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= 0.352 USER MOD Set 1.2: A 18 CYS SG : rot -29:sc= 0.425 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.497 K(o=1.2,f=-4.6!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.0252 K(o=1.2,f=-2.9) USER MOD Single : A 11 ASN : amide:sc= -0.856 K(o=-0.86,f=-4.2!) 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= -0.0157 X(o=-0.016,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc=-0.00606 X(o=-0.0061,f=0) USER MOD Single : A 34 THR OG1 : rot -29:sc= 0.897 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.455 10.300 -3.737 1.00 0.00 N ATOM 99 CA ASN A 11 11.841 9.453 -4.859 1.00 0.00 C ATOM 100 C ASN A 11 10.740 9.413 -5.914 1.00 0.00 C ATOM 101 O ASN A 11 9.579 9.725 -5.648 1.00 0.00 O ATOM 102 CB ASN A 11 12.149 8.035 -4.372 1.00 0.00 C ATOM 103 CG ASN A 11 13.637 7.786 -4.221 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.417 8.040 -5.139 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.038 7.285 -3.058 1.00 0.00 N ATOM 0 HA ASN A 11 12.737 9.877 -5.311 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.656 7.868 -3.414 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.732 7.314 -5.075 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.027 7.096 -2.898 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.356 7.090 -2.325 1.00 0.00 H new ATOM 112 N PRO A 12 11.112 9.020 -7.142 1.00 0.00 N ATOM 113 CA PRO A 12 10.170 8.928 -8.262 1.00 0.00 C ATOM 114 C PRO A 12 9.175 7.786 -8.091 1.00 0.00 C ATOM 115 O PRO A 12 7.998 7.919 -8.430 1.00 0.00 O ATOM 116 CB PRO A 12 11.078 8.670 -9.467 1.00 0.00 C ATOM 117 CG PRO A 12 12.295 8.029 -8.895 1.00 0.00 C ATOM 118 CD PRO A 12 12.478 8.634 -7.531 1.00 0.00 C ATOM 0 HA PRO A 12 9.558 9.825 -8.355 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.594 8.020 -10.195 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.325 9.598 -9.983 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.173 6.948 -8.829 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.166 8.214 -9.524 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.909 7.920 -6.829 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.146 9.495 -7.560 1.00 0.00 H new ATOM 126 N PHE A 13 9.653 6.665 -7.562 1.00 0.00 N ATOM 127 CA PHE A 13 8.804 5.499 -7.346 1.00 0.00 C ATOM 128 C PHE A 13 7.789 5.763 -6.238 1.00 0.00 C ATOM 129 O PHE A 13 8.093 5.616 -5.054 1.00 0.00 O ATOM 130 CB PHE A 13 9.657 4.279 -6.992 1.00 0.00 C ATOM 131 CG PHE A 13 10.707 3.963 -8.018 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.414 3.151 -9.102 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.988 4.478 -7.899 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.378 2.859 -10.048 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.956 4.190 -8.843 1.00 0.00 C ATOM 136 CZ PHE A 13 12.651 3.378 -9.918 1.00 0.00 C ATOM 0 H PHE A 13 10.624 6.539 -7.275 1.00 0.00 H new ATOM 0 HA PHE A 13 8.262 5.299 -8.270 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.140 4.450 -6.030 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.006 3.413 -6.872 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.420 2.741 -9.209 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.233 5.112 -7.059 1.00 0.00 H new ATOM 0 HE1 PHE A 13 11.136 2.225 -10.888 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.950 4.600 -8.740 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.406 3.150 -10.655 1.00 0.00 H new ATOM 146 N LYS A 14 6.581 6.154 -6.631 1.00 0.00 N ATOM 147 CA LYS A 14 5.520 6.439 -5.673 1.00 0.00 C ATOM 148 C LYS A 14 4.340 5.493 -5.872 1.00 0.00 C ATOM 149 O LYS A 14 4.018 5.113 -6.998 1.00 0.00 O ATOM 150 CB LYS A 14 5.053 7.890 -5.814 1.00 0.00 C ATOM 151 CG LYS A 14 4.826 8.587 -4.484 1.00 0.00 C ATOM 152 CD LYS A 14 3.346 8.704 -4.161 1.00 0.00 C ATOM 153 CE LYS A 14 2.838 10.121 -4.376 1.00 0.00 C ATOM 154 NZ LYS A 14 2.387 10.342 -5.778 1.00 0.00 N ATOM 0 H LYS A 14 6.313 6.281 -7.607 1.00 0.00 H new ATOM 0 HA LYS A 14 5.920 6.288 -4.670 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.795 8.448 -6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.127 7.911 -6.388 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.330 8.033 -3.692 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.273 9.581 -4.512 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.780 8.015 -4.788 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.174 8.408 -3.126 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.011 10.318 -3.693 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.628 10.831 -4.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.048 11.320 -5.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.182 10.179 -6.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.615 9.682 -6.003 1.00 0.00 H new ATOM 168 N CYS A 15 3.697 5.117 -4.771 1.00 0.00 N ATOM 169 CA CYS A 15 2.552 4.216 -4.824 1.00 0.00 C ATOM 170 C CYS A 15 1.299 4.955 -5.285 1.00 0.00 C ATOM 171 O CYS A 15 1.108 6.130 -4.971 1.00 0.00 O ATOM 172 CB CYS A 15 2.309 3.585 -3.451 1.00 0.00 C ATOM 173 SG CYS A 15 0.931 2.395 -3.413 1.00 0.00 S ATOM 0 H CYS A 15 3.950 5.423 -3.831 1.00 0.00 H new ATOM 0 HA CYS A 15 2.774 3.429 -5.544 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.220 3.080 -3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.111 4.377 -2.729 1.00 0.00 H new ATOM 0 HG CYS A 15 1.331 1.253 -3.888 1.00 0.00 H new ATOM 178 N SER A 16 0.448 4.258 -6.031 1.00 0.00 N ATOM 179 CA SER A 16 -0.785 4.848 -6.538 1.00 0.00 C ATOM 180 C SER A 16 -1.867 4.854 -5.463 1.00 0.00 C ATOM 181 O SER A 16 -2.503 5.878 -5.211 1.00 0.00 O ATOM 182 CB SER A 16 -1.275 4.080 -7.767 1.00 0.00 C ATOM 183 OG SER A 16 -1.789 4.963 -8.749 1.00 0.00 O ATOM 0 H SER A 16 0.590 3.284 -6.298 1.00 0.00 H new ATOM 0 HA SER A 16 -0.575 5.879 -6.823 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.454 3.500 -8.189 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.048 3.370 -7.472 1.00 0.00 H new ATOM 0 HG SER A 16 -2.094 4.448 -9.525 1.00 0.00 H new ATOM 189 N LYS A 17 -2.071 3.703 -4.831 1.00 0.00 N ATOM 190 CA LYS A 17 -3.074 3.573 -3.782 1.00 0.00 C ATOM 191 C LYS A 17 -2.835 4.591 -2.671 1.00 0.00 C ATOM 192 O LYS A 17 -3.625 5.517 -2.482 1.00 0.00 O ATOM 193 CB LYS A 17 -3.056 2.157 -3.202 1.00 0.00 C ATOM 194 CG LYS A 17 -3.217 1.069 -4.250 1.00 0.00 C ATOM 195 CD LYS A 17 -4.549 0.351 -4.107 1.00 0.00 C ATOM 196 CE LYS A 17 -4.699 -0.755 -5.140 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.107 -1.229 -5.245 1.00 0.00 N ATOM 0 H LYS A 17 -1.554 2.846 -5.028 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.052 3.766 -4.224 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.117 2.003 -2.671 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.856 2.064 -2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.144 1.507 -5.245 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.403 0.350 -4.158 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.630 -0.072 -3.106 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.363 1.067 -4.218 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.365 -0.392 -6.112 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.053 -1.591 -4.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.167 -1.982 -5.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.418 -1.599 -4.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.720 -0.437 -5.525 1.00 0.00 H new ATOM 211 N CYS A 18 -1.740 4.415 -1.939 1.00 0.00 N ATOM 212 CA CYS A 18 -1.396 5.318 -0.848 1.00 0.00 C ATOM 213 C CYS A 18 -0.285 6.278 -1.265 1.00 0.00 C ATOM 214 O CYS A 18 0.096 6.331 -2.435 1.00 0.00 O ATOM 215 CB CYS A 18 -0.960 4.521 0.384 1.00 0.00 C ATOM 216 SG CYS A 18 0.546 3.529 0.132 1.00 0.00 S ATOM 0 H CYS A 18 -1.075 3.655 -2.082 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.283 5.902 -0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.793 5.212 1.210 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.773 3.859 0.682 1.00 0.00 H new ATOM 0 HG CYS A 18 0.633 3.183 -1.118 1.00 0.00 H new ATOM 221 N ASP A 19 0.231 7.032 -0.301 1.00 0.00 N ATOM 222 CA ASP A 19 1.299 7.988 -0.568 1.00 0.00 C ATOM 223 C ASP A 19 2.650 7.431 -0.128 1.00 0.00 C ATOM 224 O ASP A 19 3.378 8.070 0.632 1.00 0.00 O ATOM 225 CB ASP A 19 1.020 9.310 0.150 1.00 0.00 C ATOM 226 CG ASP A 19 1.684 10.490 -0.532 1.00 0.00 C ATOM 227 OD1 ASP A 19 2.689 10.278 -1.242 1.00 0.00 O ATOM 228 OD2 ASP A 19 1.197 11.627 -0.356 1.00 0.00 O ATOM 0 H ASP A 19 -0.073 7.000 0.672 1.00 0.00 H new ATOM 0 HA ASP A 19 1.333 8.167 -1.643 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.056 9.477 0.192 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.373 9.243 1.179 1.00 0.00 H new ATOM 233 N ARG A 20 2.976 6.237 -0.609 1.00 0.00 N ATOM 234 CA ARG A 20 4.238 5.593 -0.264 1.00 0.00 C ATOM 235 C ARG A 20 5.280 5.817 -1.356 1.00 0.00 C ATOM 236 O ARG A 20 4.939 6.090 -2.507 1.00 0.00 O ATOM 237 CB ARG A 20 4.027 4.093 -0.046 1.00 0.00 C ATOM 238 CG ARG A 20 3.698 3.727 1.392 1.00 0.00 C ATOM 239 CD ARG A 20 4.936 3.272 2.148 1.00 0.00 C ATOM 240 NE ARG A 20 4.739 3.311 3.595 1.00 0.00 N ATOM 241 CZ ARG A 20 5.605 2.809 4.468 1.00 0.00 C ATOM 242 NH1 ARG A 20 6.721 2.234 4.044 1.00 0.00 N ATOM 243 NH2 ARG A 20 5.354 2.882 5.769 1.00 0.00 N ATOM 0 H ARG A 20 2.384 5.695 -1.239 1.00 0.00 H new ATOM 0 HA ARG A 20 4.604 6.040 0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.219 3.750 -0.693 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.928 3.560 -0.351 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.258 4.588 1.896 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.950 2.934 1.405 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.194 2.257 1.844 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.779 3.909 1.880 1.00 0.00 H new ATOM 0 HE ARG A 20 3.890 3.748 3.954 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.917 2.176 3.045 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.384 1.849 4.717 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.496 3.324 6.099 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.019 2.496 6.439 1.00 0.00 H new ATOM 257 N VAL A 21 6.551 5.701 -0.986 1.00 0.00 N ATOM 258 CA VAL A 21 7.643 5.890 -1.934 1.00 0.00 C ATOM 259 C VAL A 21 8.713 4.817 -1.762 1.00 0.00 C ATOM 260 O VAL A 21 8.864 4.244 -0.683 1.00 0.00 O ATOM 261 CB VAL A 21 8.293 7.277 -1.771 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.133 7.620 -2.992 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.229 8.338 -1.532 1.00 0.00 C ATOM 0 H VAL A 21 6.850 5.477 -0.037 1.00 0.00 H new ATOM 0 HA VAL A 21 7.212 5.813 -2.932 1.00 0.00 H new ATOM 0 HB VAL A 21 8.951 7.251 -0.902 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.584 8.603 -2.859 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.918 6.874 -3.115 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.499 7.629 -3.879 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.705 9.312 -1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.545 8.365 -2.380 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.673 8.098 -0.625 1.00 0.00 H new ATOM 273 N PHE A 22 9.452 4.550 -2.833 1.00 0.00 N ATOM 274 CA PHE A 22 10.508 3.545 -2.802 1.00 0.00 C ATOM 275 C PHE A 22 11.693 3.973 -3.663 1.00 0.00 C ATOM 276 O PHE A 22 11.705 5.070 -4.223 1.00 0.00 O ATOM 277 CB PHE A 22 9.972 2.196 -3.286 1.00 0.00 C ATOM 278 CG PHE A 22 8.803 1.694 -2.488 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.519 2.135 -2.764 1.00 0.00 C ATOM 280 CD2 PHE A 22 8.988 0.781 -1.463 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.442 1.675 -2.031 1.00 0.00 C ATOM 282 CE2 PHE A 22 7.915 0.317 -0.726 1.00 0.00 C ATOM 283 CZ PHE A 22 6.639 0.764 -1.012 1.00 0.00 C ATOM 0 H PHE A 22 9.339 5.016 -3.734 1.00 0.00 H new ATOM 0 HA PHE A 22 10.849 3.444 -1.771 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.676 2.285 -4.331 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.774 1.459 -3.243 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.358 2.846 -3.561 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.983 0.427 -1.237 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.446 2.028 -2.255 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.073 -0.393 0.072 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.798 0.402 -0.440 1.00 0.00 H new ATOM 293 N THR A 23 12.690 3.100 -3.764 1.00 0.00 N ATOM 294 CA THR A 23 13.880 3.387 -4.555 1.00 0.00 C ATOM 295 C THR A 23 13.953 2.489 -5.784 1.00 0.00 C ATOM 296 O THR A 23 14.626 2.814 -6.762 1.00 0.00 O ATOM 297 CB THR A 23 15.164 3.205 -3.723 1.00 0.00 C ATOM 298 OG1 THR A 23 16.315 3.323 -4.567 1.00 0.00 O ATOM 299 CG2 THR A 23 15.173 1.851 -3.031 1.00 0.00 C ATOM 0 H THR A 23 12.697 2.188 -3.308 1.00 0.00 H new ATOM 0 HA THR A 23 13.806 4.427 -4.873 1.00 0.00 H new ATOM 0 HB THR A 23 15.191 3.984 -2.961 1.00 0.00 H new ATOM 0 HG1 THR A 23 17.127 3.208 -4.031 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.089 1.746 -2.450 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.312 1.776 -2.367 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.125 1.060 -3.779 1.00 0.00 H new ATOM 307 N GLN A 24 13.256 1.358 -5.728 1.00 0.00 N ATOM 308 CA GLN A 24 13.243 0.413 -6.838 1.00 0.00 C ATOM 309 C GLN A 24 11.817 0.000 -7.184 1.00 0.00 C ATOM 310 O GLN A 24 10.905 0.134 -6.367 1.00 0.00 O ATOM 311 CB GLN A 24 14.076 -0.823 -6.494 1.00 0.00 C ATOM 312 CG GLN A 24 15.520 -0.732 -6.958 1.00 0.00 C ATOM 313 CD GLN A 24 15.881 -1.813 -7.958 1.00 0.00 C ATOM 314 OE1 GLN A 24 16.268 -1.523 -9.090 1.00 0.00 O ATOM 315 NE2 GLN A 24 15.755 -3.068 -7.545 1.00 0.00 N ATOM 0 H GLN A 24 12.693 1.074 -4.926 1.00 0.00 H new ATOM 0 HA GLN A 24 13.680 0.906 -7.707 1.00 0.00 H new ATOM 0 HB2 GLN A 24 14.059 -0.973 -5.415 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.613 -1.700 -6.946 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.692 0.246 -7.408 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.181 -0.806 -6.094 1.00 0.00 H new ATOM 0 HE21 GLN A 24 15.431 -3.263 -6.598 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.983 -3.837 -8.175 1.00 0.00 H new ATOM 324 N ARG A 25 11.630 -0.503 -8.400 1.00 0.00 N ATOM 325 CA ARG A 25 10.314 -0.935 -8.855 1.00 0.00 C ATOM 326 C ARG A 25 9.942 -2.282 -8.242 1.00 0.00 C ATOM 327 O ARG A 25 8.794 -2.505 -7.861 1.00 0.00 O ATOM 328 CB ARG A 25 10.284 -1.031 -10.381 1.00 0.00 C ATOM 329 CG ARG A 25 8.890 -0.902 -10.973 1.00 0.00 C ATOM 330 CD ARG A 25 8.357 0.516 -10.837 1.00 0.00 C ATOM 331 NE ARG A 25 7.163 0.732 -11.650 1.00 0.00 N ATOM 332 CZ ARG A 25 7.197 0.977 -12.956 1.00 0.00 C ATOM 333 NH1 ARG A 25 8.358 1.036 -13.592 1.00 0.00 N ATOM 334 NH2 ARG A 25 6.067 1.162 -13.627 1.00 0.00 N ATOM 0 H ARG A 25 12.374 -0.621 -9.088 1.00 0.00 H new ATOM 0 HA ARG A 25 9.584 -0.194 -8.531 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.920 -0.250 -10.798 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.711 -1.987 -10.685 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.913 -1.184 -12.026 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.215 -1.596 -10.472 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.125 0.717 -9.791 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.131 1.224 -11.134 1.00 0.00 H new ATOM 0 HE ARG A 25 6.253 0.693 -11.190 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.228 0.893 -13.079 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.381 1.224 -14.594 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.172 1.116 -13.141 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.094 1.350 -14.629 1.00 0.00 H new ATOM 348 N ASN A 26 10.921 -3.176 -8.152 1.00 0.00 N ATOM 349 CA ASN A 26 10.696 -4.502 -7.588 1.00 0.00 C ATOM 350 C ASN A 26 10.125 -4.402 -6.176 1.00 0.00 C ATOM 351 O ASN A 26 9.337 -5.247 -5.753 1.00 0.00 O ATOM 352 CB ASN A 26 12.002 -5.298 -7.566 1.00 0.00 C ATOM 353 CG ASN A 26 12.374 -5.837 -8.934 1.00 0.00 C ATOM 354 OD1 ASN A 26 13.298 -5.341 -9.579 1.00 0.00 O ATOM 355 ND2 ASN A 26 11.652 -6.857 -9.384 1.00 0.00 N ATOM 0 H ASN A 26 11.878 -3.006 -8.462 1.00 0.00 H new ATOM 0 HA ASN A 26 9.973 -5.020 -8.218 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.806 -4.661 -7.199 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.907 -6.127 -6.865 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.854 -7.261 -10.298 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.895 -7.236 -8.815 1.00 0.00 H new ATOM 362 N TYR A 27 10.528 -3.363 -5.453 1.00 0.00 N ATOM 363 CA TYR A 27 10.058 -3.153 -4.089 1.00 0.00 C ATOM 364 C TYR A 27 8.680 -2.499 -4.082 1.00 0.00 C ATOM 365 O TYR A 27 7.813 -2.858 -3.283 1.00 0.00 O ATOM 366 CB TYR A 27 11.051 -2.285 -3.313 1.00 0.00 C ATOM 367 CG TYR A 27 12.385 -2.955 -3.076 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.456 -4.292 -2.703 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.574 -2.252 -3.224 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.673 -4.909 -2.485 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.795 -2.861 -3.008 1.00 0.00 C ATOM 372 CZ TYR A 27 14.840 -4.189 -2.639 1.00 0.00 C ATOM 373 OH TYR A 27 16.054 -4.799 -2.422 1.00 0.00 O ATOM 0 H TYR A 27 11.179 -2.653 -5.789 1.00 0.00 H new ATOM 0 HA TYR A 27 9.980 -4.126 -3.605 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.213 -1.356 -3.859 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.613 -2.017 -2.352 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.544 -4.858 -2.581 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.543 -1.212 -3.513 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.711 -5.949 -2.196 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.710 -2.300 -3.128 1.00 0.00 H new ATOM 0 HH TYR A 27 16.776 -4.154 -2.574 1.00 0.00 H new ATOM 383 N LEU A 28 8.484 -1.538 -4.978 1.00 0.00 N ATOM 384 CA LEU A 28 7.211 -0.833 -5.077 1.00 0.00 C ATOM 385 C LEU A 28 6.096 -1.781 -5.508 1.00 0.00 C ATOM 386 O LEU A 28 4.991 -1.744 -4.966 1.00 0.00 O ATOM 387 CB LEU A 28 7.323 0.326 -6.069 1.00 0.00 C ATOM 388 CG LEU A 28 6.002 0.906 -6.575 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.095 1.266 -5.409 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.256 2.125 -7.451 1.00 0.00 C ATOM 0 H LEU A 28 9.190 -1.229 -5.646 1.00 0.00 H new ATOM 0 HA LEU A 28 6.965 -0.437 -4.092 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.892 1.128 -5.598 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.901 -0.012 -6.929 1.00 0.00 H new ATOM 0 HG LEU A 28 5.501 0.148 -7.177 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.160 1.677 -5.789 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.886 0.372 -4.821 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.588 2.007 -4.780 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.305 2.525 -7.802 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.778 2.887 -6.872 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.867 1.837 -8.307 1.00 0.00 H new ATOM 402 N VAL A 29 6.393 -2.631 -6.486 1.00 0.00 N ATOM 403 CA VAL A 29 5.418 -3.591 -6.988 1.00 0.00 C ATOM 404 C VAL A 29 4.899 -4.484 -5.867 1.00 0.00 C ATOM 405 O VAL A 29 3.691 -4.626 -5.681 1.00 0.00 O ATOM 406 CB VAL A 29 6.019 -4.474 -8.097 1.00 0.00 C ATOM 407 CG1 VAL A 29 5.000 -5.497 -8.576 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.509 -3.616 -9.254 1.00 0.00 C ATOM 0 H VAL A 29 7.302 -2.674 -6.947 1.00 0.00 H new ATOM 0 HA VAL A 29 4.591 -3.015 -7.402 1.00 0.00 H new ATOM 0 HB VAL A 29 6.873 -5.012 -7.686 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.443 -6.112 -9.360 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.702 -6.132 -7.742 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.124 -4.981 -8.970 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.931 -4.256 -10.029 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.674 -3.050 -9.666 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.274 -2.926 -8.897 1.00 0.00 H new ATOM 418 N GLN A 30 5.822 -5.085 -5.122 1.00 0.00 N ATOM 419 CA GLN A 30 5.457 -5.966 -4.019 1.00 0.00 C ATOM 420 C GLN A 30 4.517 -5.261 -3.047 1.00 0.00 C ATOM 421 O GLN A 30 3.711 -5.902 -2.371 1.00 0.00 O ATOM 422 CB GLN A 30 6.711 -6.439 -3.281 1.00 0.00 C ATOM 423 CG GLN A 30 7.661 -7.245 -4.151 1.00 0.00 C ATOM 424 CD GLN A 30 7.754 -8.697 -3.725 1.00 0.00 C ATOM 425 OE1 GLN A 30 8.711 -9.103 -3.066 1.00 0.00 O ATOM 426 NE2 GLN A 30 6.756 -9.489 -4.100 1.00 0.00 N ATOM 0 H GLN A 30 6.827 -4.978 -5.262 1.00 0.00 H new ATOM 0 HA GLN A 30 4.939 -6.831 -4.434 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.240 -5.571 -2.887 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.412 -7.045 -2.426 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.328 -7.195 -5.188 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.653 -6.795 -4.112 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.982 -9.110 -4.646 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.764 -10.476 -3.842 1.00 0.00 H new ATOM 435 N HIS A 31 4.625 -3.937 -2.982 1.00 0.00 N ATOM 436 CA HIS A 31 3.783 -3.145 -2.092 1.00 0.00 C ATOM 437 C HIS A 31 2.434 -2.850 -2.741 1.00 0.00 C ATOM 438 O HIS A 31 1.430 -2.674 -2.052 1.00 0.00 O ATOM 439 CB HIS A 31 4.483 -1.836 -1.726 1.00 0.00 C ATOM 440 CG HIS A 31 3.603 -0.871 -0.993 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.522 -0.821 0.382 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.764 0.087 -1.453 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.670 0.124 0.737 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.196 0.690 -0.358 1.00 0.00 N ATOM 0 H HIS A 31 5.286 -3.391 -3.534 1.00 0.00 H new ATOM 0 HA HIS A 31 3.611 -3.723 -1.184 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.355 -2.059 -1.111 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.849 -1.362 -2.637 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.577 0.331 -2.488 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.406 0.389 1.750 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.518 1.452 -0.386 1.00 0.00 H new ATOM 452 N GLU A 32 2.420 -2.796 -4.069 1.00 0.00 N ATOM 453 CA GLU A 32 1.195 -2.520 -4.809 1.00 0.00 C ATOM 454 C GLU A 32 0.282 -3.743 -4.825 1.00 0.00 C ATOM 455 O GLU A 32 -0.937 -3.620 -4.949 1.00 0.00 O ATOM 456 CB GLU A 32 1.522 -2.096 -6.242 1.00 0.00 C ATOM 457 CG GLU A 32 2.250 -0.765 -6.332 1.00 0.00 C ATOM 458 CD GLU A 32 1.776 0.082 -7.497 1.00 0.00 C ATOM 459 OE1 GLU A 32 1.693 -0.452 -8.623 1.00 0.00 O ATOM 460 OE2 GLU A 32 1.488 1.278 -7.283 1.00 0.00 O ATOM 0 H GLU A 32 3.243 -2.940 -4.654 1.00 0.00 H new ATOM 0 HA GLU A 32 0.674 -1.705 -4.307 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.134 -2.867 -6.710 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.596 -2.033 -6.814 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.105 -0.213 -5.404 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.320 -0.947 -6.431 1.00 0.00 H new ATOM 467 N ARG A 33 0.881 -4.923 -4.699 1.00 0.00 N ATOM 468 CA ARG A 33 0.123 -6.168 -4.701 1.00 0.00 C ATOM 469 C ARG A 33 -0.458 -6.453 -3.319 1.00 0.00 C ATOM 470 O ARG A 33 -1.503 -7.091 -3.192 1.00 0.00 O ATOM 471 CB ARG A 33 1.014 -7.331 -5.141 1.00 0.00 C ATOM 472 CG ARG A 33 2.228 -7.540 -4.250 1.00 0.00 C ATOM 473 CD ARG A 33 2.879 -8.891 -4.503 1.00 0.00 C ATOM 474 NE ARG A 33 2.161 -9.977 -3.839 1.00 0.00 N ATOM 475 CZ ARG A 33 2.441 -11.262 -4.022 1.00 0.00 C ATOM 476 NH1 ARG A 33 3.418 -11.621 -4.844 1.00 0.00 N ATOM 477 NH2 ARG A 33 1.743 -12.192 -3.383 1.00 0.00 N ATOM 0 H ARG A 33 1.889 -5.043 -4.594 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.700 -6.062 -5.407 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.422 -8.246 -5.154 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.350 -7.154 -6.163 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.953 -6.746 -4.429 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.930 -7.469 -3.204 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.914 -9.082 -5.576 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.910 -8.869 -4.150 1.00 0.00 H new ATOM 0 HE ARG A 33 1.404 -9.735 -3.200 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.957 -10.909 -5.338 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.631 -12.609 -4.983 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.990 -11.920 -2.750 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.959 -13.179 -3.524 1.00 0.00 H new ATOM 491 N THR A 34 0.228 -5.977 -2.285 1.00 0.00 N ATOM 492 CA THR A 34 -0.218 -6.181 -0.912 1.00 0.00 C ATOM 493 C THR A 34 -1.502 -5.409 -0.631 1.00 0.00 C ATOM 494 O THR A 34 -2.278 -5.777 0.252 1.00 0.00 O ATOM 495 CB THR A 34 0.860 -5.749 0.099 1.00 0.00 C ATOM 496 OG1 THR A 34 1.186 -4.367 -0.092 1.00 0.00 O ATOM 497 CG2 THR A 34 2.114 -6.596 -0.051 1.00 0.00 C ATOM 0 H THR A 34 1.095 -5.447 -2.372 1.00 0.00 H new ATOM 0 HA THR A 34 -0.406 -7.248 -0.796 1.00 0.00 H new ATOM 0 HB THR A 34 0.462 -5.893 1.104 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.046 -4.125 -1.031 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.861 -6.272 0.674 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.869 -7.643 0.124 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.513 -6.481 -1.059 1.00 0.00 H new ATOM 505 N HIS A 35 -1.720 -4.337 -1.386 1.00 0.00 N ATOM 506 CA HIS A 35 -2.912 -3.514 -1.218 1.00 0.00 C ATOM 507 C HIS A 35 -4.173 -4.311 -1.536 1.00 0.00 C ATOM 508 O HIS A 35 -4.564 -4.437 -2.697 1.00 0.00 O ATOM 509 CB HIS A 35 -2.836 -2.279 -2.117 1.00 0.00 C ATOM 510 CG HIS A 35 -2.183 -1.101 -1.461 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.761 -0.402 -0.422 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.994 -0.500 -1.701 1.00 0.00 C ATOM 513 CE1 HIS A 35 -1.956 0.578 -0.053 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.877 0.541 -0.813 1.00 0.00 N ATOM 0 H HIS A 35 -1.087 -4.018 -2.120 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.958 -3.195 -0.177 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.285 -2.532 -3.023 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.844 -2.001 -2.425 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.668 -0.609 -0.004 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.272 -0.786 -2.451 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.148 1.289 0.737 1.00 0.00 H new