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 80:sc= 0.0435 USER MOD Set 1.2: A 18 CYS SG : rot -29:sc= 0.0357 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.058 K(o=-1,f=-6.3!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.06 K(o=-1,f=-5.9!) USER MOD Single : A 11 ASN : amide:sc= -0.764 K(o=-0.76,f=-3.9!) 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 -49:sc= 1.14 USER MOD Single : A 24 GLN : amide:sc= -0.133 X(o=-0.13,f=-0.011) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0432 X(o=-0.043,f=-0.49) USER MOD Single : A 34 THR OG1 : rot -39:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.604 10.030 -3.926 1.00 0.00 N ATOM 99 CA ASN A 11 11.901 9.227 -5.107 1.00 0.00 C ATOM 100 C ASN A 11 10.728 9.240 -6.082 1.00 0.00 C ATOM 101 O ASN A 11 9.592 9.550 -5.722 1.00 0.00 O ATOM 102 CB ASN A 11 12.226 7.788 -4.702 1.00 0.00 C ATOM 103 CG ASN A 11 13.719 7.529 -4.640 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.338 7.162 -5.639 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.305 7.718 -3.463 1.00 0.00 N ATOM 0 HA ASN A 11 12.768 9.662 -5.603 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.783 7.578 -3.729 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.770 7.101 -5.415 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.307 7.558 -3.361 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.753 8.023 -2.661 1.00 0.00 H new ATOM 112 N PRO A 12 11.007 8.895 -7.348 1.00 0.00 N ATOM 113 CA PRO A 12 9.989 8.858 -8.401 1.00 0.00 C ATOM 114 C PRO A 12 8.995 7.718 -8.206 1.00 0.00 C ATOM 115 O PRO A 12 7.807 7.859 -8.499 1.00 0.00 O ATOM 116 CB PRO A 12 10.806 8.642 -9.677 1.00 0.00 C ATOM 117 CG PRO A 12 12.053 7.969 -9.219 1.00 0.00 C ATOM 118 CD PRO A 12 12.339 8.515 -7.848 1.00 0.00 C ATOM 0 HA PRO A 12 9.384 9.764 -8.414 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.264 8.026 -10.394 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.026 9.588 -10.171 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.924 6.887 -9.189 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.879 8.173 -9.900 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.811 7.769 -7.209 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.012 9.371 -7.889 1.00 0.00 H new ATOM 126 N PHE A 13 9.488 6.588 -7.710 1.00 0.00 N ATOM 127 CA PHE A 13 8.642 5.422 -7.477 1.00 0.00 C ATOM 128 C PHE A 13 7.671 5.677 -6.328 1.00 0.00 C ATOM 129 O PHE A 13 7.974 5.395 -5.169 1.00 0.00 O ATOM 130 CB PHE A 13 9.503 4.195 -7.170 1.00 0.00 C ATOM 131 CG PHE A 13 10.513 3.888 -8.238 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.172 3.103 -9.328 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.804 4.385 -8.153 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.099 2.820 -10.313 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.734 4.105 -9.135 1.00 0.00 C ATOM 136 CZ PHE A 13 12.382 3.320 -10.216 1.00 0.00 C ATOM 0 H PHE A 13 10.468 6.454 -7.462 1.00 0.00 H new ATOM 0 HA PHE A 13 8.065 5.235 -8.383 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.022 4.353 -6.225 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.854 3.330 -7.036 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.170 2.708 -9.409 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.086 4.998 -7.310 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.820 2.208 -11.158 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.736 4.500 -9.058 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.109 3.098 -10.983 1.00 0.00 H new ATOM 146 N LYS A 14 6.501 6.213 -6.658 1.00 0.00 N ATOM 147 CA LYS A 14 5.483 6.506 -5.656 1.00 0.00 C ATOM 148 C LYS A 14 4.246 5.639 -5.868 1.00 0.00 C ATOM 149 O LYS A 14 3.736 5.527 -6.983 1.00 0.00 O ATOM 150 CB LYS A 14 5.096 7.986 -5.710 1.00 0.00 C ATOM 151 CG LYS A 14 4.916 8.617 -4.340 1.00 0.00 C ATOM 152 CD LYS A 14 3.477 9.046 -4.109 1.00 0.00 C ATOM 153 CE LYS A 14 3.403 10.341 -3.315 1.00 0.00 C ATOM 154 NZ LYS A 14 3.194 11.522 -4.198 1.00 0.00 N ATOM 0 H LYS A 14 6.234 6.454 -7.613 1.00 0.00 H new ATOM 0 HA LYS A 14 5.900 6.281 -4.674 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.864 8.534 -6.255 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.169 8.090 -6.274 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.213 7.906 -3.569 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.574 9.481 -4.247 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.977 9.177 -5.068 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.943 8.260 -3.576 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.588 10.278 -2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.324 10.471 -2.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.149 12.385 -3.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.984 11.597 -4.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.303 11.410 -4.722 1.00 0.00 H new ATOM 168 N CYS A 15 3.766 5.027 -4.790 1.00 0.00 N ATOM 169 CA CYS A 15 2.589 4.171 -4.856 1.00 0.00 C ATOM 170 C CYS A 15 1.353 4.975 -5.249 1.00 0.00 C ATOM 171 O CYS A 15 1.232 6.152 -4.912 1.00 0.00 O ATOM 172 CB CYS A 15 2.356 3.482 -3.510 1.00 0.00 C ATOM 173 SG CYS A 15 1.002 2.263 -3.522 1.00 0.00 S ATOM 0 H CYS A 15 4.175 5.109 -3.859 1.00 0.00 H new ATOM 0 HA CYS A 15 2.765 3.412 -5.619 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.276 2.984 -3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.140 4.241 -2.758 1.00 0.00 H new ATOM 0 HG CYS A 15 1.426 1.149 -4.040 1.00 0.00 H new ATOM 178 N SER A 16 0.437 4.330 -5.964 1.00 0.00 N ATOM 179 CA SER A 16 -0.789 4.985 -6.406 1.00 0.00 C ATOM 180 C SER A 16 -1.881 4.865 -5.348 1.00 0.00 C ATOM 181 O SER A 16 -2.671 5.788 -5.146 1.00 0.00 O ATOM 182 CB SER A 16 -1.271 4.376 -7.725 1.00 0.00 C ATOM 183 OG SER A 16 -1.833 5.366 -8.568 1.00 0.00 O ATOM 0 H SER A 16 0.520 3.354 -6.250 1.00 0.00 H new ATOM 0 HA SER A 16 -0.572 6.042 -6.560 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.436 3.893 -8.233 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.012 3.603 -7.523 1.00 0.00 H new ATOM 0 HG SER A 16 -2.132 4.952 -9.405 1.00 0.00 H new ATOM 189 N LYS A 17 -1.921 3.721 -4.675 1.00 0.00 N ATOM 190 CA LYS A 17 -2.914 3.478 -3.636 1.00 0.00 C ATOM 191 C LYS A 17 -2.732 4.446 -2.471 1.00 0.00 C ATOM 192 O LYS A 17 -3.666 5.146 -2.080 1.00 0.00 O ATOM 193 CB LYS A 17 -2.816 2.035 -3.134 1.00 0.00 C ATOM 194 CG LYS A 17 -2.962 0.998 -4.233 1.00 0.00 C ATOM 195 CD LYS A 17 -4.345 0.367 -4.224 1.00 0.00 C ATOM 196 CE LYS A 17 -4.411 -0.844 -5.143 1.00 0.00 C ATOM 197 NZ LYS A 17 -5.788 -1.404 -5.222 1.00 0.00 N ATOM 0 H LYS A 17 -1.276 2.946 -4.831 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.901 3.639 -4.069 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.855 1.896 -2.640 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.588 1.867 -2.383 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.780 1.464 -5.201 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.206 0.223 -4.106 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.603 0.069 -3.208 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.084 1.104 -4.538 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.076 -0.562 -6.141 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.727 -1.612 -4.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.792 -2.227 -5.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.099 -1.697 -4.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.437 -0.679 -5.590 1.00 0.00 H new ATOM 211 N CYS A 18 -1.522 4.482 -1.922 1.00 0.00 N ATOM 212 CA CYS A 18 -1.216 5.365 -0.803 1.00 0.00 C ATOM 213 C CYS A 18 -0.069 6.308 -1.152 1.00 0.00 C ATOM 214 O CYS A 18 0.384 6.354 -2.296 1.00 0.00 O ATOM 215 CB CYS A 18 -0.857 4.545 0.438 1.00 0.00 C ATOM 216 SG CYS A 18 0.595 3.466 0.221 1.00 0.00 S ATOM 0 H CYS A 18 -0.738 3.910 -2.234 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.103 5.962 -0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.670 5.226 1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.714 3.932 0.716 1.00 0.00 H new ATOM 0 HG CYS A 18 0.693 3.116 -1.027 1.00 0.00 H new ATOM 221 N ASP A 19 0.395 7.059 -0.160 1.00 0.00 N ATOM 222 CA ASP A 19 1.491 8.001 -0.361 1.00 0.00 C ATOM 223 C ASP A 19 2.818 7.392 0.079 1.00 0.00 C ATOM 224 O ASP A 19 3.493 7.922 0.962 1.00 0.00 O ATOM 225 CB ASP A 19 1.227 9.294 0.411 1.00 0.00 C ATOM 226 CG ASP A 19 0.383 10.277 -0.376 1.00 0.00 C ATOM 227 OD1 ASP A 19 -0.796 9.965 -0.642 1.00 0.00 O ATOM 228 OD2 ASP A 19 0.901 11.358 -0.727 1.00 0.00 O ATOM 0 H ASP A 19 0.030 7.034 0.792 1.00 0.00 H new ATOM 0 HA ASP A 19 1.552 8.229 -1.425 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.724 9.057 1.349 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.178 9.761 0.668 1.00 0.00 H new ATOM 233 N ARG A 20 3.187 6.276 -0.541 1.00 0.00 N ATOM 234 CA ARG A 20 4.432 5.594 -0.211 1.00 0.00 C ATOM 235 C ARG A 20 5.440 5.723 -1.350 1.00 0.00 C ATOM 236 O ARG A 20 5.064 5.869 -2.513 1.00 0.00 O ATOM 237 CB ARG A 20 4.167 4.116 0.084 1.00 0.00 C ATOM 238 CG ARG A 20 3.942 3.821 1.558 1.00 0.00 C ATOM 239 CD ARG A 20 5.027 2.914 2.116 1.00 0.00 C ATOM 240 NE ARG A 20 4.694 2.419 3.449 1.00 0.00 N ATOM 241 CZ ARG A 20 4.806 3.149 4.554 1.00 0.00 C ATOM 242 NH1 ARG A 20 5.239 4.400 4.484 1.00 0.00 N ATOM 243 NH2 ARG A 20 4.483 2.628 5.730 1.00 0.00 N ATOM 0 H ARG A 20 2.641 5.825 -1.275 1.00 0.00 H new ATOM 0 HA ARG A 20 4.851 6.065 0.678 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.292 3.793 -0.480 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.012 3.526 -0.271 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.924 4.756 2.119 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.968 3.350 1.691 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.176 2.070 1.443 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.970 3.459 2.157 1.00 0.00 H new ATOM 0 HE ARG A 20 4.357 1.460 3.537 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.487 4.804 3.581 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.324 4.958 5.333 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.148 1.666 5.787 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.569 3.189 6.577 1.00 0.00 H new ATOM 257 N VAL A 21 6.723 5.669 -1.006 1.00 0.00 N ATOM 258 CA VAL A 21 7.786 5.780 -1.998 1.00 0.00 C ATOM 259 C VAL A 21 8.840 4.697 -1.798 1.00 0.00 C ATOM 260 O VAL A 21 9.018 4.185 -0.692 1.00 0.00 O ATOM 261 CB VAL A 21 8.467 7.161 -1.940 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.274 7.412 -3.204 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.432 8.256 -1.732 1.00 0.00 C ATOM 0 H VAL A 21 7.051 5.549 -0.048 1.00 0.00 H new ATOM 0 HA VAL A 21 7.320 5.654 -2.975 1.00 0.00 H new ATOM 0 HB VAL A 21 9.152 7.174 -1.092 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.748 8.392 -3.145 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.041 6.644 -3.305 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.613 7.380 -4.070 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.930 9.225 -1.693 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.721 8.246 -2.558 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.902 8.083 -0.795 1.00 0.00 H new ATOM 273 N PHE A 22 9.538 4.352 -2.875 1.00 0.00 N ATOM 274 CA PHE A 22 10.575 3.328 -2.818 1.00 0.00 C ATOM 275 C PHE A 22 11.763 3.708 -3.698 1.00 0.00 C ATOM 276 O PHE A 22 11.646 4.548 -4.591 1.00 0.00 O ATOM 277 CB PHE A 22 10.011 1.976 -3.258 1.00 0.00 C ATOM 278 CG PHE A 22 8.794 1.554 -2.486 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.538 2.024 -2.835 1.00 0.00 C ATOM 280 CD2 PHE A 22 8.906 0.687 -1.411 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.416 1.637 -2.127 1.00 0.00 C ATOM 282 CE2 PHE A 22 7.787 0.296 -0.699 1.00 0.00 C ATOM 283 CZ PHE A 22 6.541 0.773 -1.057 1.00 0.00 C ATOM 0 H PHE A 22 9.405 4.766 -3.797 1.00 0.00 H new ATOM 0 HA PHE A 22 10.919 3.251 -1.787 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.761 2.023 -4.318 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.784 1.215 -3.147 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.435 2.701 -3.670 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.878 0.312 -1.126 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.443 2.010 -2.410 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.887 -0.382 0.136 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.666 0.471 -0.501 1.00 0.00 H new ATOM 293 N THR A 23 12.907 3.083 -3.439 1.00 0.00 N ATOM 294 CA THR A 23 14.117 3.355 -4.205 1.00 0.00 C ATOM 295 C THR A 23 14.277 2.363 -5.351 1.00 0.00 C ATOM 296 O THR A 23 15.380 2.158 -5.857 1.00 0.00 O ATOM 297 CB THR A 23 15.371 3.298 -3.313 1.00 0.00 C ATOM 298 OG1 THR A 23 16.530 3.660 -4.073 1.00 0.00 O ATOM 299 CG2 THR A 23 15.556 1.906 -2.728 1.00 0.00 C ATOM 0 H THR A 23 13.021 2.385 -2.704 1.00 0.00 H new ATOM 0 HA THR A 23 14.014 4.361 -4.611 1.00 0.00 H new ATOM 0 HB THR A 23 15.239 4.005 -2.494 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.545 3.150 -4.910 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.448 1.890 -2.102 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.685 1.646 -2.126 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.668 1.183 -3.536 1.00 0.00 H new ATOM 307 N GLN A 24 13.169 1.751 -5.757 1.00 0.00 N ATOM 308 CA GLN A 24 13.188 0.780 -6.845 1.00 0.00 C ATOM 309 C GLN A 24 11.770 0.419 -7.276 1.00 0.00 C ATOM 310 O GLN A 24 10.802 0.727 -6.581 1.00 0.00 O ATOM 311 CB GLN A 24 13.941 -0.481 -6.418 1.00 0.00 C ATOM 312 CG GLN A 24 15.373 -0.535 -6.924 1.00 0.00 C ATOM 313 CD GLN A 24 15.686 -1.827 -7.654 1.00 0.00 C ATOM 314 OE1 GLN A 24 16.262 -1.815 -8.742 1.00 0.00 O ATOM 315 NE2 GLN A 24 15.307 -2.951 -7.057 1.00 0.00 N ATOM 0 H GLN A 24 12.248 1.910 -5.349 1.00 0.00 H new ATOM 0 HA GLN A 24 13.702 1.232 -7.693 1.00 0.00 H new ATOM 0 HB2 GLN A 24 13.947 -0.540 -5.330 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.403 -1.356 -6.782 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.550 0.308 -7.592 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.056 -0.423 -6.082 1.00 0.00 H new ATOM 0 HE21 GLN A 24 14.832 -2.914 -6.155 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.491 -3.851 -7.500 1.00 0.00 H new ATOM 324 N ARG A 25 11.657 -0.236 -8.427 1.00 0.00 N ATOM 325 CA ARG A 25 10.357 -0.638 -8.952 1.00 0.00 C ATOM 326 C ARG A 25 9.908 -1.960 -8.337 1.00 0.00 C ATOM 327 O ARG A 25 8.713 -2.206 -8.174 1.00 0.00 O ATOM 328 CB ARG A 25 10.416 -0.766 -10.475 1.00 0.00 C ATOM 329 CG ARG A 25 9.048 -0.795 -11.138 1.00 0.00 C ATOM 330 CD ARG A 25 8.314 0.524 -10.956 1.00 0.00 C ATOM 331 NE ARG A 25 7.236 0.688 -11.927 1.00 0.00 N ATOM 332 CZ ARG A 25 6.637 1.849 -12.171 1.00 0.00 C ATOM 333 NH1 ARG A 25 7.010 2.941 -11.519 1.00 0.00 N ATOM 334 NH2 ARG A 25 5.663 1.918 -13.070 1.00 0.00 N ATOM 0 H ARG A 25 12.449 -0.499 -9.013 1.00 0.00 H new ATOM 0 HA ARG A 25 9.632 0.131 -8.687 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.989 0.069 -10.879 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.955 -1.677 -10.734 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.162 -1.006 -12.201 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.454 -1.605 -10.714 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.904 0.575 -9.947 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.020 1.349 -11.055 1.00 0.00 H new ATOM 0 HE ARG A 25 6.926 -0.133 -12.446 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.759 2.892 -10.828 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.548 3.831 -11.708 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.374 1.080 -13.574 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.204 2.809 -13.257 1.00 0.00 H new ATOM 348 N ASN A 26 10.873 -2.808 -7.998 1.00 0.00 N ATOM 349 CA ASN A 26 10.577 -4.105 -7.401 1.00 0.00 C ATOM 350 C ASN A 26 9.933 -3.939 -6.028 1.00 0.00 C ATOM 351 O ASN A 26 8.926 -4.578 -5.722 1.00 0.00 O ATOM 352 CB ASN A 26 11.855 -4.938 -7.280 1.00 0.00 C ATOM 353 CG ASN A 26 12.272 -5.553 -8.602 1.00 0.00 C ATOM 354 OD1 ASN A 26 11.838 -5.115 -9.667 1.00 0.00 O ATOM 355 ND2 ASN A 26 13.120 -6.573 -8.539 1.00 0.00 N ATOM 0 H ASN A 26 11.867 -2.620 -8.127 1.00 0.00 H new ATOM 0 HA ASN A 26 9.873 -4.624 -8.052 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.662 -4.308 -6.905 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.701 -5.730 -6.547 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.437 -7.026 -9.396 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.454 -6.903 -7.634 1.00 0.00 H new ATOM 362 N TYR A 27 10.520 -3.076 -5.207 1.00 0.00 N ATOM 363 CA TYR A 27 10.005 -2.826 -3.866 1.00 0.00 C ATOM 364 C TYR A 27 8.620 -2.188 -3.924 1.00 0.00 C ATOM 365 O TYR A 27 7.819 -2.329 -2.999 1.00 0.00 O ATOM 366 CB TYR A 27 10.963 -1.921 -3.089 1.00 0.00 C ATOM 367 CG TYR A 27 12.324 -2.537 -2.858 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.450 -3.866 -2.473 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.484 -1.789 -3.024 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.692 -4.433 -2.260 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.729 -2.348 -2.814 1.00 0.00 C ATOM 372 CZ TYR A 27 14.828 -3.670 -2.432 1.00 0.00 C ATOM 373 OH TYR A 27 16.068 -4.230 -2.221 1.00 0.00 O ATOM 0 H TYR A 27 11.353 -2.538 -5.446 1.00 0.00 H new ATOM 0 HA TYR A 27 9.923 -3.784 -3.352 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.085 -0.984 -3.632 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.516 -1.675 -2.126 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.562 -4.466 -2.338 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.410 -0.754 -3.322 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.773 -5.468 -1.961 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.621 -1.753 -2.948 1.00 0.00 H new ATOM 0 HH TYR A 27 16.763 -3.559 -2.386 1.00 0.00 H new ATOM 383 N LEU A 28 8.344 -1.487 -5.019 1.00 0.00 N ATOM 384 CA LEU A 28 7.056 -0.828 -5.201 1.00 0.00 C ATOM 385 C LEU A 28 5.985 -1.830 -5.620 1.00 0.00 C ATOM 386 O LEU A 28 4.847 -1.770 -5.154 1.00 0.00 O ATOM 387 CB LEU A 28 7.171 0.280 -6.249 1.00 0.00 C ATOM 388 CG LEU A 28 5.852 0.856 -6.765 1.00 0.00 C ATOM 389 CD1 LEU A 28 4.966 1.282 -5.606 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.112 2.028 -7.700 1.00 0.00 C ATOM 0 H LEU A 28 8.995 -1.361 -5.794 1.00 0.00 H new ATOM 0 HA LEU A 28 6.763 -0.389 -4.247 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.758 1.094 -5.825 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.732 -0.108 -7.099 1.00 0.00 H new ATOM 0 HG LEU A 28 5.332 0.079 -7.325 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.032 1.689 -5.993 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.752 0.419 -4.975 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.478 2.043 -5.018 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.162 2.426 -8.058 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.653 2.808 -7.164 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.707 1.691 -8.549 1.00 0.00 H new ATOM 402 N VAL A 29 6.359 -2.754 -6.500 1.00 0.00 N ATOM 403 CA VAL A 29 5.432 -3.772 -6.980 1.00 0.00 C ATOM 404 C VAL A 29 4.930 -4.642 -5.833 1.00 0.00 C ATOM 405 O VAL A 29 3.725 -4.806 -5.646 1.00 0.00 O ATOM 406 CB VAL A 29 6.087 -4.671 -8.044 1.00 0.00 C ATOM 407 CG1 VAL A 29 5.120 -5.753 -8.499 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.563 -3.839 -9.225 1.00 0.00 C ATOM 0 H VAL A 29 7.297 -2.818 -6.895 1.00 0.00 H new ATOM 0 HA VAL A 29 4.589 -3.246 -7.429 1.00 0.00 H new ATOM 0 HB VAL A 29 6.955 -5.157 -7.598 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.601 -6.378 -9.251 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.834 -6.367 -7.645 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.231 -5.290 -8.927 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.023 -4.491 -9.967 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.714 -3.323 -9.672 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.294 -3.106 -8.883 1.00 0.00 H new ATOM 418 N GLN A 30 5.864 -5.199 -5.068 1.00 0.00 N ATOM 419 CA GLN A 30 5.516 -6.053 -3.939 1.00 0.00 C ATOM 420 C GLN A 30 4.536 -5.351 -3.006 1.00 0.00 C ATOM 421 O GLN A 30 3.702 -5.993 -2.366 1.00 0.00 O ATOM 422 CB GLN A 30 6.775 -6.452 -3.167 1.00 0.00 C ATOM 423 CG GLN A 30 7.596 -7.530 -3.858 1.00 0.00 C ATOM 424 CD GLN A 30 7.335 -8.913 -3.294 1.00 0.00 C ATOM 425 OE1 GLN A 30 7.292 -9.103 -2.078 1.00 0.00 O ATOM 426 NE2 GLN A 30 7.158 -9.889 -4.177 1.00 0.00 N ATOM 0 H GLN A 30 6.866 -5.074 -5.210 1.00 0.00 H new ATOM 0 HA GLN A 30 5.037 -6.951 -4.330 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.398 -5.569 -3.023 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.487 -6.805 -2.177 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.368 -7.527 -4.924 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.656 -7.295 -3.758 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.202 -9.687 -5.176 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.978 -10.840 -3.856 1.00 0.00 H new ATOM 435 N HIS A 31 4.640 -4.028 -2.933 1.00 0.00 N ATOM 436 CA HIS A 31 3.762 -3.237 -2.078 1.00 0.00 C ATOM 437 C HIS A 31 2.456 -2.908 -2.796 1.00 0.00 C ATOM 438 O HIS A 31 1.424 -2.700 -2.160 1.00 0.00 O ATOM 439 CB HIS A 31 4.460 -1.946 -1.648 1.00 0.00 C ATOM 440 CG HIS A 31 3.551 -0.975 -0.960 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.467 -0.865 0.412 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.686 -0.063 -1.462 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.588 0.070 0.724 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.099 0.573 -0.396 1.00 0.00 N ATOM 0 H HIS A 31 5.324 -3.481 -3.456 1.00 0.00 H new ATOM 0 HA HIS A 31 3.530 -3.828 -1.192 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.286 -2.194 -0.981 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.893 -1.467 -2.526 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.493 0.129 -2.507 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.315 0.372 1.724 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.400 1.313 -0.458 1.00 0.00 H new ATOM 452 N GLU A 32 2.512 -2.864 -4.124 1.00 0.00 N ATOM 453 CA GLU A 32 1.333 -2.559 -4.927 1.00 0.00 C ATOM 454 C GLU A 32 0.364 -3.737 -4.940 1.00 0.00 C ATOM 455 O GLU A 32 -0.840 -3.562 -5.126 1.00 0.00 O ATOM 456 CB GLU A 32 1.742 -2.204 -6.358 1.00 0.00 C ATOM 457 CG GLU A 32 2.347 -0.817 -6.492 1.00 0.00 C ATOM 458 CD GLU A 32 1.687 0.005 -7.582 1.00 0.00 C ATOM 459 OE1 GLU A 32 1.314 -0.578 -8.621 1.00 0.00 O ATOM 460 OE2 GLU A 32 1.544 1.231 -7.396 1.00 0.00 O ATOM 0 H GLU A 32 3.359 -3.035 -4.665 1.00 0.00 H new ATOM 0 HA GLU A 32 0.830 -1.703 -4.478 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.462 -2.941 -6.715 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.867 -2.274 -7.005 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.257 -0.292 -5.541 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.412 -0.908 -6.706 1.00 0.00 H new ATOM 467 N ARG A 33 0.899 -4.938 -4.742 1.00 0.00 N ATOM 468 CA ARG A 33 0.083 -6.146 -4.734 1.00 0.00 C ATOM 469 C ARG A 33 -0.544 -6.368 -3.360 1.00 0.00 C ATOM 470 O ARG A 33 -1.674 -6.846 -3.251 1.00 0.00 O ATOM 471 CB ARG A 33 0.927 -7.360 -5.124 1.00 0.00 C ATOM 472 CG ARG A 33 2.143 -7.568 -4.235 1.00 0.00 C ATOM 473 CD ARG A 33 2.884 -8.846 -4.595 1.00 0.00 C ATOM 474 NE ARG A 33 2.197 -10.035 -4.100 1.00 0.00 N ATOM 475 CZ ARG A 33 2.195 -10.406 -2.825 1.00 0.00 C ATOM 476 NH1 ARG A 33 2.840 -9.683 -1.920 1.00 0.00 N ATOM 477 NH2 ARG A 33 1.546 -11.502 -2.452 1.00 0.00 N ATOM 0 H ARG A 33 1.894 -5.100 -4.585 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.717 -6.020 -5.464 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.303 -8.253 -5.086 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.258 -7.246 -6.156 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.816 -6.716 -4.332 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.830 -7.609 -3.192 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.988 -8.912 -5.678 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.891 -8.810 -4.180 1.00 0.00 H new ATOM 0 HE ARG A 33 1.690 -10.613 -4.771 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.339 -8.840 -2.202 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.837 -9.970 -0.941 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.048 -12.061 -3.145 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.545 -11.786 -1.472 1.00 0.00 H new ATOM 491 N THR A 34 0.197 -6.019 -2.313 1.00 0.00 N ATOM 492 CA THR A 34 -0.284 -6.182 -0.948 1.00 0.00 C ATOM 493 C THR A 34 -1.600 -5.443 -0.737 1.00 0.00 C ATOM 494 O THR A 34 -2.382 -5.787 0.151 1.00 0.00 O ATOM 495 CB THR A 34 0.748 -5.672 0.076 1.00 0.00 C ATOM 496 OG1 THR A 34 1.005 -4.280 -0.139 1.00 0.00 O ATOM 497 CG2 THR A 34 2.047 -6.455 -0.029 1.00 0.00 C ATOM 0 H THR A 34 1.133 -5.621 -2.385 1.00 0.00 H new ATOM 0 HA THR A 34 -0.441 -7.250 -0.794 1.00 0.00 H new ATOM 0 HB THR A 34 0.336 -5.815 1.075 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.025 -4.096 -1.101 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.760 -6.077 0.704 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.853 -7.510 0.165 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.461 -6.340 -1.031 1.00 0.00 H new ATOM 505 N HIS A 35 -1.841 -4.426 -1.558 1.00 0.00 N ATOM 506 CA HIS A 35 -3.065 -3.639 -1.462 1.00 0.00 C ATOM 507 C HIS A 35 -4.279 -4.470 -1.867 1.00 0.00 C ATOM 508 O HIS A 35 -4.688 -4.464 -3.028 1.00 0.00 O ATOM 509 CB HIS A 35 -2.967 -2.395 -2.345 1.00 0.00 C ATOM 510 CG HIS A 35 -2.239 -1.257 -1.698 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.796 -0.471 -0.711 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.990 -0.776 -1.900 1.00 0.00 C ATOM 513 CE1 HIS A 35 -1.921 0.445 -0.336 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.817 0.282 -1.042 1.00 0.00 N ATOM 0 H HIS A 35 -1.205 -4.128 -2.297 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.188 -3.330 -0.424 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.461 -2.658 -3.274 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.972 -2.068 -2.611 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.736 -0.580 -0.330 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.264 -1.154 -2.605 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.081 1.199 0.420 1.00 0.00 H new