USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 40:sc= 0.205 USER MOD Set 1.2: A 18 CYS SG : rot -32:sc= -0.0203 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.335 K(o=-0.85,f=-4.6!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.37 K(o=-0.85,f=-2.1) USER MOD Single : A 11 ASN : amide:sc= -0.827 K(o=-0.83,f=-4.4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 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= -0.205 X(o=-0.2,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0496 K(o=-0.05,f=-1.7!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0741 K(o=-0.074,f=-0.74) USER MOD Single : A 34 THR OG1 : rot -33:sc= 0.901 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.411 10.272 -3.777 1.00 0.00 N ATOM 99 CA ASN A 11 11.786 9.447 -4.919 1.00 0.00 C ATOM 100 C ASN A 11 10.668 9.413 -5.957 1.00 0.00 C ATOM 101 O ASN A 11 9.509 9.708 -5.667 1.00 0.00 O ATOM 102 CB ASN A 11 12.116 8.025 -4.461 1.00 0.00 C ATOM 103 CG ASN A 11 13.608 7.791 -4.329 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.371 8.033 -5.265 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.032 7.317 -3.163 1.00 0.00 N ATOM 0 HA ASN A 11 12.671 9.888 -5.379 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.635 7.835 -3.502 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.701 7.312 -5.173 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.026 7.139 -3.016 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.364 7.131 -2.415 1.00 0.00 H new ATOM 112 N PRO A 12 11.023 9.044 -7.197 1.00 0.00 N ATOM 113 CA PRO A 12 10.064 8.961 -8.303 1.00 0.00 C ATOM 114 C PRO A 12 9.083 7.806 -8.134 1.00 0.00 C ATOM 115 O PRO A 12 7.902 7.930 -8.459 1.00 0.00 O ATOM 116 CB PRO A 12 10.954 8.732 -9.527 1.00 0.00 C ATOM 117 CG PRO A 12 12.186 8.094 -8.986 1.00 0.00 C ATOM 118 CD PRO A 12 12.387 8.678 -7.614 1.00 0.00 C ATOM 0 HA PRO A 12 9.442 9.854 -8.372 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.464 8.089 -10.258 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.183 9.671 -10.031 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.075 7.011 -8.937 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.044 8.298 -9.626 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.836 7.956 -6.932 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.046 9.546 -7.639 1.00 0.00 H new ATOM 126 N PHE A 13 9.578 6.684 -7.623 1.00 0.00 N ATOM 127 CA PHE A 13 8.745 5.507 -7.411 1.00 0.00 C ATOM 128 C PHE A 13 7.738 5.747 -6.290 1.00 0.00 C ATOM 129 O PHE A 13 8.047 5.563 -5.112 1.00 0.00 O ATOM 130 CB PHE A 13 9.615 4.293 -7.079 1.00 0.00 C ATOM 131 CG PHE A 13 10.624 3.969 -8.144 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.291 3.141 -9.204 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.905 4.493 -8.084 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.217 2.842 -10.185 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.835 4.197 -9.063 1.00 0.00 C ATOM 136 CZ PHE A 13 12.491 3.370 -10.114 1.00 0.00 C ATOM 0 H PHE A 13 10.553 6.565 -7.348 1.00 0.00 H new ATOM 0 HA PHE A 13 8.196 5.311 -8.332 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.136 4.476 -6.139 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.972 3.427 -6.923 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.296 2.725 -9.264 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.180 5.140 -7.264 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.945 2.196 -11.007 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.830 4.612 -9.006 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.217 3.137 -10.879 1.00 0.00 H new ATOM 146 N LYS A 14 6.533 6.162 -6.664 1.00 0.00 N ATOM 147 CA LYS A 14 5.479 6.428 -5.692 1.00 0.00 C ATOM 148 C LYS A 14 4.331 5.436 -5.849 1.00 0.00 C ATOM 149 O LYS A 14 4.069 4.942 -6.946 1.00 0.00 O ATOM 150 CB LYS A 14 4.957 7.857 -5.853 1.00 0.00 C ATOM 151 CG LYS A 14 4.735 8.576 -4.534 1.00 0.00 C ATOM 152 CD LYS A 14 3.256 8.706 -4.211 1.00 0.00 C ATOM 153 CE LYS A 14 2.777 10.142 -4.360 1.00 0.00 C ATOM 154 NZ LYS A 14 2.149 10.381 -5.689 1.00 0.00 N ATOM 0 H LYS A 14 6.261 6.322 -7.634 1.00 0.00 H new ATOM 0 HA LYS A 14 5.902 6.312 -4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.665 8.428 -6.454 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.018 7.832 -6.406 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.237 8.032 -3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.187 9.567 -4.578 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.680 8.059 -4.872 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.074 8.364 -3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.058 10.369 -3.572 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.619 10.821 -4.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.836 11.371 -5.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.842 10.189 -6.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.330 9.751 -5.804 1.00 0.00 H new ATOM 168 N CYS A 15 3.648 5.149 -4.746 1.00 0.00 N ATOM 169 CA CYS A 15 2.527 4.216 -4.760 1.00 0.00 C ATOM 170 C CYS A 15 1.247 4.912 -5.215 1.00 0.00 C ATOM 171 O CYS A 15 1.028 6.086 -4.920 1.00 0.00 O ATOM 172 CB CYS A 15 2.324 3.609 -3.371 1.00 0.00 C ATOM 173 SG CYS A 15 0.973 2.389 -3.283 1.00 0.00 S ATOM 0 H CYS A 15 3.851 5.549 -3.830 1.00 0.00 H new ATOM 0 HA CYS A 15 2.758 3.419 -5.467 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.252 3.131 -3.056 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.122 4.411 -2.662 1.00 0.00 H new ATOM 0 HG CYS A 15 0.984 1.652 -4.354 1.00 0.00 H new ATOM 178 N SER A 16 0.406 4.177 -5.936 1.00 0.00 N ATOM 179 CA SER A 16 -0.851 4.724 -6.435 1.00 0.00 C ATOM 180 C SER A 16 -1.916 4.722 -5.343 1.00 0.00 C ATOM 181 O SER A 16 -2.574 5.734 -5.100 1.00 0.00 O ATOM 182 CB SER A 16 -1.339 3.918 -7.641 1.00 0.00 C ATOM 183 OG SER A 16 -1.939 4.760 -8.609 1.00 0.00 O ATOM 0 H SER A 16 0.572 3.202 -6.187 1.00 0.00 H new ATOM 0 HA SER A 16 -0.674 5.754 -6.743 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.501 3.384 -8.089 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.057 3.166 -7.313 1.00 0.00 H new ATOM 0 HG SER A 16 -2.241 4.221 -9.370 1.00 0.00 H new ATOM 189 N LYS A 17 -2.080 3.579 -4.687 1.00 0.00 N ATOM 190 CA LYS A 17 -3.063 3.443 -3.619 1.00 0.00 C ATOM 191 C LYS A 17 -2.840 4.494 -2.537 1.00 0.00 C ATOM 192 O LYS A 17 -3.654 5.401 -2.361 1.00 0.00 O ATOM 193 CB LYS A 17 -2.991 2.042 -3.007 1.00 0.00 C ATOM 194 CG LYS A 17 -3.224 0.927 -4.012 1.00 0.00 C ATOM 195 CD LYS A 17 -4.605 0.313 -3.854 1.00 0.00 C ATOM 196 CE LYS A 17 -4.888 -0.710 -4.943 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.300 -1.184 -4.906 1.00 0.00 N ATOM 0 H LYS A 17 -1.544 2.732 -4.876 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.053 3.595 -4.049 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.013 1.906 -2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.732 1.964 -2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.112 1.318 -5.023 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.465 0.155 -3.883 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.683 -0.163 -2.877 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.360 1.099 -3.887 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.678 -0.270 -5.918 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.216 -1.560 -4.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.453 -1.880 -5.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.494 -1.627 -3.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.941 -0.377 -5.043 1.00 0.00 H new ATOM 211 N CYS A 18 -1.732 4.368 -1.815 1.00 0.00 N ATOM 212 CA CYS A 18 -1.400 5.307 -0.751 1.00 0.00 C ATOM 213 C CYS A 18 -0.284 6.252 -1.187 1.00 0.00 C ATOM 214 O CYS A 18 0.091 6.286 -2.359 1.00 0.00 O ATOM 215 CB CYS A 18 -0.979 4.552 0.511 1.00 0.00 C ATOM 216 SG CYS A 18 0.569 3.609 0.332 1.00 0.00 S ATOM 0 H CYS A 18 -1.048 3.623 -1.948 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.289 5.899 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.865 5.265 1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.778 3.867 0.795 1.00 0.00 H new ATOM 0 HG CYS A 18 0.679 3.184 -0.892 1.00 0.00 H new ATOM 221 N ASP A 19 0.241 7.016 -0.236 1.00 0.00 N ATOM 222 CA ASP A 19 1.315 7.961 -0.521 1.00 0.00 C ATOM 223 C ASP A 19 2.665 7.394 -0.094 1.00 0.00 C ATOM 224 O ASP A 19 3.391 8.013 0.684 1.00 0.00 O ATOM 225 CB ASP A 19 1.057 9.290 0.191 1.00 0.00 C ATOM 226 CG ASP A 19 1.641 10.471 -0.557 1.00 0.00 C ATOM 227 OD1 ASP A 19 2.875 10.656 -0.505 1.00 0.00 O ATOM 228 OD2 ASP A 19 0.864 11.211 -1.196 1.00 0.00 O ATOM 0 H ASP A 19 -0.059 7.000 0.739 1.00 0.00 H new ATOM 0 HA ASP A 19 1.338 8.133 -1.597 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.017 9.433 0.308 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.485 9.251 1.193 1.00 0.00 H new ATOM 233 N ARG A 20 2.995 6.213 -0.607 1.00 0.00 N ATOM 234 CA ARG A 20 4.256 5.562 -0.276 1.00 0.00 C ATOM 235 C ARG A 20 5.291 5.792 -1.374 1.00 0.00 C ATOM 236 O ARG A 20 4.943 6.095 -2.515 1.00 0.00 O ATOM 237 CB ARG A 20 4.041 4.061 -0.069 1.00 0.00 C ATOM 238 CG ARG A 20 3.802 3.675 1.381 1.00 0.00 C ATOM 239 CD ARG A 20 5.073 3.161 2.038 1.00 0.00 C ATOM 240 NE ARG A 20 4.902 2.951 3.473 1.00 0.00 N ATOM 241 CZ ARG A 20 5.897 2.632 4.293 1.00 0.00 C ATOM 242 NH1 ARG A 20 7.128 2.488 3.822 1.00 0.00 N ATOM 243 NH2 ARG A 20 5.661 2.457 5.587 1.00 0.00 N ATOM 0 H ARG A 20 2.406 5.688 -1.253 1.00 0.00 H new ATOM 0 HA ARG A 20 4.630 5.999 0.650 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.189 3.739 -0.667 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.913 3.523 -0.441 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.430 4.539 1.932 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.029 2.908 1.432 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.371 2.224 1.568 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.881 3.873 1.870 1.00 0.00 H new ATOM 0 HE ARG A 20 3.967 3.055 3.867 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.313 2.622 2.828 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.890 2.243 4.454 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.715 2.567 5.952 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.425 2.212 6.216 1.00 0.00 H new ATOM 257 N VAL A 21 6.564 5.646 -1.020 1.00 0.00 N ATOM 258 CA VAL A 21 7.649 5.837 -1.975 1.00 0.00 C ATOM 259 C VAL A 21 8.729 4.776 -1.799 1.00 0.00 C ATOM 260 O VAL A 21 8.893 4.215 -0.715 1.00 0.00 O ATOM 261 CB VAL A 21 8.286 7.231 -1.829 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.117 7.571 -3.057 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.214 8.284 -1.592 1.00 0.00 C ATOM 0 H VAL A 21 6.869 5.396 -0.079 1.00 0.00 H new ATOM 0 HA VAL A 21 7.214 5.747 -2.970 1.00 0.00 H new ATOM 0 HB VAL A 21 8.949 7.219 -0.964 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.559 8.560 -2.935 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.909 6.832 -3.176 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.479 7.565 -3.941 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.682 9.263 -1.491 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.524 8.297 -2.436 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.667 8.047 -0.679 1.00 0.00 H new ATOM 273 N PHE A 22 9.466 4.505 -2.871 1.00 0.00 N ATOM 274 CA PHE A 22 10.531 3.510 -2.836 1.00 0.00 C ATOM 275 C PHE A 22 11.705 3.938 -3.712 1.00 0.00 C ATOM 276 O PHE A 22 11.698 5.024 -4.293 1.00 0.00 O ATOM 277 CB PHE A 22 10.004 2.150 -3.299 1.00 0.00 C ATOM 278 CG PHE A 22 8.870 1.631 -2.463 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.569 2.046 -2.700 1.00 0.00 C ATOM 280 CD2 PHE A 22 9.104 0.727 -1.439 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.523 1.570 -1.933 1.00 0.00 C ATOM 282 CE2 PHE A 22 8.061 0.247 -0.668 1.00 0.00 C ATOM 283 CZ PHE A 22 6.770 0.670 -0.915 1.00 0.00 C ATOM 0 H PHE A 22 9.345 4.961 -3.775 1.00 0.00 H new ATOM 0 HA PHE A 22 10.880 3.425 -1.807 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.674 2.231 -4.335 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.820 1.427 -3.280 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.370 2.750 -3.494 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.112 0.394 -1.241 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.514 1.901 -2.129 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.256 -0.458 0.127 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.954 0.298 -0.313 1.00 0.00 H new ATOM 293 N THR A 23 12.713 3.077 -3.802 1.00 0.00 N ATOM 294 CA THR A 23 13.895 3.365 -4.605 1.00 0.00 C ATOM 295 C THR A 23 13.947 2.480 -5.845 1.00 0.00 C ATOM 296 O THR A 23 14.604 2.815 -6.830 1.00 0.00 O ATOM 297 CB THR A 23 15.188 3.167 -3.792 1.00 0.00 C ATOM 298 OG1 THR A 23 16.330 3.329 -4.642 1.00 0.00 O ATOM 299 CG2 THR A 23 15.218 1.789 -3.150 1.00 0.00 C ATOM 0 H THR A 23 12.735 2.174 -3.328 1.00 0.00 H new ATOM 0 HA THR A 23 13.823 4.409 -4.910 1.00 0.00 H new ATOM 0 HB THR A 23 15.214 3.918 -3.002 1.00 0.00 H new ATOM 0 HG1 THR A 23 17.148 3.203 -4.118 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.141 1.673 -2.581 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.364 1.680 -2.482 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.171 1.025 -3.926 1.00 0.00 H new ATOM 307 N GLN A 24 13.250 1.350 -5.789 1.00 0.00 N ATOM 308 CA GLN A 24 13.218 0.416 -6.909 1.00 0.00 C ATOM 309 C GLN A 24 11.786 0.000 -7.230 1.00 0.00 C ATOM 310 O GLN A 24 10.887 0.145 -6.402 1.00 0.00 O ATOM 311 CB GLN A 24 14.062 -0.820 -6.594 1.00 0.00 C ATOM 312 CG GLN A 24 15.493 -0.725 -7.101 1.00 0.00 C ATOM 313 CD GLN A 24 15.615 -1.074 -8.571 1.00 0.00 C ATOM 314 OE1 GLN A 24 15.888 -2.220 -8.928 1.00 0.00 O ATOM 315 NE2 GLN A 24 15.414 -0.084 -9.433 1.00 0.00 N ATOM 0 H GLN A 24 12.700 1.059 -4.981 1.00 0.00 H new ATOM 0 HA GLN A 24 13.635 0.919 -7.781 1.00 0.00 H new ATOM 0 HB2 GLN A 24 14.077 -0.974 -5.515 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.587 -1.696 -7.035 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.865 0.287 -6.939 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.126 -1.394 -6.519 1.00 0.00 H new ATOM 0 HE21 GLN A 24 15.190 0.851 -9.093 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.484 -0.259 -10.436 1.00 0.00 H new ATOM 324 N ARG A 25 11.582 -0.517 -8.437 1.00 0.00 N ATOM 325 CA ARG A 25 10.259 -0.952 -8.868 1.00 0.00 C ATOM 326 C ARG A 25 9.900 -2.298 -8.245 1.00 0.00 C ATOM 327 O ARG A 25 8.757 -2.525 -7.851 1.00 0.00 O ATOM 328 CB ARG A 25 10.204 -1.053 -10.393 1.00 0.00 C ATOM 329 CG ARG A 25 8.792 -1.017 -10.955 1.00 0.00 C ATOM 330 CD ARG A 25 8.283 0.410 -11.094 1.00 0.00 C ATOM 331 NE ARG A 25 8.168 0.816 -12.492 1.00 0.00 N ATOM 332 CZ ARG A 25 7.623 1.964 -12.881 1.00 0.00 C ATOM 333 NH1 ARG A 25 7.146 2.813 -11.981 1.00 0.00 N ATOM 334 NH2 ARG A 25 7.555 2.263 -14.172 1.00 0.00 N ATOM 0 H ARG A 25 12.316 -0.645 -9.134 1.00 0.00 H new ATOM 0 HA ARG A 25 9.533 -0.211 -8.533 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.779 -0.233 -10.824 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.687 -1.979 -10.705 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.774 -1.507 -11.928 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.125 -1.580 -10.302 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.310 0.497 -10.610 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.959 1.088 -10.574 1.00 0.00 H new ATOM 0 HE ARG A 25 8.525 0.184 -13.209 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.197 2.586 -10.988 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.728 3.694 -12.282 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.921 1.612 -14.866 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.137 3.144 -14.470 1.00 0.00 H new ATOM 348 N ASN A 26 10.885 -3.186 -8.161 1.00 0.00 N ATOM 349 CA ASN A 26 10.672 -4.510 -7.587 1.00 0.00 C ATOM 350 C ASN A 26 10.139 -4.406 -6.162 1.00 0.00 C ATOM 351 O ASN A 26 9.381 -5.263 -5.707 1.00 0.00 O ATOM 352 CB ASN A 26 11.977 -5.309 -7.599 1.00 0.00 C ATOM 353 CG ASN A 26 12.309 -5.855 -8.974 1.00 0.00 C ATOM 354 OD1 ASN A 26 11.438 -5.962 -9.838 1.00 0.00 O ATOM 355 ND2 ASN A 26 13.573 -6.205 -9.183 1.00 0.00 N ATOM 0 H ASN A 26 11.837 -3.013 -8.483 1.00 0.00 H new ATOM 0 HA ASN A 26 9.931 -5.028 -8.196 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.793 -4.672 -7.258 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.900 -6.135 -6.892 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.855 -6.580 -10.089 1.00 0.00 H new ATOM 0 HD22 ASN A 26 14.261 -6.099 -8.438 1.00 0.00 H new ATOM 362 N TYR A 27 10.540 -3.352 -5.461 1.00 0.00 N ATOM 363 CA TYR A 27 10.105 -3.136 -4.087 1.00 0.00 C ATOM 364 C TYR A 27 8.731 -2.474 -4.048 1.00 0.00 C ATOM 365 O TYR A 27 7.898 -2.794 -3.199 1.00 0.00 O ATOM 366 CB TYR A 27 11.120 -2.272 -3.337 1.00 0.00 C ATOM 367 CG TYR A 27 12.457 -2.948 -3.132 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.532 -4.285 -2.762 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.645 -2.251 -3.311 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.751 -4.907 -2.573 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.869 -2.865 -3.126 1.00 0.00 C ATOM 372 CZ TYR A 27 14.916 -4.193 -2.756 1.00 0.00 C ATOM 373 OH TYR A 27 16.133 -4.809 -2.571 1.00 0.00 O ATOM 0 H TYR A 27 11.167 -2.633 -5.822 1.00 0.00 H new ATOM 0 HA TYR A 27 10.035 -4.108 -3.599 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.272 -1.344 -3.888 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.707 -2.001 -2.365 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.621 -4.848 -2.620 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.611 -1.211 -3.600 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.791 -5.947 -2.284 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.783 -2.309 -3.270 1.00 0.00 H new ATOM 0 HH TYR A 27 16.854 -4.167 -2.741 1.00 0.00 H new ATOM 383 N LEU A 28 8.500 -1.550 -4.974 1.00 0.00 N ATOM 384 CA LEU A 28 7.227 -0.842 -5.049 1.00 0.00 C ATOM 385 C LEU A 28 6.101 -1.787 -5.457 1.00 0.00 C ATOM 386 O LEU A 28 5.007 -1.746 -4.894 1.00 0.00 O ATOM 387 CB LEU A 28 7.322 0.316 -6.044 1.00 0.00 C ATOM 388 CG LEU A 28 5.993 0.901 -6.522 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.113 1.265 -5.336 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.232 2.118 -7.404 1.00 0.00 C ATOM 0 H LEU A 28 9.178 -1.273 -5.684 1.00 0.00 H new ATOM 0 HA LEU A 28 7.002 -0.445 -4.059 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.904 1.116 -5.586 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.880 -0.025 -6.916 1.00 0.00 H new ATOM 0 HG LEU A 28 5.477 0.145 -7.113 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.171 1.680 -5.695 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.914 0.372 -4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.623 2.004 -4.718 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.275 2.521 -7.735 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.769 2.878 -6.837 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.823 1.827 -8.272 1.00 0.00 H new ATOM 402 N VAL A 29 6.378 -2.639 -6.439 1.00 0.00 N ATOM 403 CA VAL A 29 5.390 -3.597 -6.920 1.00 0.00 C ATOM 404 C VAL A 29 4.883 -4.481 -5.786 1.00 0.00 C ATOM 405 O VAL A 29 3.677 -4.602 -5.574 1.00 0.00 O ATOM 406 CB VAL A 29 5.971 -4.492 -8.032 1.00 0.00 C ATOM 407 CG1 VAL A 29 4.940 -5.512 -8.490 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.450 -3.644 -9.201 1.00 0.00 C ATOM 0 H VAL A 29 7.278 -2.685 -6.917 1.00 0.00 H new ATOM 0 HA VAL A 29 4.560 -3.018 -7.325 1.00 0.00 H new ATOM 0 HB VAL A 29 6.827 -5.033 -7.629 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.368 -6.135 -9.275 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.650 -6.139 -7.647 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.062 -4.994 -8.876 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.857 -4.292 -9.977 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.613 -3.075 -9.605 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.224 -2.957 -8.859 1.00 0.00 H new ATOM 418 N GLN A 30 5.812 -5.095 -5.060 1.00 0.00 N ATOM 419 CA GLN A 30 5.457 -5.967 -3.947 1.00 0.00 C ATOM 420 C GLN A 30 4.533 -5.252 -2.967 1.00 0.00 C ATOM 421 O GLN A 30 3.721 -5.883 -2.290 1.00 0.00 O ATOM 422 CB GLN A 30 6.718 -6.442 -3.223 1.00 0.00 C ATOM 423 CG GLN A 30 7.587 -7.369 -4.059 1.00 0.00 C ATOM 424 CD GLN A 30 7.571 -8.798 -3.553 1.00 0.00 C ATOM 425 OE1 GLN A 30 6.595 -9.244 -2.950 1.00 0.00 O ATOM 426 NE2 GLN A 30 8.656 -9.524 -3.796 1.00 0.00 N ATOM 0 H GLN A 30 6.815 -5.005 -5.223 1.00 0.00 H new ATOM 0 HA GLN A 30 4.929 -6.831 -4.350 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.307 -5.573 -2.928 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.429 -6.957 -2.307 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.242 -7.350 -5.093 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.612 -6.999 -4.058 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.442 -9.113 -4.300 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.703 -10.492 -3.479 1.00 0.00 H new ATOM 435 N HIS A 31 4.662 -3.931 -2.897 1.00 0.00 N ATOM 436 CA HIS A 31 3.838 -3.129 -1.999 1.00 0.00 C ATOM 437 C HIS A 31 2.487 -2.816 -2.637 1.00 0.00 C ATOM 438 O HIS A 31 1.485 -2.657 -1.941 1.00 0.00 O ATOM 439 CB HIS A 31 4.557 -1.830 -1.636 1.00 0.00 C ATOM 440 CG HIS A 31 3.695 -0.855 -0.894 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.589 -0.840 0.481 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.898 0.142 -1.343 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.762 0.124 0.845 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.329 0.735 -0.243 1.00 0.00 N ATOM 0 H HIS A 31 5.329 -3.393 -3.451 1.00 0.00 H new ATOM 0 HA HIS A 31 3.667 -3.706 -1.090 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.431 -2.066 -1.028 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.921 -1.359 -2.549 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.739 0.420 -2.375 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.487 0.371 1.860 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.678 1.520 -0.263 1.00 0.00 H new ATOM 452 N GLU A 32 2.470 -2.729 -3.963 1.00 0.00 N ATOM 453 CA GLU A 32 1.243 -2.433 -4.692 1.00 0.00 C ATOM 454 C GLU A 32 0.336 -3.659 -4.751 1.00 0.00 C ATOM 455 O GLU A 32 -0.889 -3.537 -4.781 1.00 0.00 O ATOM 456 CB GLU A 32 1.568 -1.958 -6.110 1.00 0.00 C ATOM 457 CG GLU A 32 2.225 -0.589 -6.157 1.00 0.00 C ATOM 458 CD GLU A 32 1.680 0.282 -7.273 1.00 0.00 C ATOM 459 OE1 GLU A 32 0.682 0.993 -7.038 1.00 0.00 O ATOM 460 OE2 GLU A 32 2.254 0.251 -8.382 1.00 0.00 O ATOM 0 H GLU A 32 3.291 -2.859 -4.554 1.00 0.00 H new ATOM 0 HA GLU A 32 0.718 -1.639 -4.161 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.227 -2.685 -6.586 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.649 -1.931 -6.695 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.075 -0.085 -5.202 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.300 -0.710 -6.288 1.00 0.00 H new ATOM 467 N ARG A 33 0.946 -4.839 -4.767 1.00 0.00 N ATOM 468 CA ARG A 33 0.195 -6.087 -4.823 1.00 0.00 C ATOM 469 C ARG A 33 -0.462 -6.388 -3.479 1.00 0.00 C ATOM 470 O ARG A 33 -1.552 -6.958 -3.421 1.00 0.00 O ATOM 471 CB ARG A 33 1.114 -7.243 -5.224 1.00 0.00 C ATOM 472 CG ARG A 33 2.297 -7.432 -4.289 1.00 0.00 C ATOM 473 CD ARG A 33 3.077 -8.693 -4.626 1.00 0.00 C ATOM 474 NE ARG A 33 2.427 -9.894 -4.109 1.00 0.00 N ATOM 475 CZ ARG A 33 2.943 -11.113 -4.215 1.00 0.00 C ATOM 476 NH1 ARG A 33 4.111 -11.292 -4.816 1.00 0.00 N ATOM 477 NH2 ARG A 33 2.290 -12.157 -3.719 1.00 0.00 N ATOM 0 H ARG A 33 1.959 -4.957 -4.742 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.588 -5.977 -5.574 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.533 -8.165 -5.252 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.484 -7.068 -6.234 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.956 -6.566 -4.355 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.943 -7.486 -3.259 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.183 -8.775 -5.708 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.083 -8.619 -4.212 1.00 0.00 H new ATOM 0 HE ARG A 33 1.527 -9.791 -3.641 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.616 -10.492 -5.198 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.505 -12.229 -4.896 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.391 -12.023 -3.256 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.687 -13.093 -3.801 1.00 0.00 H new ATOM 491 N THR A 34 0.210 -6.001 -2.399 1.00 0.00 N ATOM 492 CA THR A 34 -0.307 -6.230 -1.055 1.00 0.00 C ATOM 493 C THR A 34 -1.592 -5.445 -0.819 1.00 0.00 C ATOM 494 O THR A 34 -2.416 -5.820 0.016 1.00 0.00 O ATOM 495 CB THR A 34 0.726 -5.837 0.018 1.00 0.00 C ATOM 496 OG1 THR A 34 1.059 -4.450 -0.107 1.00 0.00 O ATOM 497 CG2 THR A 34 1.985 -6.681 -0.108 1.00 0.00 C ATOM 0 H THR A 34 1.113 -5.528 -2.429 1.00 0.00 H new ATOM 0 HA THR A 34 -0.516 -7.297 -0.974 1.00 0.00 H new ATOM 0 HB THR A 34 0.285 -6.016 0.999 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.021 -4.188 -1.051 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.700 -6.385 0.660 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.732 -7.734 0.018 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.427 -6.530 -1.093 1.00 0.00 H new ATOM 505 N HIS A 35 -1.759 -4.354 -1.560 1.00 0.00 N ATOM 506 CA HIS A 35 -2.946 -3.517 -1.431 1.00 0.00 C ATOM 507 C HIS A 35 -4.201 -4.289 -1.827 1.00 0.00 C ATOM 508 O HIS A 35 -4.564 -4.343 -3.002 1.00 0.00 O ATOM 509 CB HIS A 35 -2.809 -2.265 -2.298 1.00 0.00 C ATOM 510 CG HIS A 35 -2.173 -1.110 -1.587 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.804 -0.404 -0.584 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.955 -0.541 -1.737 1.00 0.00 C ATOM 513 CE1 HIS A 35 -2.002 0.551 -0.150 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.873 0.489 -0.832 1.00 0.00 N ATOM 0 H HIS A 35 -1.087 -4.029 -2.256 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.039 -3.219 -0.387 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.218 -2.508 -3.181 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.797 -1.966 -2.648 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.743 -0.590 -0.233 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.190 -0.841 -2.438 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.231 1.262 0.630 1.00 0.00 H new