATOM 143 CG TYR A 13 -4.947 10.376 -3.982 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.903 10.551 -4.883 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.533 11.509 -3.431 1.00 0.00 C ATOM 146 CE1 TYR A 13 -3.459 11.814 -5.224 1.00 0.00 C ATOM 147 CE2 TYR A 13 -5.097 12.775 -3.768 1.00 0.00 C ATOM 148 CZ TYR A 13 -4.059 12.923 -4.664 1.00 0.00 C ATOM 149 OH TYR A 13 -3.620 14.183 -5.001 1.00 0.00 O ATOM 0 H TYR A 13 -7.808 9.711 -4.392 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.629 8.104 -5.557 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.020 9.055 -2.697 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.567 8.363 -3.390 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.431 9.685 -5.324 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.344 11.397 -2.727 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.646 11.933 -5.925 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.566 13.645 -3.332 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.149 14.853 -4.520 1.00 0.00 H new ATOM 159 N LYS A 14 -6.823 5.985 -5.025 1.00 0.00 N ATOM 160 CA LYS A 14 -7.342 4.675 -4.652 1.00 0.00 C ATOM 161 C LYS A 14 -6.343 3.575 -4.996 1.00 0.00 C ATOM 162 O LYS A 14 -5.559 3.706 -5.937 1.00 0.00 O ATOM 163 CB LYS A 14 -8.672 4.410 -5.362 1.00 0.00 C ATOM 164 CG LYS A 14 -8.970 2.934 -5.564 1.00 0.00 C ATOM 165 CD LYS A 14 -10.339 2.722 -6.189 1.00 0.00 C ATOM 166 CE LYS A 14 -11.418 2.567 -5.128 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.045 3.871 -4.779 1.00 0.00 N ATOM 0 H LYS A 14 -6.450 6.036 -5.973 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.504 4.670 -3.574 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.479 4.859 -4.783 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.661 4.906 -6.332 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.205 2.491 -6.202 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.923 2.418 -4.605 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.580 3.567 -6.834 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.318 1.834 -6.821 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.184 1.880 -5.487 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.985 2.121 -4.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.495 3.801 -3.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.316 4.612 -4.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.763 4.113 -5.492 1.00 0.00 H new ATOM 181 N CYS A 15 -6.376 2.491 -4.229 1.00 0.00 N ATOM 182 CA CYS A 15 -5.473 1.368 -4.452 1.00 0.00 C ATOM 183 C CYS A 15 -6.055 0.399 -5.478 1.00 0.00 C ATOM 184 O CYS A 15 -7.166 -0.102 -5.313 1.00 0.00 O ATOM 185 CB CYS A 15 -5.203 0.634 -3.137 1.00 0.00 C ATOM 186 SG CYS A 15 -4.039 -0.759 -3.288 1.00 0.00 S ATOM 0 H CYS A 15 -7.019 2.366 -3.447 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.533 1.761 -4.840 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.810 1.345 -2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.148 0.263 -2.740 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.973 -0.367 -3.920 1.00 0.00 H new ATOM 191 N ASN A 16 -5.294 0.139 -6.536 1.00 0.00 N ATOM 192 CA ASN A 16 -5.733 -0.769 -7.589 1.00 0.00 C ATOM 193 C ASN A 16 -5.395 -2.214 -7.236 1.00 0.00 C ATOM 194 O ASN A 16 -5.388 -3.089 -8.102 1.00 0.00 O ATOM 195 CB ASN A 16 -5.083 -0.392 -8.922 1.00 0.00 C ATOM 196 CG ASN A 16 -5.619 0.913 -9.478 1.00 0.00 C ATOM 197 OD1 ASN A 16 -6.822 1.168 -9.442 1.00 0.00 O ATOM 198 ND2 ASN A 16 -4.724 1.747 -9.996 1.00 0.00 N ATOM 0 H ASN A 16 -4.370 0.544 -6.687 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.815 -0.680 -7.683 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.004 -0.310 -8.787 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.254 -1.189 -9.645 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.025 2.641 -10.385 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.736 1.494 -10.005 1.00 0.00 H new ATOM 205 N GLU A 17 -5.117 -2.457 -5.959 1.00 0.00 N ATOM 206 CA GLU A 17 -4.778 -3.796 -5.493 1.00 0.00 C ATOM 207 C GLU A 17 -5.937 -4.411 -4.715 1.00 0.00 C ATOM 208 O GLU A 17 -6.325 -5.554 -4.957 1.00 0.00 O ATOM 209 CB GLU A 17 -3.526 -3.752 -4.614 1.00 0.00 C ATOM 210 CG GLU A 17 -2.436 -2.839 -5.151 1.00 0.00 C ATOM 211 CD GLU A 17 -1.768 -3.397 -6.393 1.00 0.00 C ATOM 212 OE1 GLU A 17 -2.332 -4.328 -7.004 1.00 0.00 O ATOM 213 OE2 GLU A 17 -0.680 -2.900 -6.753 1.00 0.00 O ATOM 0 H GLU A 17 -5.120 -1.744 -5.229 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.579 -4.417 -6.366 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.806 -3.420 -3.614 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.126 -4.761 -4.515 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.865 -1.863 -5.381 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.684 -2.683 -4.377 1.00 0.00 H new ATOM 220 N CYS A 18 -6.486 -3.644 -3.779 1.00 0.00 N ATOM 221 CA CYS A 18 -7.601 -4.112 -2.963 1.00 0.00 C ATOM 222 C CYS A 18 -8.858 -3.293 -3.240 1.00 0.00 C ATOM 223 O CYS A 18 -9.943 -3.844 -3.425 1.00 0.00 O ATOM 224 CB CYS A 18 -7.243 -4.031 -1.478 1.00 0.00 C ATOM 225 SG CYS A 18 -6.792 -2.359 -0.912 1.00 0.00 S ATOM 0 H CYS A 18 -6.177 -2.695 -3.566 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.800 -5.151 -3.225 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.090 -4.385 -0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.412 -4.707 -1.278 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.875 -1.869 -1.693 1.00 0.00 H new ATOM 230 N GLY A 19 -8.704 -1.972 -3.266 1.00 0.00 N ATOM 231 CA GLY A 19 -9.835 -1.098 -3.520 1.00 0.00 C ATOM 232 C GLY A 19 -10.009 -0.048 -2.442 1.00 0.00 C ATOM 233 O GLY A 19 -11.124 0.404 -2.179 1.00 0.00 O ATOM 0 H GLY A 19 -7.817 -1.492 -3.116 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.701 -0.606 -4.484 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.744 -1.696 -3.591 1.00 0.00 H new ATOM 237 N LYS A 20 -8.906 0.342 -1.813 1.00 0.00 N ATOM 238 CA LYS A 20 -8.940 1.346 -0.756 1.00 0.00 C ATOM 239 C LYS A 20 -8.774 2.748 -1.332 1.00 0.00 C ATOM 240 O LYS A 20 -8.438 2.913 -2.505 1.00 0.00 O ATOM 241 CB LYS A 20 -7.841 1.072 0.272 1.00 0.00 C ATOM 242 CG LYS A 20 -8.244 0.073 1.343 1.00 0.00 C ATOM 243 CD LYS A 20 -7.369 0.197 2.579 1.00 0.00 C ATOM 244 CE LYS A 20 -8.096 -0.280 3.827 1.00 0.00 C ATOM 245 NZ LYS A 20 -8.183 -1.765 3.885 1.00 0.00 N ATOM 0 H LYS A 20 -7.976 -0.023 -2.017 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.911 1.287 -0.265 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.956 0.700 -0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.560 2.011 0.750 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.287 0.233 1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.171 -0.939 0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.459 -0.387 2.442 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.065 1.236 2.708 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.577 0.088 4.712 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.100 0.144 3.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.685 -2.050 4.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.700 -2.115 3.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.225 -2.169 3.892 1.00 0.00 H new ATOM 259 N VAL A 21 -9.011 3.757 -0.500 1.00 0.00 N ATOM 260 CA VAL A 21 -8.885 5.146 -0.926 1.00 0.00 C ATOM 261 C VAL A 21 -8.213 5.992 0.150 1.00 0.00 C ATOM 262 O VAL A 21 -8.302 5.688 1.340 1.00 0.00 O ATOM 263 CB VAL A 21 -10.259 5.757 -1.261 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.091 7.109 -1.936 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.063 4.809 -2.138 1.00 0.00 C ATOM 0 H VAL A 21 -9.291 3.639 0.474 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.267 5.147 -1.824 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.808 5.908 -0.331 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.072 7.526 -2.165 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.557 7.785 -1.268 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.524 6.987 -2.859 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.031 5.256 -2.365 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.522 4.624 -3.066 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.213 3.866 -1.612 1.00 0.00 H new ATOM 275 N PHE A 22 -7.542 7.057 -0.276 1.00 0.00 N ATOM 276 CA PHE A 22 -6.854 7.948 0.651 1.00 0.00 C ATOM 277 C PHE A 22 -7.021 9.405 0.230 1.00 0.00 C ATOM 278 O PHE A 22 -7.474 9.695 -0.878 1.00 0.00 O ATOM 279 CB PHE A 22 -5.367 7.593 0.724 1.00 0.00 C ATOM 280 CG PHE A 22 -5.110 6.167 1.116 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.185 5.152 0.176 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.792 5.840 2.425 1.00 0.00 C ATOM 283 CE1 PHE A 22 -4.949 3.838 0.535 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.555 4.528 2.789 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.633 3.526 1.842 1.00 0.00 C ATOM 0 H PHE A 22 -7.460 7.324 -1.257 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.300 7.820 1.637 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.908 7.783 -0.246 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.879 8.252 1.442 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.431 5.390 -0.848 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.729 6.620 3.169 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.012 3.056 -0.207 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.309 4.287 3.813 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.447 2.500 2.123 1.00 0.00 H new ATOM 295 N THR A 23 -6.652 10.319 1.122 1.00 0.00 N ATOM 296 CA THR A 23 -6.762 11.745 0.845 1.00 0.00 C ATOM 297 C THR A 23 -5.466 12.293 0.258 1.00 0.00 C ATOM 298 O THR A 23 -5.423 13.423 -0.227 1.00 0.00 O ATOM 299 CB THR A 23 -7.111 12.540 2.118 1.00 0.00 C ATOM 300 OG1 THR A 23 -7.237 13.932 1.807 1.00 0.00 O ATOM 301 CG2 THR A 23 -6.044 12.348 3.185 1.00 0.00 C ATOM 0 H THR A 23 -6.274 10.096 2.043 1.00 0.00 H new ATOM 0 HA THR A 23 -7.566 11.864 0.119 1.00 0.00 H new ATOM 0 HB THR A 23 -8.060 12.167 2.504 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.702 14.139 1.013 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.312 12.919 4.074 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.971 11.291 3.440 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.083 12.697 2.806 1.00 0.00 H new ATOM 309 N GLN A 24 -4.413 11.483 0.303 1.00 0.00 N ATOM 310 CA GLN A 24 -3.115 11.888 -0.225 1.00 0.00 C ATOM 311 C GLN A 24 -2.521 10.795 -1.107 1.00 0.00 C ATOM 312 O GLN A 24 -2.895 9.628 -1.002 1.00 0.00 O ATOM 313 CB GLN A 24 -2.154 12.215 0.919 1.00 0.00 C ATOM 314 CG GLN A 24 -2.594 13.400 1.764 1.00 0.00 C ATOM 315 CD GLN A 24 -2.207 14.730 1.148 1.00 0.00 C ATOM 316 OE1 GLN A 24 -2.894 15.241 0.263 1.00 0.00 O ATOM 317 NE2 GLN A 24 -1.101 15.299 1.614 1.00 0.00 N ATOM 0 H GLN A 24 -4.433 10.543 0.699 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.261 12.781 -0.833 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.054 11.339 1.560 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.167 12.421 0.505 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.675 13.366 1.896 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.149 13.320 2.756 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.562 14.840 2.348 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.791 16.195 1.238 1.00 0.00 H new ATOM 326 N ASN A 25 -1.594 11.182 -1.977 1.00 0.00 N ATOM 327 CA ASN A 25 -0.949 10.235 -2.879 1.00 0.00 C ATOM 328 C ASN A 25 0.106 9.415 -2.143 1.00 0.00 C ATOM 329 O ASN A 25 0.187 8.198 -2.306 1.00 0.00 O ATOM 330 CB ASN A 25 -0.308 10.974 -4.055 1.00 0.00 C ATOM 331 CG ASN A 25 0.576 10.070 -4.893 1.00 0.00 C ATOM 332 OD1 ASN A 25 0.092 9.156 -5.562 1.00 0.00 O ATOM 333 ND2 ASN A 25 1.879 10.322 -4.861 1.00 0.00 N ATOM 0 H ASN A 25 -1.273 12.145 -2.076 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.712 9.556 -3.258 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.091 11.398 -4.685 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.284 11.808 -3.678 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.523 9.748 -5.405 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.236 11.090 -4.293 1.00 0.00 H new ATOM 340 N SER A 26 0.913 10.091 -1.331 1.00 0.00 N ATOM 341 CA SER A 26 1.965 9.427 -0.572 1.00 0.00 C ATOM 342 C SER A 26 1.396 8.279 0.257 1.00 0.00 C ATOM 343 O SER A 26 1.843 7.137 0.147 1.00 0.00 O ATOM 344 CB SER A 26 2.673 10.428 0.343 1.00 0.00 C ATOM 345 OG SER A 26 3.566 11.247 -0.392 1.00 0.00 O ATOM 0 H SER A 26 0.858 11.099 -1.182 1.00 0.00 H new ATOM 0 HA SER A 26 2.686 9.019 -1.280 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.934 11.051 0.847 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.220 9.893 1.119 1.00 0.00 H new ATOM 0 HG SER A 26 4.005 11.879 0.215 1.00 0.00 H new ATOM 351 N HIS A 27 0.405 8.591 1.087 1.00 0.00 N ATOM 352 CA HIS A 27 -0.227 7.587 1.934 1.00 0.00 C ATOM 353 C HIS A 27 -0.605 6.351 1.123 1.00 0.00 C ATOM 354 O HIS A 27 -0.365 5.220 1.546 1.00 0.00 O ATOM 355 CB HIS A 27 -1.470 8.168 2.609 1.00 0.00 C ATOM 356 CG HIS A 27 -1.216 9.461 3.321 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.226 10.292 3.756 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.057 10.064 3.673 1.00 0.00 C ATOM 359 CE1 HIS A 27 -1.700 11.351 4.345 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.385 11.237 4.308 1.00 0.00 N ATOM 0 H HIS A 27 0.023 9.531 1.190 1.00 0.00 H new ATOM 0 HA HIS A 27 0.489 7.291 2.701 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.243 8.323 1.856 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.860 7.441 3.321 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.940 9.692 3.489 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.251 12.170 4.782 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.279 11.911 4.689 1.00 0.00 H new ATOM 368 N LEU A 28 -1.199 6.575 -0.045 1.00 0.00 N ATOM 369 CA LEU A 28 -1.611 5.480 -0.916 1.00 0.00 C ATOM 370 C LEU A 28 -0.406 4.667 -1.376 1.00 0.00 C ATOM 371 O LEU A 28 -0.413 3.438 -1.314 1.00 0.00 O ATOM 372 CB LEU A 28 -2.368 6.024 -2.129 1.00 0.00 C ATOM 373 CG LEU A 28 -2.490 5.078 -3.323 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.226 3.808 -2.925 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.200 5.767 -4.480 1.00 0.00 C ATOM 0 H LEU A 28 -1.406 7.505 -0.410 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.271 4.825 -0.348 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.372 6.305 -1.810 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.872 6.936 -2.462 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.486 4.805 -3.649 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.303 3.147 -3.788 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.678 3.304 -2.129 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.225 4.062 -2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.278 5.078 -5.321 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.199 6.070 -4.166 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.633 6.647 -4.783 1.00 0.00 H new ATOM 387 N ALA A 29 0.629 5.362 -1.836 1.00 0.00 N ATOM 388 CA ALA A 29 1.844 4.705 -2.303 1.00 0.00 C ATOM 389 C ALA A 29 2.439 3.815 -1.217 1.00 0.00 C ATOM 390 O ALA A 29 2.736 2.644 -1.455 1.00 0.00 O ATOM 391 CB ALA A 29 2.862 5.740 -2.757 1.00 0.00 C ATOM 0 H ALA A 29 0.651 6.380 -1.895 1.00 0.00 H new ATOM 0 HA ALA A 29 1.583 4.072 -3.151 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.764 5.236 -3.103 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.442 6.331 -3.571 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.111 6.396 -1.923 1.00 0.00 H new ATOM 397 N ARG A 30 2.611 4.378 -0.026 1.00 0.00 N ATOM 398 CA ARG A 30 3.172 3.636 1.096 1.00 0.00 C ATOM 399 C ARG A 30 2.273 2.464 1.477 1.00 0.00 C ATOM 400 O ARG A 30 2.755 1.383 1.818 1.00 0.00 O ATOM 401 CB ARG A 30 3.363 4.558 2.301 1.00 0.00 C ATOM 402 CG ARG A 30 2.084 5.244 2.753 1.00 0.00 C ATOM 403 CD ARG A 30 2.289 6.006 4.052 1.00 0.00 C ATOM 404 NE ARG A 30 3.085 7.215 3.858 1.00 0.00 N ATOM 405 CZ ARG A 30 3.037 8.266 4.670 1.00 0.00 C ATOM 406 NH1 ARG A 30 2.235 8.255 5.726 1.00 0.00 N ATOM 407 NH2 ARG A 30 3.792 9.329 4.426 1.00 0.00 N ATOM 0 H ARG A 30 2.370 5.346 0.187 1.00 0.00 H new ATOM 0 HA ARG A 30 4.142 3.244 0.790 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.767 3.978 3.131 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.104 5.318 2.053 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.744 5.930 1.977 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.299 4.500 2.887 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.319 6.274 4.472 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.783 5.359 4.777 1.00 0.00 H new ATOM 0 HE ARG A 30 3.713 7.255 3.055 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.654 7.439 5.916 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.200 9.063 6.348 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.410 9.340 3.615 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.755 10.135 5.050 1.00 0.00 H new ATOM 421 N HIS A 31 0.964 2.685 1.418 1.00 0.00 N ATOM 422 CA HIS A 31 -0.004 1.647 1.756 1.00 0.00 C ATOM 423 C HIS A 31 0.226 0.395 0.915 1.00 0.00 C ATOM 424 O HIS A 31 0.365 -0.706 1.448 1.00 0.00 O ATOM 425 CB HIS A 31 -1.429 2.161 1.549 1.00 0.00 C ATOM 426 CG HIS A 31 -2.420 1.077 1.258 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.961 0.269 2.236 1.00 0.00 N ATOM 428 CD2 HIS A 31 -2.970 0.670 0.090 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.799 -0.589 1.682 1.00 0.00 C ATOM 430 NE2 HIS A 31 -3.823 -0.366 0.380 1.00 0.00 N ATOM 0 H HIS A 31 0.549 3.574 1.139 1.00 0.00 H new ATOM 0 HA HIS A 31 0.131 1.387 2.806 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.745 2.701 2.442 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.433 2.876 0.726 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.774 1.083 -0.888 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.368 -1.344 2.204 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.384 -0.880 -0.299 1.00 0.00 H new ATOM 438 N ARG A 32 0.263 0.572 -0.402 1.00 0.00 N ATOM 439 CA ARG A 32 0.474 -0.543 -1.317 1.00 0.00 C ATOM 440 C ARG A 32 1.464 -1.546 -0.732 1.00 0.00 C ATOM 441 O ARG A 32 1.406 -2.739 -1.034 1.00 0.00 O ATOM 442 CB ARG A 32 0.983 -0.035 -2.667 1.00 0.00 C ATOM 443 CG ARG A 32 -0.055 0.748 -3.453 1.00 0.00 C ATOM 444 CD ARG A 32 0.552 1.391 -4.691 1.00 0.00 C ATOM 445 NE ARG A 32 0.492 0.508 -5.852 1.00 0.00 N ATOM 446 CZ ARG A 32 0.536 0.940 -7.107 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.641 2.237 -7.362 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.477 0.074 -8.111 1.00 0.00 N ATOM 0 H ARG A 32 0.150 1.477 -0.859 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.482 -1.045 -1.464 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.855 0.598 -2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.314 -0.885 -3.264 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.867 0.084 -3.748 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.489 1.519 -2.817 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.024 2.318 -4.913 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.590 1.655 -4.490 1.00 0.00 H new ATOM 0 HE ARG A 32 0.412 -0.496 -5.690 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.688 2.906 -6.593 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.675 2.566 -8.327 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.398 -0.925 -7.919 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.511 0.407 -9.074 1.00 0.00 H new ATOM 462 N ARG A 33 2.372 -1.055 0.105 1.00 0.00 N ATOM 463 CA ARG A 33 3.376 -1.907 0.730 1.00 0.00 C ATOM 464 C ARG A 33 2.736 -3.167 1.307 1.00 0.00 C ATOM 465 O ARG A 33 3.228 -4.276 1.099 1.00 0.00 O ATOM 466 CB ARG A 33 4.109 -1.143 1.834 1.00 0.00 C ATOM 467 CG ARG A 33 5.100 -0.118 1.309 1.00 0.00 C ATOM 468 CD ARG A 33 5.899 0.513 2.439 1.00 0.00 C ATOM 469 NE ARG A 33 6.620 -0.485 3.224 1.00 0.00 N ATOM 470 CZ ARG A 33 6.098 -1.113 4.272 1.00 0.00 C ATOM 471 NH1 ARG A 33 4.858 -0.846 4.659 1.00 0.00 N ATOM 472 NH2 ARG A 33 6.817 -2.009 4.936 1.00 0.00 N ATOM 0 H ARG A 33 2.433 -0.071 0.366 1.00 0.00 H new ATOM 0 HA ARG A 33 4.094 -2.202 -0.036 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.376 -0.638 2.463 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.637 -1.855 2.468 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.780 -0.596 0.604 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.566 0.659 0.761 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.608 1.230 2.025 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.226 1.070 3.091 1.00 0.00 H new ATOM 0 HE ARG A 33 7.577 -0.712 2.953 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.303 -0.157 4.152 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.460 -1.330 5.464 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.771 -2.216 4.642 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.415 -2.491 5.740 1.00 0.00 H new ATOM 486 N VAL A 34 1.637 -2.987 2.032 1.00 0.00 N ATOM 487 CA VAL A 34 0.930 -4.109 2.639 1.00 0.00 C ATOM 488 C VAL A 34 0.801 -5.271 1.661 1.00 0.00 C ATOM 489 O VAL A 34 0.716 -6.431 2.066 1.00 0.00 O ATOM 490 CB VAL A 34 -0.475 -3.695 3.116 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.385 -2.546 4.108 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.350 -3.318 1.930 1.00 0.00 C ATOM 0 H VAL A 34 1.217 -2.075 2.214 1.00 0.00 H new ATOM 0 HA VAL A 34 1.519 -4.426 3.500 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.933 -4.545 3.621 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.387 -2.267 4.434 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.204 -2.856 4.971 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.093 -1.690 3.631 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.339 -3.028 2.285 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.898 -2.483 1.395 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.441 -4.172 1.259 1.00 0.00 H new ATOM 502 N HIS A 35 0.787 -4.952 0.370 1.00 0.00 N ATOM 503 CA HIS A 35 0.669 -5.971 -0.667 1.00 0.00 C ATOM 504 C HIS A 35 2.032 -6.574 -0.994 1.00 0.00 C ATOM 505 O HIS A 35 2.183 -7.794 -1.066 1.00 0.00 O ATOM 506 CB HIS A 35 0.047 -5.373 -1.930 1.00 0.00 C ATOM 507 CG HIS A 35 -1.376 -4.943 -1.750 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.449 -5.781 -1.970 1.00 0.00 N ATOM 509 CD2 HIS A 35 -1.900 -3.755 -1.367 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.572 -5.126 -1.732 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.266 -3.895 -1.364 1.00 0.00 N ATOM 0 H HIS A 35 0.856 -3.997 0.018 1.00 0.00 H new ATOM 0 HA HIS A 35 0.021 -6.763 -0.291 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.640 -4.515 -2.246 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.097 -6.108 -2.733 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.347 -2.863 -1.111 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.570 -5.529 -1.823 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.936 -3.166 -1.118 1.00 0.00 H new