USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 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 50:sc= 0.389 USER MOD Set 1.2: A 18 CYS SG : rot -30:sc= 0.472 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.422 K(o=1.2,f=-5.2!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.0912 K(o=1.2,f=-3.3) USER MOD Single : A 11 ASN : amide:sc= -0.884 K(o=-0.88,f=-4.3!) USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.00446) 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=-0.00869 K(o=-0.0087,f=-1) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.128 K(o=-0.13,f=-0.68) USER MOD Single : A 34 THR OG1 : rot -22:sc= 0.894 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.465 10.304 -3.803 1.00 0.00 N ATOM 99 CA ASN A 11 11.842 9.447 -4.922 1.00 0.00 C ATOM 100 C ASN A 11 10.735 9.402 -5.970 1.00 0.00 C ATOM 101 O ASN A 11 9.576 9.719 -5.699 1.00 0.00 O ATOM 102 CB ASN A 11 12.148 8.032 -4.426 1.00 0.00 C ATOM 103 CG ASN A 11 13.637 7.778 -4.286 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.411 8.037 -5.208 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.044 7.270 -3.129 1.00 0.00 N ATOM 0 HA ASN A 11 12.737 9.865 -5.383 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.663 7.875 -3.463 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.722 7.307 -5.119 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.034 7.079 -2.976 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.367 7.071 -2.393 1.00 0.00 H new ATOM 112 N PRO A 12 11.097 8.999 -7.197 1.00 0.00 N ATOM 113 CA PRO A 12 10.149 8.901 -8.311 1.00 0.00 C ATOM 114 C PRO A 12 9.151 7.763 -8.125 1.00 0.00 C ATOM 115 O PRO A 12 7.973 7.898 -8.455 1.00 0.00 O ATOM 116 CB PRO A 12 11.049 8.632 -9.520 1.00 0.00 C ATOM 117 CG PRO A 12 12.268 7.992 -8.950 1.00 0.00 C ATOM 118 CD PRO A 12 12.461 8.606 -7.591 1.00 0.00 C ATOM 0 HA PRO A 12 9.540 9.799 -8.408 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.559 7.978 -10.241 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.295 9.556 -10.044 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.143 6.912 -8.876 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.136 8.170 -9.585 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.894 7.895 -6.887 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.131 9.465 -7.630 1.00 0.00 H new ATOM 126 N PHE A 13 9.630 6.643 -7.594 1.00 0.00 N ATOM 127 CA PHE A 13 8.780 5.481 -7.364 1.00 0.00 C ATOM 128 C PHE A 13 7.774 5.755 -6.250 1.00 0.00 C ATOM 129 O PHE A 13 8.089 5.621 -5.067 1.00 0.00 O ATOM 130 CB PHE A 13 9.632 4.261 -7.010 1.00 0.00 C ATOM 131 CG PHE A 13 10.672 3.936 -8.043 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.358 3.146 -9.137 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.965 4.419 -7.919 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.313 2.845 -10.090 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.924 4.122 -8.869 1.00 0.00 C ATOM 136 CZ PHE A 13 12.598 3.333 -9.955 1.00 0.00 C ATOM 0 H PHE A 13 10.603 6.516 -7.315 1.00 0.00 H new ATOM 0 HA PHE A 13 8.230 5.276 -8.283 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.124 4.437 -6.053 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.979 3.398 -6.879 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.355 2.761 -9.247 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.226 5.034 -7.071 1.00 0.00 H new ATOM 0 HE1 PHE A 13 11.055 2.229 -10.939 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.928 4.507 -8.762 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.347 3.098 -10.697 1.00 0.00 H new ATOM 146 N LYS A 14 6.563 6.140 -6.636 1.00 0.00 N ATOM 147 CA LYS A 14 5.509 6.432 -5.671 1.00 0.00 C ATOM 148 C LYS A 14 4.324 5.489 -5.857 1.00 0.00 C ATOM 149 O LYS A 14 3.983 5.119 -6.980 1.00 0.00 O ATOM 150 CB LYS A 14 5.046 7.884 -5.815 1.00 0.00 C ATOM 151 CG LYS A 14 4.831 8.588 -4.486 1.00 0.00 C ATOM 152 CD LYS A 14 3.354 8.696 -4.146 1.00 0.00 C ATOM 153 CE LYS A 14 3.029 10.030 -3.492 1.00 0.00 C ATOM 154 NZ LYS A 14 3.009 11.142 -4.483 1.00 0.00 N ATOM 0 H LYS A 14 6.286 6.257 -7.611 1.00 0.00 H new ATOM 0 HA LYS A 14 5.915 6.283 -4.671 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.786 8.437 -6.394 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.116 7.905 -6.383 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.348 8.043 -3.696 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.270 9.585 -4.526 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.761 8.580 -5.053 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.073 7.883 -3.476 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.059 9.966 -2.998 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.767 10.245 -2.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.158 12.047 -3.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.766 10.998 -5.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.089 11.158 -4.968 1.00 0.00 H new ATOM 168 N CYS A 15 3.700 5.105 -4.748 1.00 0.00 N ATOM 169 CA CYS A 15 2.553 4.206 -4.788 1.00 0.00 C ATOM 170 C CYS A 15 1.299 4.945 -5.248 1.00 0.00 C ATOM 171 O CYS A 15 1.114 6.123 -4.945 1.00 0.00 O ATOM 172 CB CYS A 15 2.317 3.586 -3.410 1.00 0.00 C ATOM 173 SG CYS A 15 0.940 2.394 -3.357 1.00 0.00 S ATOM 0 H CYS A 15 3.970 5.403 -3.810 1.00 0.00 H new ATOM 0 HA CYS A 15 2.769 3.413 -5.504 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.230 3.085 -3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.121 4.383 -2.693 1.00 0.00 H new ATOM 0 HG CYS A 15 1.072 1.535 -4.324 1.00 0.00 H new ATOM 178 N SER A 16 0.441 4.242 -5.982 1.00 0.00 N ATOM 179 CA SER A 16 -0.793 4.831 -6.486 1.00 0.00 C ATOM 180 C SER A 16 -1.870 4.846 -5.406 1.00 0.00 C ATOM 181 O SER A 16 -2.505 5.871 -5.158 1.00 0.00 O ATOM 182 CB SER A 16 -1.291 4.056 -7.708 1.00 0.00 C ATOM 183 OG SER A 16 -1.903 4.922 -8.647 1.00 0.00 O ATOM 0 H SER A 16 0.579 3.265 -6.240 1.00 0.00 H new ATOM 0 HA SER A 16 -0.582 5.860 -6.778 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.456 3.537 -8.178 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.004 3.294 -7.393 1.00 0.00 H new ATOM 0 HG SER A 16 -2.211 4.403 -9.419 1.00 0.00 H new ATOM 189 N LYS A 17 -2.071 3.700 -4.764 1.00 0.00 N ATOM 190 CA LYS A 17 -3.069 3.578 -3.708 1.00 0.00 C ATOM 191 C LYS A 17 -2.820 4.599 -2.603 1.00 0.00 C ATOM 192 O LYS A 17 -3.606 5.527 -2.413 1.00 0.00 O ATOM 193 CB LYS A 17 -3.052 2.164 -3.123 1.00 0.00 C ATOM 194 CG LYS A 17 -3.212 1.072 -4.167 1.00 0.00 C ATOM 195 CD LYS A 17 -4.526 0.328 -3.999 1.00 0.00 C ATOM 196 CE LYS A 17 -4.683 -0.769 -5.041 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.067 -1.316 -5.066 1.00 0.00 N ATOM 0 H LYS A 17 -1.555 2.841 -4.957 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.049 3.773 -4.144 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.113 2.011 -2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.853 2.074 -2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.166 1.511 -5.164 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.382 0.369 -4.090 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.574 -0.107 -3.001 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.356 1.030 -4.080 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.431 -0.374 -6.025 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.978 -1.573 -4.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.133 -2.061 -5.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.299 -1.716 -4.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.737 -0.554 -5.292 1.00 0.00 H new ATOM 211 N CYS A 18 -1.720 4.424 -1.878 1.00 0.00 N ATOM 212 CA CYS A 18 -1.366 5.331 -0.793 1.00 0.00 C ATOM 213 C CYS A 18 -0.261 6.290 -1.225 1.00 0.00 C ATOM 214 O CYS A 18 0.110 6.339 -2.397 1.00 0.00 O ATOM 215 CB CYS A 18 -0.917 4.538 0.436 1.00 0.00 C ATOM 216 SG CYS A 18 0.581 3.537 0.168 1.00 0.00 S ATOM 0 H CYS A 18 -1.058 3.662 -2.023 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.250 5.915 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.735 5.232 1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.729 3.881 0.748 1.00 0.00 H new ATOM 0 HG CYS A 18 0.642 3.172 -1.078 1.00 0.00 H new ATOM 221 N ASP A 19 0.260 7.051 -0.269 1.00 0.00 N ATOM 222 CA ASP A 19 1.324 8.009 -0.548 1.00 0.00 C ATOM 223 C ASP A 19 2.679 7.457 -0.118 1.00 0.00 C ATOM 224 O ASP A 19 3.417 8.105 0.625 1.00 0.00 O ATOM 225 CB ASP A 19 1.048 9.333 0.166 1.00 0.00 C ATOM 226 CG ASP A 19 1.664 10.517 -0.553 1.00 0.00 C ATOM 227 OD1 ASP A 19 2.890 10.717 -0.424 1.00 0.00 O ATOM 228 OD2 ASP A 19 0.920 11.246 -1.242 1.00 0.00 O ATOM 0 H ASP A 19 -0.037 7.023 0.706 1.00 0.00 H new ATOM 0 HA ASP A 19 1.348 8.184 -1.624 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.029 9.481 0.247 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.441 9.284 1.182 1.00 0.00 H new ATOM 233 N ARG A 20 3.000 6.256 -0.588 1.00 0.00 N ATOM 234 CA ARG A 20 4.265 5.616 -0.250 1.00 0.00 C ATOM 235 C ARG A 20 5.298 5.837 -1.351 1.00 0.00 C ATOM 236 O ARG A 20 4.948 6.110 -2.499 1.00 0.00 O ATOM 237 CB ARG A 20 4.059 4.117 -0.024 1.00 0.00 C ATOM 238 CG ARG A 20 3.735 3.757 1.417 1.00 0.00 C ATOM 239 CD ARG A 20 4.977 3.313 2.173 1.00 0.00 C ATOM 240 NE ARG A 20 4.871 3.581 3.605 1.00 0.00 N ATOM 241 CZ ARG A 20 5.724 3.106 4.507 1.00 0.00 C ATOM 242 NH1 ARG A 20 6.739 2.344 4.126 1.00 0.00 N ATOM 243 NH2 ARG A 20 5.561 3.394 5.792 1.00 0.00 N ATOM 0 H ARG A 20 2.401 5.707 -1.204 1.00 0.00 H new ATOM 0 HA ARG A 20 4.637 6.068 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.251 3.769 -0.667 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.960 3.585 -0.329 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.292 4.618 1.917 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.992 2.960 1.436 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.136 2.246 2.015 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.849 3.828 1.771 1.00 0.00 H new ATOM 0 HE ARG A 20 4.100 4.165 3.931 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.867 2.121 3.139 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.392 1.981 4.820 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.781 3.980 6.088 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.216 3.029 6.484 1.00 0.00 H new ATOM 257 N VAL A 21 6.573 5.718 -0.992 1.00 0.00 N ATOM 258 CA VAL A 21 7.657 5.905 -1.949 1.00 0.00 C ATOM 259 C VAL A 21 8.725 4.829 -1.786 1.00 0.00 C ATOM 260 O VAL A 21 8.884 4.255 -0.709 1.00 0.00 O ATOM 261 CB VAL A 21 8.312 7.290 -1.792 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.144 7.630 -3.019 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.253 8.355 -1.545 1.00 0.00 C ATOM 0 H VAL A 21 6.880 5.493 -0.046 1.00 0.00 H new ATOM 0 HA VAL A 21 7.218 5.830 -2.944 1.00 0.00 H new ATOM 0 HB VAL A 21 8.976 7.262 -0.928 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.599 8.612 -2.890 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.926 6.882 -3.147 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.504 7.640 -3.901 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.733 9.327 -1.436 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.562 8.384 -2.388 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.704 8.118 -0.634 1.00 0.00 H new ATOM 273 N PHE A 22 9.455 4.561 -2.864 1.00 0.00 N ATOM 274 CA PHE A 22 10.509 3.553 -2.841 1.00 0.00 C ATOM 275 C PHE A 22 11.687 3.978 -3.712 1.00 0.00 C ATOM 276 O PHE A 22 11.695 5.074 -4.275 1.00 0.00 O ATOM 277 CB PHE A 22 9.965 2.206 -3.322 1.00 0.00 C ATOM 278 CG PHE A 22 8.798 1.709 -2.517 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.514 2.154 -2.788 1.00 0.00 C ATOM 280 CD2 PHE A 22 8.985 0.797 -1.491 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.438 1.699 -2.050 1.00 0.00 C ATOM 282 CE2 PHE A 22 7.912 0.338 -0.750 1.00 0.00 C ATOM 283 CZ PHE A 22 6.637 0.790 -1.029 1.00 0.00 C ATOM 0 H PHE A 22 9.336 5.027 -3.763 1.00 0.00 H new ATOM 0 HA PHE A 22 10.858 3.451 -1.813 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.664 2.296 -4.366 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.764 1.466 -3.284 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.352 2.865 -3.585 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.980 0.441 -1.268 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.442 2.054 -2.271 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.071 -0.374 0.047 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.798 0.434 -0.450 1.00 0.00 H new ATOM 293 N THR A 23 12.683 3.104 -3.818 1.00 0.00 N ATOM 294 CA THR A 23 13.868 3.389 -4.618 1.00 0.00 C ATOM 295 C THR A 23 13.934 2.484 -5.843 1.00 0.00 C ATOM 296 O THR A 23 14.598 2.806 -6.828 1.00 0.00 O ATOM 297 CB THR A 23 15.157 3.213 -3.794 1.00 0.00 C ATOM 298 OG1 THR A 23 16.303 3.441 -4.623 1.00 0.00 O ATOM 299 CG2 THR A 23 15.229 1.818 -3.192 1.00 0.00 C ATOM 0 H THR A 23 12.693 2.193 -3.360 1.00 0.00 H new ATOM 0 HA THR A 23 13.790 4.427 -4.940 1.00 0.00 H new ATOM 0 HB THR A 23 15.145 3.941 -2.982 1.00 0.00 H new ATOM 0 HG1 THR A 23 17.119 3.329 -4.092 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.148 1.718 -2.615 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.371 1.659 -2.539 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.220 1.076 -3.991 1.00 0.00 H new ATOM 307 N GLN A 24 13.241 1.351 -5.775 1.00 0.00 N ATOM 308 CA GLN A 24 13.223 0.400 -6.880 1.00 0.00 C ATOM 309 C GLN A 24 11.794 -0.014 -7.218 1.00 0.00 C ATOM 310 O GLN A 24 10.885 0.135 -6.401 1.00 0.00 O ATOM 311 CB GLN A 24 14.055 -0.835 -6.532 1.00 0.00 C ATOM 312 CG GLN A 24 15.497 -0.751 -7.008 1.00 0.00 C ATOM 313 CD GLN A 24 15.736 -1.532 -8.285 1.00 0.00 C ATOM 314 OE1 GLN A 24 14.835 -1.684 -9.111 1.00 0.00 O ATOM 315 NE2 GLN A 24 16.954 -2.033 -8.454 1.00 0.00 N ATOM 0 H GLN A 24 12.685 1.070 -4.967 1.00 0.00 H new ATOM 0 HA GLN A 24 13.657 0.887 -7.753 1.00 0.00 H new ATOM 0 HB2 GLN A 24 14.045 -0.977 -5.451 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.586 -1.715 -6.973 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.762 0.294 -7.171 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.156 -1.129 -6.227 1.00 0.00 H new ATOM 0 HE21 GLN A 24 17.670 -1.883 -7.744 1.00 0.00 H new ATOM 0 HE22 GLN A 24 17.173 -2.568 -9.294 1.00 0.00 H new ATOM 324 N ARG A 25 11.604 -0.533 -8.426 1.00 0.00 N ATOM 325 CA ARG A 25 10.286 -0.967 -8.873 1.00 0.00 C ATOM 326 C ARG A 25 9.914 -2.308 -8.246 1.00 0.00 C ATOM 327 O ARG A 25 8.766 -2.526 -7.860 1.00 0.00 O ATOM 328 CB ARG A 25 10.251 -1.078 -10.398 1.00 0.00 C ATOM 329 CG ARG A 25 8.851 -0.992 -10.983 1.00 0.00 C ATOM 330 CD ARG A 25 8.408 0.452 -11.158 1.00 0.00 C ATOM 331 NE ARG A 25 7.156 0.554 -11.904 1.00 0.00 N ATOM 332 CZ ARG A 25 6.595 1.709 -12.244 1.00 0.00 C ATOM 333 NH1 ARG A 25 7.172 2.854 -11.907 1.00 0.00 N ATOM 334 NH2 ARG A 25 5.455 1.720 -12.923 1.00 0.00 N ATOM 0 H ARG A 25 12.346 -0.663 -9.113 1.00 0.00 H new ATOM 0 HA ARG A 25 9.558 -0.221 -8.554 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.864 -0.284 -10.826 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.702 -2.025 -10.695 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.826 -1.501 -11.947 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.150 -1.512 -10.330 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.285 0.915 -10.179 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.187 1.010 -11.679 1.00 0.00 H new ATOM 0 HE ARG A 25 6.687 -0.309 -12.179 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.049 2.849 -11.386 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.739 3.740 -12.169 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.009 0.841 -13.184 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.025 2.608 -13.184 1.00 0.00 H new ATOM 348 N ASN A 26 10.892 -3.202 -8.149 1.00 0.00 N ATOM 349 CA ASN A 26 10.668 -4.521 -7.571 1.00 0.00 C ATOM 350 C ASN A 26 10.103 -4.407 -6.158 1.00 0.00 C ATOM 351 O ASN A 26 9.310 -5.244 -5.725 1.00 0.00 O ATOM 352 CB ASN A 26 11.972 -5.320 -7.547 1.00 0.00 C ATOM 353 CG ASN A 26 12.334 -5.876 -8.911 1.00 0.00 C ATOM 354 OD1 ASN A 26 12.333 -5.154 -9.908 1.00 0.00 O ATOM 355 ND2 ASN A 26 12.646 -7.166 -8.961 1.00 0.00 N ATOM 0 H ASN A 26 11.848 -3.037 -8.464 1.00 0.00 H new ATOM 0 HA ASN A 26 9.942 -5.043 -8.194 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.780 -4.681 -7.192 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.879 -6.141 -6.836 1.00 0.00 H new ATOM 0 HD21 ASN A 26 12.898 -7.596 -9.851 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.634 -7.727 -8.109 1.00 0.00 H new ATOM 362 N TYR A 27 10.517 -3.366 -5.444 1.00 0.00 N ATOM 363 CA TYR A 27 10.055 -3.142 -4.079 1.00 0.00 C ATOM 364 C TYR A 27 8.675 -2.491 -4.071 1.00 0.00 C ATOM 365 O TYR A 27 7.812 -2.847 -3.268 1.00 0.00 O ATOM 366 CB TYR A 27 11.050 -2.264 -3.319 1.00 0.00 C ATOM 367 CG TYR A 27 12.386 -2.931 -3.080 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.461 -4.263 -2.693 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.574 -2.228 -3.243 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.679 -4.875 -2.473 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.797 -2.833 -3.027 1.00 0.00 C ATOM 372 CZ TYR A 27 14.844 -4.156 -2.641 1.00 0.00 C ATOM 373 OH TYR A 27 16.060 -4.763 -2.425 1.00 0.00 O ATOM 0 H TYR A 27 11.172 -2.664 -5.788 1.00 0.00 H new ATOM 0 HA TYR A 27 9.983 -4.110 -3.583 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.209 -1.342 -3.878 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.616 -1.985 -2.359 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.551 -4.830 -2.562 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.540 -1.191 -3.544 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.719 -5.911 -2.171 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.711 -2.273 -3.160 1.00 0.00 H new ATOM 0 HH TYR A 27 16.781 -4.119 -2.588 1.00 0.00 H new ATOM 383 N LEU A 28 8.475 -1.535 -4.972 1.00 0.00 N ATOM 384 CA LEU A 28 7.200 -0.832 -5.071 1.00 0.00 C ATOM 385 C LEU A 28 6.084 -1.785 -5.488 1.00 0.00 C ATOM 386 O LEU A 28 4.985 -1.752 -4.933 1.00 0.00 O ATOM 387 CB LEU A 28 7.306 0.318 -6.073 1.00 0.00 C ATOM 388 CG LEU A 28 5.981 0.893 -6.578 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.080 1.261 -5.410 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.229 2.104 -7.465 1.00 0.00 C ATOM 0 H LEU A 28 9.179 -1.229 -5.644 1.00 0.00 H new ATOM 0 HA LEU A 28 6.958 -0.428 -4.088 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.876 1.124 -5.612 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.880 -0.027 -6.933 1.00 0.00 H new ATOM 0 HG LEU A 28 5.478 0.130 -7.172 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.142 1.668 -5.788 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.875 0.372 -4.814 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.576 2.007 -4.789 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.276 2.500 -7.815 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.753 2.871 -6.895 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.836 1.810 -8.321 1.00 0.00 H new ATOM 402 N VAL A 29 6.374 -2.635 -6.467 1.00 0.00 N ATOM 403 CA VAL A 29 5.397 -3.600 -6.957 1.00 0.00 C ATOM 404 C VAL A 29 4.890 -4.490 -5.828 1.00 0.00 C ATOM 405 O VAL A 29 3.683 -4.628 -5.628 1.00 0.00 O ATOM 406 CB VAL A 29 5.991 -4.486 -8.067 1.00 0.00 C ATOM 407 CG1 VAL A 29 4.971 -5.515 -8.532 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.467 -3.632 -9.233 1.00 0.00 C ATOM 0 H VAL A 29 7.278 -2.675 -6.937 1.00 0.00 H new ATOM 0 HA VAL A 29 4.565 -3.027 -7.366 1.00 0.00 H new ATOM 0 HB VAL A 29 6.851 -5.019 -7.661 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.409 -6.132 -9.317 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.683 -6.147 -7.692 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.090 -5.004 -8.921 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.884 -4.275 -10.008 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.626 -3.071 -9.640 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.233 -2.938 -8.887 1.00 0.00 H new ATOM 418 N GLN A 30 5.820 -5.090 -5.092 1.00 0.00 N ATOM 419 CA GLN A 30 5.466 -5.968 -3.982 1.00 0.00 C ATOM 420 C GLN A 30 4.524 -5.264 -3.011 1.00 0.00 C ATOM 421 O GLN A 30 3.715 -5.906 -2.340 1.00 0.00 O ATOM 422 CB GLN A 30 6.726 -6.427 -3.247 1.00 0.00 C ATOM 423 CG GLN A 30 7.647 -7.287 -4.096 1.00 0.00 C ATOM 424 CD GLN A 30 7.839 -8.678 -3.524 1.00 0.00 C ATOM 425 OE1 GLN A 30 6.928 -9.243 -2.918 1.00 0.00 O ATOM 426 NE2 GLN A 30 9.028 -9.238 -3.714 1.00 0.00 N ATOM 0 H GLN A 30 6.823 -4.985 -5.244 1.00 0.00 H new ATOM 0 HA GLN A 30 4.953 -6.840 -4.389 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.276 -5.551 -2.903 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.434 -6.988 -2.359 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.238 -7.366 -5.103 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.617 -6.797 -4.183 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.754 -8.733 -4.222 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.215 -10.173 -3.352 1.00 0.00 H new ATOM 435 N HIS A 31 4.633 -3.941 -2.941 1.00 0.00 N ATOM 436 CA HIS A 31 3.790 -3.151 -2.052 1.00 0.00 C ATOM 437 C HIS A 31 2.444 -2.850 -2.704 1.00 0.00 C ATOM 438 O HIS A 31 1.433 -2.697 -2.020 1.00 0.00 O ATOM 439 CB HIS A 31 4.492 -1.845 -1.677 1.00 0.00 C ATOM 440 CG HIS A 31 3.611 -0.881 -0.943 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.530 -0.833 0.432 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.772 0.077 -1.402 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.677 0.111 0.788 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.203 0.679 -0.306 1.00 0.00 N ATOM 0 H HIS A 31 5.297 -3.394 -3.489 1.00 0.00 H new ATOM 0 HA HIS A 31 3.613 -3.733 -1.147 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.361 -2.073 -1.059 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.862 -1.368 -2.584 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.585 0.322 -2.437 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.412 0.374 1.802 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.525 1.441 -0.333 1.00 0.00 H new ATOM 452 N GLU A 32 2.440 -2.765 -4.031 1.00 0.00 N ATOM 453 CA GLU A 32 1.219 -2.481 -4.774 1.00 0.00 C ATOM 454 C GLU A 32 0.315 -3.709 -4.826 1.00 0.00 C ATOM 455 O GLU A 32 -0.904 -3.591 -4.952 1.00 0.00 O ATOM 456 CB GLU A 32 1.555 -2.021 -6.194 1.00 0.00 C ATOM 457 CG GLU A 32 2.234 -0.663 -6.250 1.00 0.00 C ATOM 458 CD GLU A 32 1.726 0.198 -7.390 1.00 0.00 C ATOM 459 OE1 GLU A 32 1.720 -0.288 -8.541 1.00 0.00 O ATOM 460 OE2 GLU A 32 1.336 1.355 -7.133 1.00 0.00 O ATOM 0 H GLU A 32 3.269 -2.889 -4.613 1.00 0.00 H new ATOM 0 HA GLU A 32 0.688 -1.682 -4.257 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.203 -2.761 -6.663 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.637 -1.983 -6.781 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.073 -0.142 -5.306 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.310 -0.803 -6.357 1.00 0.00 H new ATOM 467 N ARG A 33 0.922 -4.888 -4.729 1.00 0.00 N ATOM 468 CA ARG A 33 0.173 -6.138 -4.766 1.00 0.00 C ATOM 469 C ARG A 33 -0.439 -6.446 -3.403 1.00 0.00 C ATOM 470 O ARG A 33 -1.496 -7.072 -3.312 1.00 0.00 O ATOM 471 CB ARG A 33 1.083 -7.289 -5.200 1.00 0.00 C ATOM 472 CG ARG A 33 2.268 -7.511 -4.274 1.00 0.00 C ATOM 473 CD ARG A 33 2.976 -8.822 -4.581 1.00 0.00 C ATOM 474 NE ARG A 33 2.313 -9.962 -3.955 1.00 0.00 N ATOM 475 CZ ARG A 33 2.862 -11.168 -3.856 1.00 0.00 C ATOM 476 NH1 ARG A 33 4.076 -11.389 -4.340 1.00 0.00 N ATOM 477 NH2 ARG A 33 2.195 -12.156 -3.273 1.00 0.00 N ATOM 0 H ARG A 33 1.930 -5.003 -4.624 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.634 -6.028 -5.491 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.496 -8.206 -5.251 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.451 -7.090 -6.206 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.971 -6.684 -4.376 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.927 -7.514 -3.239 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.011 -8.971 -5.660 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.008 -8.767 -4.233 1.00 0.00 H new ATOM 0 HE ARG A 33 1.377 -9.825 -3.573 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.591 -10.632 -4.790 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.495 -12.316 -4.263 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.260 -11.990 -2.900 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.617 -13.081 -3.197 1.00 0.00 H new ATOM 491 N THR A 34 0.232 -6.002 -2.344 1.00 0.00 N ATOM 492 CA THR A 34 -0.245 -6.231 -0.986 1.00 0.00 C ATOM 493 C THR A 34 -1.535 -5.464 -0.720 1.00 0.00 C ATOM 494 O THR A 34 -2.331 -5.847 0.138 1.00 0.00 O ATOM 495 CB THR A 34 0.810 -5.818 0.057 1.00 0.00 C ATOM 496 OG1 THR A 34 1.146 -4.436 -0.108 1.00 0.00 O ATOM 497 CG2 THR A 34 2.064 -6.669 -0.075 1.00 0.00 C ATOM 0 H THR A 34 1.107 -5.482 -2.401 1.00 0.00 H new ATOM 0 HA THR A 34 -0.436 -7.300 -0.894 1.00 0.00 H new ATOM 0 HB THR A 34 0.388 -5.973 1.050 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.931 -4.154 -1.021 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.795 -6.359 0.672 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.810 -7.718 0.079 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.487 -6.541 -1.071 1.00 0.00 H new ATOM 505 N HIS A 35 -1.736 -4.378 -1.460 1.00 0.00 N ATOM 506 CA HIS A 35 -2.932 -3.557 -1.304 1.00 0.00 C ATOM 507 C HIS A 35 -4.186 -4.352 -1.656 1.00 0.00 C ATOM 508 O HIS A 35 -4.575 -4.431 -2.820 1.00 0.00 O ATOM 509 CB HIS A 35 -2.839 -2.311 -2.184 1.00 0.00 C ATOM 510 CG HIS A 35 -2.144 -1.161 -1.523 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.731 -0.389 -0.544 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.902 -0.654 -1.705 1.00 0.00 C ATOM 513 CE1 HIS A 35 -1.882 0.544 -0.153 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.764 0.405 -0.842 1.00 0.00 N ATOM 0 H HIS A 35 -1.087 -4.046 -2.173 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.999 -3.250 -0.260 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.311 -2.564 -3.103 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.845 -2.002 -2.469 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.674 -0.518 -0.178 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.158 -1.015 -2.400 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.070 1.293 0.602 1.00 0.00 H new