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= 0.188 USER MOD Set 1.2: A 18 CYS SG : rot -31:sc= 0.0242 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.284 K(o=-1,f=-4.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.5 K(o=-1,f=-2.8) USER MOD Single : A 11 ASN : amide:sc= -0.789 K(o=-0.79,f=-3.5!) 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= 1.12 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,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=-0.00524 K(o=-0.0052,f=-2.6!) USER MOD Single : A 34 THR OG1 : rot -37:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.503 10.050 -3.908 1.00 0.00 N ATOM 99 CA ASN A 11 11.832 9.268 -5.094 1.00 0.00 C ATOM 100 C ASN A 11 10.663 9.252 -6.075 1.00 0.00 C ATOM 101 O ASN A 11 9.516 9.521 -5.717 1.00 0.00 O ATOM 102 CB ASN A 11 12.202 7.837 -4.701 1.00 0.00 C ATOM 103 CG ASN A 11 13.702 7.624 -4.641 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.329 7.257 -5.636 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.286 7.852 -3.471 1.00 0.00 N ATOM 0 HA ASN A 11 12.687 9.736 -5.582 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.766 7.606 -3.729 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.767 7.142 -5.419 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.293 7.724 -3.370 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.728 8.155 -2.673 1.00 0.00 H new ATOM 112 N PRO A 12 10.959 8.928 -7.343 1.00 0.00 N ATOM 113 CA PRO A 12 9.947 8.867 -8.401 1.00 0.00 C ATOM 114 C PRO A 12 8.989 7.694 -8.221 1.00 0.00 C ATOM 115 O PRO A 12 7.803 7.794 -8.537 1.00 0.00 O ATOM 116 CB PRO A 12 10.776 8.690 -9.675 1.00 0.00 C ATOM 117 CG PRO A 12 12.042 8.053 -9.218 1.00 0.00 C ATOM 118 CD PRO A 12 12.304 8.595 -7.840 1.00 0.00 C ATOM 0 HA PRO A 12 9.312 9.753 -8.409 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.257 8.064 -10.401 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.967 9.648 -10.159 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.948 6.967 -9.199 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.864 8.290 -9.893 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.796 7.858 -7.205 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.950 9.472 -7.869 1.00 0.00 H new ATOM 126 N PHE A 13 9.511 6.583 -7.712 1.00 0.00 N ATOM 127 CA PHE A 13 8.703 5.390 -7.491 1.00 0.00 C ATOM 128 C PHE A 13 7.701 5.613 -6.361 1.00 0.00 C ATOM 129 O PHE A 13 7.977 5.306 -5.202 1.00 0.00 O ATOM 130 CB PHE A 13 9.599 4.194 -7.164 1.00 0.00 C ATOM 131 CG PHE A 13 10.584 3.868 -8.250 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.220 3.057 -9.313 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.873 4.374 -8.209 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.125 2.755 -10.313 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.782 4.076 -9.207 1.00 0.00 C ATOM 136 CZ PHE A 13 12.407 3.266 -10.260 1.00 0.00 C ATOM 0 H PHE A 13 10.490 6.484 -7.445 1.00 0.00 H new ATOM 0 HA PHE A 13 8.151 5.181 -8.407 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.142 4.399 -6.241 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.973 3.321 -6.978 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.218 2.657 -9.361 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.171 5.009 -7.388 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.830 2.120 -11.135 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.784 4.476 -9.163 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.115 3.032 -11.041 1.00 0.00 H new ATOM 146 N LYS A 14 6.538 6.152 -6.709 1.00 0.00 N ATOM 147 CA LYS A 14 5.493 6.418 -5.726 1.00 0.00 C ATOM 148 C LYS A 14 4.338 5.434 -5.882 1.00 0.00 C ATOM 149 O LYS A 14 4.043 4.976 -6.986 1.00 0.00 O ATOM 150 CB LYS A 14 4.980 7.852 -5.872 1.00 0.00 C ATOM 151 CG LYS A 14 4.724 8.544 -4.544 1.00 0.00 C ATOM 152 CD LYS A 14 3.238 8.739 -4.295 1.00 0.00 C ATOM 153 CE LYS A 14 2.837 10.200 -4.432 1.00 0.00 C ATOM 154 NZ LYS A 14 2.928 10.670 -5.842 1.00 0.00 N ATOM 0 H LYS A 14 6.295 6.414 -7.664 1.00 0.00 H new ATOM 0 HA LYS A 14 5.922 6.293 -4.732 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.706 8.433 -6.441 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.056 7.842 -6.451 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.155 7.953 -3.736 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.226 9.512 -4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.667 8.136 -5.002 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.986 8.383 -3.296 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.817 10.332 -4.070 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.481 10.814 -3.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.647 11.670 -5.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.906 10.568 -6.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.295 10.101 -6.439 1.00 0.00 H new ATOM 168 N CYS A 15 3.685 5.115 -4.769 1.00 0.00 N ATOM 169 CA CYS A 15 2.560 4.187 -4.781 1.00 0.00 C ATOM 170 C CYS A 15 1.280 4.890 -5.223 1.00 0.00 C ATOM 171 O CYS A 15 1.066 6.063 -4.916 1.00 0.00 O ATOM 172 CB CYS A 15 2.365 3.571 -3.394 1.00 0.00 C ATOM 173 SG CYS A 15 1.007 2.360 -3.303 1.00 0.00 S ATOM 0 H CYS A 15 3.916 5.486 -3.847 1.00 0.00 H new ATOM 0 HA CYS A 15 2.783 3.394 -5.495 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.292 3.085 -3.090 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.174 4.370 -2.677 1.00 0.00 H new ATOM 0 HG CYS A 15 1.412 1.218 -3.774 1.00 0.00 H new ATOM 178 N SER A 16 0.431 4.164 -5.944 1.00 0.00 N ATOM 179 CA SER A 16 -0.827 4.718 -6.430 1.00 0.00 C ATOM 180 C SER A 16 -1.883 4.717 -5.329 1.00 0.00 C ATOM 181 O SER A 16 -2.535 5.731 -5.077 1.00 0.00 O ATOM 182 CB SER A 16 -1.329 3.919 -7.634 1.00 0.00 C ATOM 183 OG SER A 16 -1.919 4.770 -8.601 1.00 0.00 O ATOM 0 H SER A 16 0.592 3.191 -6.204 1.00 0.00 H new ATOM 0 HA SER A 16 -0.647 5.749 -6.736 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.500 3.373 -8.083 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.057 3.178 -7.305 1.00 0.00 H new ATOM 0 HG SER A 16 -2.230 4.235 -9.361 1.00 0.00 H new ATOM 189 N LYS A 17 -2.046 3.572 -4.676 1.00 0.00 N ATOM 190 CA LYS A 17 -3.022 3.437 -3.600 1.00 0.00 C ATOM 191 C LYS A 17 -2.787 4.485 -2.518 1.00 0.00 C ATOM 192 O LYS A 17 -3.596 5.394 -2.333 1.00 0.00 O ATOM 193 CB LYS A 17 -2.949 2.034 -2.992 1.00 0.00 C ATOM 194 CG LYS A 17 -3.196 0.922 -3.997 1.00 0.00 C ATOM 195 CD LYS A 17 -4.583 0.323 -3.835 1.00 0.00 C ATOM 196 CE LYS A 17 -4.869 -0.718 -4.908 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.155 -1.427 -4.664 1.00 0.00 N ATOM 0 H LYS A 17 -1.515 2.724 -4.873 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.015 3.593 -4.021 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.967 1.893 -2.541 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.682 1.956 -2.189 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.083 1.313 -5.008 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.445 0.142 -3.871 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.670 -0.135 -2.850 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.331 1.115 -3.886 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.901 -0.234 -5.884 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.055 -1.442 -4.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.313 -2.127 -5.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.116 -1.910 -3.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.935 -0.740 -4.661 1.00 0.00 H new ATOM 211 N CYS A 18 -1.673 4.353 -1.804 1.00 0.00 N ATOM 212 CA CYS A 18 -1.330 5.289 -0.740 1.00 0.00 C ATOM 213 C CYS A 18 -0.214 6.230 -1.183 1.00 0.00 C ATOM 214 O CYS A 18 0.155 6.264 -2.357 1.00 0.00 O ATOM 215 CB CYS A 18 -0.904 4.529 0.517 1.00 0.00 C ATOM 216 SG CYS A 18 0.641 3.584 0.327 1.00 0.00 S ATOM 0 H CYS A 18 -0.992 3.606 -1.944 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.214 5.885 -0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.784 5.239 1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.703 3.845 0.803 1.00 0.00 H new ATOM 0 HG CYS A 18 0.751 3.175 -0.902 1.00 0.00 H new ATOM 221 N ASP A 19 0.321 6.991 -0.235 1.00 0.00 N ATOM 222 CA ASP A 19 1.397 7.932 -0.525 1.00 0.00 C ATOM 223 C ASP A 19 2.741 7.382 -0.058 1.00 0.00 C ATOM 224 O ASP A 19 3.401 7.972 0.798 1.00 0.00 O ATOM 225 CB ASP A 19 1.121 9.278 0.147 1.00 0.00 C ATOM 226 CG ASP A 19 2.115 10.346 -0.266 1.00 0.00 C ATOM 227 OD1 ASP A 19 2.897 10.096 -1.208 1.00 0.00 O ATOM 228 OD2 ASP A 19 2.111 11.431 0.351 1.00 0.00 O ATOM 0 H ASP A 19 0.027 6.975 0.742 1.00 0.00 H new ATOM 0 HA ASP A 19 1.439 8.076 -1.605 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.113 9.607 -0.105 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.154 9.154 1.229 1.00 0.00 H new ATOM 233 N ARG A 20 3.139 6.248 -0.625 1.00 0.00 N ATOM 234 CA ARG A 20 4.403 5.617 -0.265 1.00 0.00 C ATOM 235 C ARG A 20 5.422 5.757 -1.392 1.00 0.00 C ATOM 236 O ARG A 20 5.058 5.974 -2.548 1.00 0.00 O ATOM 237 CB ARG A 20 4.185 4.137 0.059 1.00 0.00 C ATOM 238 CG ARG A 20 3.978 3.862 1.539 1.00 0.00 C ATOM 239 CD ARG A 20 5.154 3.103 2.134 1.00 0.00 C ATOM 240 NE ARG A 20 5.041 2.970 3.584 1.00 0.00 N ATOM 241 CZ ARG A 20 5.186 3.985 4.429 1.00 0.00 C ATOM 242 NH1 ARG A 20 5.447 5.202 3.971 1.00 0.00 N ATOM 243 NH2 ARG A 20 5.069 3.784 5.736 1.00 0.00 N ATOM 0 H ARG A 20 2.605 5.748 -1.335 1.00 0.00 H new ATOM 0 HA ARG A 20 4.793 6.122 0.619 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.317 3.777 -0.494 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.045 3.567 -0.291 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.845 4.804 2.070 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.063 3.286 1.679 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.212 2.113 1.682 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.081 3.621 1.888 1.00 0.00 H new ATOM 0 HE ARG A 20 4.840 2.047 3.969 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.537 5.361 2.967 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.558 5.979 4.622 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.868 2.850 6.092 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.181 4.564 6.384 1.00 0.00 H new ATOM 257 N VAL A 21 6.700 5.633 -1.047 1.00 0.00 N ATOM 258 CA VAL A 21 7.771 5.746 -2.030 1.00 0.00 C ATOM 259 C VAL A 21 8.840 4.684 -1.801 1.00 0.00 C ATOM 260 O VAL A 21 9.010 4.188 -0.687 1.00 0.00 O ATOM 261 CB VAL A 21 8.429 7.138 -1.986 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.252 7.379 -3.242 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.373 8.220 -1.815 1.00 0.00 C ATOM 0 H VAL A 21 7.019 5.454 -0.095 1.00 0.00 H new ATOM 0 HA VAL A 21 7.318 5.597 -3.010 1.00 0.00 H new ATOM 0 HB VAL A 21 9.100 7.177 -1.128 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.709 8.367 -3.193 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.032 6.621 -3.317 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.605 7.321 -4.117 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.855 9.197 -1.786 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.676 8.184 -2.652 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.830 8.055 -0.884 1.00 0.00 H new ATOM 273 N PHE A 22 9.561 4.338 -2.863 1.00 0.00 N ATOM 274 CA PHE A 22 10.614 3.334 -2.778 1.00 0.00 C ATOM 275 C PHE A 22 11.798 3.712 -3.663 1.00 0.00 C ATOM 276 O PHE A 22 11.682 4.561 -4.548 1.00 0.00 O ATOM 277 CB PHE A 22 10.074 1.962 -3.188 1.00 0.00 C ATOM 278 CG PHE A 22 8.903 1.509 -2.365 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.617 1.917 -2.682 1.00 0.00 C ATOM 280 CD2 PHE A 22 9.087 0.674 -1.274 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.537 1.501 -1.927 1.00 0.00 C ATOM 282 CE2 PHE A 22 8.010 0.255 -0.516 1.00 0.00 C ATOM 283 CZ PHE A 22 6.734 0.670 -0.842 1.00 0.00 C ATOM 0 H PHE A 22 9.435 4.739 -3.792 1.00 0.00 H new ATOM 0 HA PHE A 22 10.956 3.288 -1.744 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.780 1.995 -4.237 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.873 1.226 -3.104 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.457 2.568 -3.529 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.083 0.347 -1.013 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.540 1.826 -2.185 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.166 -0.397 0.331 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.892 0.345 -0.249 1.00 0.00 H new ATOM 293 N THR A 23 12.940 3.076 -3.419 1.00 0.00 N ATOM 294 CA THR A 23 14.146 3.345 -4.191 1.00 0.00 C ATOM 295 C THR A 23 14.292 2.360 -5.345 1.00 0.00 C ATOM 296 O THR A 23 15.391 2.150 -5.858 1.00 0.00 O ATOM 297 CB THR A 23 15.406 3.274 -3.307 1.00 0.00 C ATOM 298 OG1 THR A 23 16.560 3.644 -4.070 1.00 0.00 O ATOM 299 CG2 THR A 23 15.592 1.874 -2.742 1.00 0.00 C ATOM 0 H THR A 23 13.054 2.370 -2.692 1.00 0.00 H new ATOM 0 HA THR A 23 14.047 4.355 -4.590 1.00 0.00 H new ATOM 0 HB THR A 23 15.281 3.969 -2.477 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.563 3.153 -4.918 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.488 1.848 -2.121 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.724 1.607 -2.139 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.697 1.162 -3.561 1.00 0.00 H new ATOM 307 N GLN A 24 13.177 1.759 -5.748 1.00 0.00 N ATOM 308 CA GLN A 24 13.182 0.796 -6.843 1.00 0.00 C ATOM 309 C GLN A 24 11.760 0.455 -7.274 1.00 0.00 C ATOM 310 O GLN A 24 10.797 0.764 -6.573 1.00 0.00 O ATOM 311 CB GLN A 24 13.921 -0.477 -6.426 1.00 0.00 C ATOM 312 CG GLN A 24 15.355 -0.541 -6.927 1.00 0.00 C ATOM 313 CD GLN A 24 15.618 -1.760 -7.790 1.00 0.00 C ATOM 314 OE1 GLN A 24 16.003 -2.817 -7.289 1.00 0.00 O ATOM 315 NE2 GLN A 24 15.411 -1.619 -9.094 1.00 0.00 N ATOM 0 H GLN A 24 12.260 1.922 -5.333 1.00 0.00 H new ATOM 0 HA GLN A 24 13.700 1.248 -7.689 1.00 0.00 H new ATOM 0 HB2 GLN A 24 13.922 -0.547 -5.338 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.375 -1.343 -6.801 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.576 0.360 -7.500 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.034 -0.551 -6.074 1.00 0.00 H new ATOM 0 HE21 GLN A 24 15.092 -0.724 -9.466 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.571 -2.405 -9.724 1.00 0.00 H new ATOM 324 N ARG A 25 11.636 -0.185 -8.433 1.00 0.00 N ATOM 325 CA ARG A 25 10.331 -0.567 -8.959 1.00 0.00 C ATOM 326 C ARG A 25 9.867 -1.889 -8.354 1.00 0.00 C ATOM 327 O ARG A 25 8.670 -2.121 -8.190 1.00 0.00 O ATOM 328 CB ARG A 25 10.385 -0.682 -10.483 1.00 0.00 C ATOM 329 CG ARG A 25 9.017 -0.662 -11.145 1.00 0.00 C ATOM 330 CD ARG A 25 8.386 0.720 -11.077 1.00 0.00 C ATOM 331 NE ARG A 25 7.054 0.744 -11.676 1.00 0.00 N ATOM 332 CZ ARG A 25 6.405 1.862 -11.981 1.00 0.00 C ATOM 333 NH1 ARG A 25 6.962 3.041 -11.744 1.00 0.00 N ATOM 334 NH2 ARG A 25 5.196 1.801 -12.525 1.00 0.00 N ATOM 0 H ARG A 25 12.423 -0.450 -9.025 1.00 0.00 H new ATOM 0 HA ARG A 25 9.616 0.209 -8.686 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.983 0.138 -10.880 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.895 -1.607 -10.751 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.111 -0.970 -12.186 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.364 -1.386 -10.657 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.321 1.038 -10.036 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.027 1.437 -11.590 1.00 0.00 H new ATOM 0 HE ARG A 25 6.597 -0.147 -11.871 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.891 3.091 -11.326 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.461 3.898 -11.979 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.765 0.895 -12.709 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.698 2.660 -12.759 1.00 0.00 H new ATOM 348 N ASN A 26 10.823 -2.752 -8.026 1.00 0.00 N ATOM 349 CA ASN A 26 10.512 -4.051 -7.441 1.00 0.00 C ATOM 350 C ASN A 26 9.875 -3.889 -6.065 1.00 0.00 C ATOM 351 O ASN A 26 8.815 -4.451 -5.790 1.00 0.00 O ATOM 352 CB ASN A 26 11.780 -4.901 -7.333 1.00 0.00 C ATOM 353 CG ASN A 26 12.177 -5.520 -8.659 1.00 0.00 C ATOM 354 OD1 ASN A 26 11.589 -6.509 -9.096 1.00 0.00 O ATOM 355 ND2 ASN A 26 13.179 -4.938 -9.307 1.00 0.00 N ATOM 0 H ASN A 26 11.819 -2.575 -8.155 1.00 0.00 H new ATOM 0 HA ASN A 26 9.799 -4.555 -8.094 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.598 -4.282 -6.965 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.623 -5.691 -6.599 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.490 -5.309 -10.205 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.638 -4.120 -8.907 1.00 0.00 H new ATOM 362 N TYR A 27 10.530 -3.118 -5.203 1.00 0.00 N ATOM 363 CA TYR A 27 10.029 -2.883 -3.854 1.00 0.00 C ATOM 364 C TYR A 27 8.654 -2.223 -3.891 1.00 0.00 C ATOM 365 O TYR A 27 7.859 -2.363 -2.960 1.00 0.00 O ATOM 366 CB TYR A 27 11.007 -2.008 -3.069 1.00 0.00 C ATOM 367 CG TYR A 27 12.345 -2.668 -2.821 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.421 -3.970 -2.343 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.532 -1.988 -3.063 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.641 -4.577 -2.113 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.756 -2.587 -2.838 1.00 0.00 C ATOM 372 CZ TYR A 27 14.805 -3.882 -2.363 1.00 0.00 C ATOM 373 OH TYR A 27 16.023 -4.481 -2.136 1.00 0.00 O ATOM 0 H TYR A 27 11.409 -2.645 -5.415 1.00 0.00 H new ATOM 0 HA TYR A 27 9.935 -3.848 -3.355 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.166 -1.077 -3.613 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.558 -1.745 -2.111 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.511 -4.517 -2.148 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.497 -0.974 -3.433 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.682 -5.590 -1.740 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.670 -2.045 -3.033 1.00 0.00 H new ATOM 0 HH TYR A 27 16.743 -3.856 -2.364 1.00 0.00 H new ATOM 383 N LEU A 28 8.380 -1.502 -4.972 1.00 0.00 N ATOM 384 CA LEU A 28 7.101 -0.819 -5.133 1.00 0.00 C ATOM 385 C LEU A 28 6.009 -1.799 -5.549 1.00 0.00 C ATOM 386 O LEU A 28 4.894 -1.760 -5.028 1.00 0.00 O ATOM 387 CB LEU A 28 7.223 0.297 -6.172 1.00 0.00 C ATOM 388 CG LEU A 28 5.912 0.943 -6.621 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.099 1.392 -5.417 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.186 2.117 -7.550 1.00 0.00 C ATOM 0 H LEU A 28 9.026 -1.375 -5.751 1.00 0.00 H new ATOM 0 HA LEU A 28 6.826 -0.384 -4.172 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.868 1.076 -5.765 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.726 -0.106 -7.051 1.00 0.00 H new ATOM 0 HG LEU A 28 5.332 0.200 -7.169 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.169 1.849 -5.756 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.872 0.530 -4.790 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.672 2.119 -4.841 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.241 2.564 -7.859 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.786 2.862 -7.028 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.727 1.767 -8.429 1.00 0.00 H new ATOM 402 N VAL A 29 6.337 -2.680 -6.488 1.00 0.00 N ATOM 403 CA VAL A 29 5.385 -3.673 -6.972 1.00 0.00 C ATOM 404 C VAL A 29 4.885 -4.554 -5.833 1.00 0.00 C ATOM 405 O VAL A 29 3.679 -4.680 -5.618 1.00 0.00 O ATOM 406 CB VAL A 29 6.010 -4.566 -8.060 1.00 0.00 C ATOM 407 CG1 VAL A 29 5.015 -5.618 -8.524 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.490 -3.721 -9.231 1.00 0.00 C ATOM 0 H VAL A 29 7.255 -2.727 -6.929 1.00 0.00 H new ATOM 0 HA VAL A 29 4.546 -3.125 -7.400 1.00 0.00 H new ATOM 0 HB VAL A 29 6.872 -5.079 -7.634 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.474 -6.239 -9.293 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.724 -6.242 -7.679 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.132 -5.128 -8.934 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.929 -4.368 -9.991 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.646 -3.179 -9.659 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.239 -3.010 -8.883 1.00 0.00 H new ATOM 418 N GLN A 30 5.818 -5.160 -5.107 1.00 0.00 N ATOM 419 CA GLN A 30 5.471 -6.030 -3.989 1.00 0.00 C ATOM 420 C GLN A 30 4.552 -5.312 -3.006 1.00 0.00 C ATOM 421 O GLN A 30 3.749 -5.943 -2.317 1.00 0.00 O ATOM 422 CB GLN A 30 6.736 -6.503 -3.271 1.00 0.00 C ATOM 423 CG GLN A 30 7.597 -7.437 -4.107 1.00 0.00 C ATOM 424 CD GLN A 30 7.507 -8.879 -3.650 1.00 0.00 C ATOM 425 OE1 GLN A 30 6.419 -9.449 -3.565 1.00 0.00 O ATOM 426 NE2 GLN A 30 8.654 -9.479 -3.353 1.00 0.00 N ATOM 0 H GLN A 30 6.820 -5.065 -5.272 1.00 0.00 H new ATOM 0 HA GLN A 30 4.942 -6.897 -4.386 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.329 -5.634 -2.986 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.452 -7.011 -2.349 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.290 -7.371 -5.151 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.635 -7.109 -4.059 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.533 -8.969 -3.438 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.656 -10.450 -3.040 1.00 0.00 H new ATOM 435 N HIS A 31 4.675 -3.990 -2.945 1.00 0.00 N ATOM 436 CA HIS A 31 3.856 -3.186 -2.046 1.00 0.00 C ATOM 437 C HIS A 31 2.502 -2.874 -2.678 1.00 0.00 C ATOM 438 O HIS A 31 1.506 -2.697 -1.977 1.00 0.00 O ATOM 439 CB HIS A 31 4.577 -1.886 -1.689 1.00 0.00 C ATOM 440 CG HIS A 31 3.721 -0.913 -0.939 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.625 -0.899 0.437 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.921 0.085 -1.380 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.801 0.064 0.809 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.360 0.677 -0.275 1.00 0.00 N ATOM 0 H HIS A 31 5.334 -3.453 -3.508 1.00 0.00 H new ATOM 0 HA HIS A 31 3.689 -3.761 -1.135 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.457 -2.121 -1.089 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.932 -1.414 -2.605 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.754 0.364 -2.410 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.533 0.309 1.826 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.709 1.462 -0.289 1.00 0.00 H new ATOM 452 N GLU A 32 2.476 -2.807 -4.005 1.00 0.00 N ATOM 453 CA GLU A 32 1.245 -2.514 -4.730 1.00 0.00 C ATOM 454 C GLU A 32 0.329 -3.734 -4.763 1.00 0.00 C ATOM 455 O GLU A 32 -0.895 -3.605 -4.775 1.00 0.00 O ATOM 456 CB GLU A 32 1.562 -2.062 -6.157 1.00 0.00 C ATOM 457 CG GLU A 32 2.299 -0.735 -6.225 1.00 0.00 C ATOM 458 CD GLU A 32 1.701 0.213 -7.246 1.00 0.00 C ATOM 459 OE1 GLU A 32 0.464 0.391 -7.236 1.00 0.00 O ATOM 460 OE2 GLU A 32 2.467 0.778 -8.054 1.00 0.00 O ATOM 0 H GLU A 32 3.292 -2.951 -4.600 1.00 0.00 H new ATOM 0 HA GLU A 32 0.730 -1.708 -4.207 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.164 -2.828 -6.647 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.631 -1.980 -6.719 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.281 -0.263 -5.243 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.345 -0.917 -6.472 1.00 0.00 H new ATOM 467 N ARG A 33 0.932 -4.918 -4.777 1.00 0.00 N ATOM 468 CA ARG A 33 0.172 -6.162 -4.811 1.00 0.00 C ATOM 469 C ARG A 33 -0.483 -6.435 -3.460 1.00 0.00 C ATOM 470 O ARG A 33 -1.577 -6.996 -3.390 1.00 0.00 O ATOM 471 CB ARG A 33 1.082 -7.331 -5.194 1.00 0.00 C ATOM 472 CG ARG A 33 2.277 -7.500 -4.270 1.00 0.00 C ATOM 473 CD ARG A 33 3.086 -8.738 -4.627 1.00 0.00 C ATOM 474 NE ARG A 33 2.374 -9.970 -4.301 1.00 0.00 N ATOM 475 CZ ARG A 33 2.789 -11.178 -4.665 1.00 0.00 C ATOM 476 NH1 ARG A 33 3.908 -11.314 -5.365 1.00 0.00 N ATOM 477 NH2 ARG A 33 2.086 -12.252 -4.330 1.00 0.00 N ATOM 0 H ARG A 33 1.944 -5.042 -4.765 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.611 -6.060 -5.562 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.498 -8.251 -5.191 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.439 -7.184 -6.213 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.914 -6.618 -4.332 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.933 -7.574 -3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.318 -8.725 -5.692 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.036 -8.716 -4.093 1.00 0.00 H new ATOM 0 HE ARG A 33 1.510 -9.899 -3.764 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.451 -10.490 -5.624 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.225 -12.242 -5.644 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.225 -12.151 -3.792 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.406 -13.179 -4.610 1.00 0.00 H new ATOM 491 N THR A 34 0.194 -6.036 -2.388 1.00 0.00 N ATOM 492 CA THR A 34 -0.320 -6.239 -1.040 1.00 0.00 C ATOM 493 C THR A 34 -1.607 -5.452 -0.818 1.00 0.00 C ATOM 494 O THR A 34 -2.428 -5.811 0.026 1.00 0.00 O ATOM 495 CB THR A 34 0.713 -5.823 0.024 1.00 0.00 C ATOM 496 OG1 THR A 34 1.011 -4.428 -0.102 1.00 0.00 O ATOM 497 CG2 THR A 34 1.991 -6.635 -0.116 1.00 0.00 C ATOM 0 H THR A 34 1.100 -5.570 -2.428 1.00 0.00 H new ATOM 0 HA THR A 34 -0.527 -7.304 -0.938 1.00 0.00 H new ATOM 0 HB THR A 34 0.286 -6.015 1.008 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.018 -4.179 -1.050 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.705 -6.323 0.646 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.765 -7.694 0.010 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.420 -6.471 -1.104 1.00 0.00 H new ATOM 505 N HIS A 35 -1.776 -4.377 -1.581 1.00 0.00 N ATOM 506 CA HIS A 35 -2.965 -3.540 -1.469 1.00 0.00 C ATOM 507 C HIS A 35 -4.214 -4.310 -1.887 1.00 0.00 C ATOM 508 O HIS A 35 -4.580 -4.327 -3.061 1.00 0.00 O ATOM 509 CB HIS A 35 -2.814 -2.285 -2.329 1.00 0.00 C ATOM 510 CG HIS A 35 -2.118 -1.159 -1.628 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.680 -0.465 -0.576 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.899 -0.607 -1.832 1.00 0.00 C ATOM 513 CE1 HIS A 35 -1.837 0.465 -0.165 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.748 0.400 -0.910 1.00 0.00 N ATOM 0 H HIS A 35 -1.105 -4.065 -2.283 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.074 -3.245 -0.425 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.259 -2.538 -3.232 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.802 -1.950 -2.645 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.602 -0.642 -0.178 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.179 -0.903 -2.580 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.009 1.161 0.643 1.00 0.00 H new