USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 Single : B 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 ASN : amide:sc= -0.0336 K(o=-0.034,f=-0.82) USER MOD Single : B 23 GLN : amide:sc= 0 X(o=0,f=-0.088) USER MOD Single : B 24 GLN : amide:sc= -0.942 K(o=-0.94,f=-1.8) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= -0.0383 X(o=-0.038,f=-0.088) USER MOD Single : B 30 THR OG1 : rot 35:sc= 0.535 USER MOD Single : B 32 HIS : no HD1:sc= -0.0835 X(o=-0.083,f=0.012) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO B 11 12.201 5.015 4.222 1.00 0.00 N ATOM 122 CA PRO B 11 11.765 5.482 2.903 1.00 0.00 C ATOM 123 C PRO B 11 10.206 5.446 3.036 1.00 0.00 C ATOM 124 O PRO B 11 9.469 4.889 2.218 1.00 0.00 O ATOM 125 CB PRO B 11 12.292 4.461 1.892 1.00 0.00 C ATOM 126 CG PRO B 11 12.333 3.169 2.706 1.00 0.00 C ATOM 127 CD PRO B 11 12.759 3.674 4.083 1.00 0.00 C ATOM 0 HA PRO B 11 12.111 6.466 2.587 1.00 0.00 H new ATOM 0 HB2 PRO B 11 11.635 4.373 1.026 1.00 0.00 H new ATOM 0 HB3 PRO B 11 13.278 4.735 1.517 1.00 0.00 H new ATOM 0 HG2 PRO B 11 11.362 2.674 2.735 1.00 0.00 H new ATOM 0 HG3 PRO B 11 13.044 2.451 2.297 1.00 0.00 H new ATOM 0 HD2 PRO B 11 12.389 3.016 4.869 1.00 0.00 H new ATOM 0 HD3 PRO B 11 13.845 3.695 4.170 1.00 0.00 H new ATOM 135 N VAL B 12 9.699 5.934 4.174 1.00 0.00 N ATOM 136 CA VAL B 12 8.331 5.999 4.636 1.00 0.00 C ATOM 137 C VAL B 12 7.405 6.711 3.666 1.00 0.00 C ATOM 138 O VAL B 12 6.261 6.292 3.543 1.00 0.00 O ATOM 139 CB VAL B 12 8.313 6.646 6.044 1.00 0.00 C ATOM 140 CG1 VAL B 12 6.925 6.643 6.691 1.00 0.00 C ATOM 141 CG2 VAL B 12 9.223 5.909 7.042 1.00 0.00 C ATOM 0 H VAL B 12 10.326 6.339 4.869 1.00 0.00 H new ATOM 0 HA VAL B 12 7.939 4.984 4.696 1.00 0.00 H new ATOM 0 HB VAL B 12 8.657 7.664 5.860 1.00 0.00 H new ATOM 0 HG11 VAL B 12 6.981 7.110 7.674 1.00 0.00 H new ATOM 0 HG12 VAL B 12 6.230 7.201 6.064 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.575 5.616 6.796 1.00 0.00 H new ATOM 0 HG21 VAL B 12 9.174 6.403 8.012 1.00 0.00 H new ATOM 0 HG22 VAL B 12 8.891 4.876 7.143 1.00 0.00 H new ATOM 0 HG23 VAL B 12 10.250 5.925 6.678 1.00 0.00 H new ATOM 151 N GLU B 13 7.850 7.740 2.946 1.00 0.00 N ATOM 152 CA GLU B 13 6.974 8.463 2.024 1.00 0.00 C ATOM 153 C GLU B 13 6.705 7.703 0.720 1.00 0.00 C ATOM 154 O GLU B 13 6.042 8.209 -0.190 1.00 0.00 O ATOM 155 CB GLU B 13 7.501 9.894 1.830 1.00 0.00 C ATOM 156 CG GLU B 13 7.402 10.676 3.155 1.00 0.00 C ATOM 157 CD GLU B 13 8.101 12.033 3.122 1.00 0.00 C ATOM 158 OE1 GLU B 13 7.639 12.920 2.366 1.00 0.00 O ATOM 159 OE2 GLU B 13 8.890 12.318 4.049 1.00 0.00 O ATOM 0 H GLU B 13 8.807 8.091 2.983 1.00 0.00 H new ATOM 0 HA GLU B 13 5.983 8.539 2.472 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.537 9.866 1.491 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.925 10.401 1.055 1.00 0.00 H new ATOM 0 HG2 GLU B 13 6.351 10.825 3.401 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.834 10.074 3.955 1.00 0.00 H new ATOM 166 N ASP B 14 7.194 6.472 0.649 1.00 0.00 N ATOM 167 CA ASP B 14 7.048 5.529 -0.440 1.00 0.00 C ATOM 168 C ASP B 14 6.365 4.314 0.176 1.00 0.00 C ATOM 169 O ASP B 14 5.254 3.976 -0.221 1.00 0.00 O ATOM 170 CB ASP B 14 8.396 5.177 -1.069 1.00 0.00 C ATOM 171 CG ASP B 14 8.823 6.216 -2.093 1.00 0.00 C ATOM 172 OD1 ASP B 14 8.281 6.184 -3.221 1.00 0.00 O ATOM 173 OD2 ASP B 14 9.604 7.137 -1.753 1.00 0.00 O ATOM 0 H ASP B 14 7.745 6.082 1.413 1.00 0.00 H new ATOM 0 HA ASP B 14 6.460 5.943 -1.259 1.00 0.00 H new ATOM 0 HB2 ASP B 14 9.154 5.101 -0.289 1.00 0.00 H new ATOM 0 HB3 ASP B 14 8.331 4.199 -1.547 1.00 0.00 H new ATOM 178 N LEU B 15 6.909 3.804 1.289 1.00 0.00 N ATOM 179 CA LEU B 15 6.371 2.655 2.001 1.00 0.00 C ATOM 180 C LEU B 15 4.926 2.882 2.454 1.00 0.00 C ATOM 181 O LEU B 15 4.100 1.990 2.265 1.00 0.00 O ATOM 182 CB LEU B 15 7.265 2.327 3.210 1.00 0.00 C ATOM 183 CG LEU B 15 6.806 1.069 3.974 1.00 0.00 C ATOM 184 CD1 LEU B 15 7.120 -0.207 3.185 1.00 0.00 C ATOM 185 CD2 LEU B 15 7.481 1.011 5.346 1.00 0.00 C ATOM 0 H LEU B 15 7.749 4.190 1.721 1.00 0.00 H new ATOM 0 HA LEU B 15 6.363 1.811 1.312 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.290 2.184 2.869 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.271 3.177 3.892 1.00 0.00 H new ATOM 0 HG LEU B 15 5.726 1.131 4.104 1.00 0.00 H new ATOM 0 HD11 LEU B 15 6.784 -1.076 3.750 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.605 -0.177 2.225 1.00 0.00 H new ATOM 0 HD13 LEU B 15 8.195 -0.276 3.018 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.150 0.119 5.877 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.563 0.976 5.218 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.212 1.897 5.922 1.00 0.00 H new ATOM 197 N ILE B 16 4.610 4.003 3.123 1.00 0.00 N ATOM 198 CA ILE B 16 3.223 4.187 3.557 1.00 0.00 C ATOM 199 C ILE B 16 2.358 4.564 2.368 1.00 0.00 C ATOM 200 O ILE B 16 1.180 4.233 2.363 1.00 0.00 O ATOM 201 CB ILE B 16 3.046 5.139 4.758 1.00 0.00 C ATOM 202 CG1 ILE B 16 3.088 6.644 4.404 1.00 0.00 C ATOM 203 CG2 ILE B 16 4.017 4.710 5.875 1.00 0.00 C ATOM 204 CD1 ILE B 16 2.966 7.557 5.627 1.00 0.00 C ATOM 0 H ILE B 16 5.257 4.754 3.363 1.00 0.00 H new ATOM 0 HA ILE B 16 2.883 3.228 3.947 1.00 0.00 H new ATOM 0 HB ILE B 16 2.027 5.037 5.131 1.00 0.00 H new ATOM 0 HG12 ILE B 16 4.023 6.863 3.888 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.279 6.869 3.709 1.00 0.00 H new ATOM 0 HG21 ILE B 16 3.903 5.375 6.731 1.00 0.00 H new ATOM 0 HG22 ILE B 16 3.794 3.687 6.178 1.00 0.00 H new ATOM 0 HG23 ILE B 16 5.042 4.765 5.507 1.00 0.00 H new ATOM 0 HD11 ILE B 16 3.003 8.599 5.308 1.00 0.00 H new ATOM 0 HD12 ILE B 16 2.019 7.365 6.131 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.789 7.358 6.313 1.00 0.00 H new ATOM 216 N ARG B 17 2.925 5.212 1.343 1.00 0.00 N ATOM 217 CA ARG B 17 2.144 5.593 0.173 1.00 0.00 C ATOM 218 C ARG B 17 1.695 4.366 -0.610 1.00 0.00 C ATOM 219 O ARG B 17 0.550 4.303 -1.040 1.00 0.00 O ATOM 220 CB ARG B 17 2.997 6.552 -0.664 1.00 0.00 C ATOM 221 CG ARG B 17 2.221 7.274 -1.770 1.00 0.00 C ATOM 222 CD ARG B 17 3.189 8.108 -2.616 1.00 0.00 C ATOM 223 NE ARG B 17 3.832 9.201 -1.849 1.00 0.00 N ATOM 224 CZ ARG B 17 4.049 10.448 -2.288 1.00 0.00 C ATOM 225 NH1 ARG B 17 3.784 10.782 -3.537 1.00 0.00 N ATOM 226 NH2 ARG B 17 4.553 11.386 -1.495 1.00 0.00 N ATOM 0 H ARG B 17 3.909 5.478 1.305 1.00 0.00 H new ATOM 0 HA ARG B 17 1.226 6.101 0.469 1.00 0.00 H new ATOM 0 HB2 ARG B 17 3.444 7.295 -0.003 1.00 0.00 H new ATOM 0 HB3 ARG B 17 3.817 5.993 -1.115 1.00 0.00 H new ATOM 0 HG2 ARG B 17 1.705 6.549 -2.399 1.00 0.00 H new ATOM 0 HG3 ARG B 17 1.458 7.917 -1.332 1.00 0.00 H new ATOM 0 HD2 ARG B 17 3.960 7.456 -3.025 1.00 0.00 H new ATOM 0 HD3 ARG B 17 2.650 8.534 -3.462 1.00 0.00 H new ATOM 0 HE ARG B 17 4.137 8.984 -0.900 1.00 0.00 H new ATOM 0 HH11 ARG B 17 3.409 10.087 -4.182 1.00 0.00 H new ATOM 0 HH12 ARG B 17 3.954 11.735 -3.857 1.00 0.00 H new ATOM 0 HH21 ARG B 17 4.785 11.165 -0.527 1.00 0.00 H new ATOM 0 HH22 ARG B 17 4.709 12.328 -1.854 1.00 0.00 H new ATOM 240 N PHE B 18 2.467 3.297 -0.498 1.00 0.00 N ATOM 241 CA PHE B 18 2.194 2.021 -1.133 1.00 0.00 C ATOM 242 C PHE B 18 0.993 1.404 -0.418 1.00 0.00 C ATOM 243 O PHE B 18 0.086 0.871 -1.053 1.00 0.00 O ATOM 244 CB PHE B 18 3.438 1.118 -1.044 1.00 0.00 C ATOM 245 CG PHE B 18 3.222 -0.297 -1.546 1.00 0.00 C ATOM 246 CD1 PHE B 18 2.644 -1.265 -0.701 1.00 0.00 C ATOM 247 CD2 PHE B 18 3.560 -0.638 -2.867 1.00 0.00 C ATOM 248 CE1 PHE B 18 2.352 -2.547 -1.196 1.00 0.00 C ATOM 249 CE2 PHE B 18 3.273 -1.923 -3.360 1.00 0.00 C ATOM 250 CZ PHE B 18 2.646 -2.870 -2.531 1.00 0.00 C ATOM 0 H PHE B 18 3.325 3.295 0.053 1.00 0.00 H new ATOM 0 HA PHE B 18 1.963 2.143 -2.191 1.00 0.00 H new ATOM 0 HB2 PHE B 18 4.245 1.575 -1.617 1.00 0.00 H new ATOM 0 HB3 PHE B 18 3.768 1.076 -0.006 1.00 0.00 H new ATOM 0 HD1 PHE B 18 2.425 -1.021 0.328 1.00 0.00 H new ATOM 0 HD2 PHE B 18 4.041 0.089 -3.505 1.00 0.00 H new ATOM 0 HE1 PHE B 18 1.901 -3.285 -0.549 1.00 0.00 H new ATOM 0 HE2 PHE B 18 3.534 -2.183 -4.375 1.00 0.00 H new ATOM 0 HZ PHE B 18 2.391 -3.845 -2.920 1.00 0.00 H new ATOM 260 N TYR B 19 1.001 1.459 0.917 1.00 0.00 N ATOM 261 CA TYR B 19 -0.073 0.907 1.725 1.00 0.00 C ATOM 262 C TYR B 19 -1.343 1.738 1.578 1.00 0.00 C ATOM 263 O TYR B 19 -2.427 1.193 1.426 1.00 0.00 O ATOM 264 CB TYR B 19 0.357 0.824 3.196 1.00 0.00 C ATOM 265 CG TYR B 19 -0.349 -0.303 3.924 1.00 0.00 C ATOM 266 CD1 TYR B 19 0.106 -1.623 3.749 1.00 0.00 C ATOM 267 CD2 TYR B 19 -1.498 -0.055 4.699 1.00 0.00 C ATOM 268 CE1 TYR B 19 -0.589 -2.700 4.326 1.00 0.00 C ATOM 269 CE2 TYR B 19 -2.199 -1.126 5.281 1.00 0.00 C ATOM 270 CZ TYR B 19 -1.752 -2.452 5.087 1.00 0.00 C ATOM 271 OH TYR B 19 -2.468 -3.487 5.606 1.00 0.00 O ATOM 0 H TYR B 19 1.752 1.887 1.459 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.289 -0.101 1.371 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.435 0.674 3.252 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.140 1.770 3.692 1.00 0.00 H new ATOM 0 HD1 TYR B 19 0.996 -1.810 3.167 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -1.841 0.958 4.847 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -0.235 -3.711 4.188 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -3.079 -0.935 5.877 1.00 0.00 H new ATOM 0 HH TYR B 19 -3.237 -3.136 6.102 1.00 0.00 H new ATOM 281 N ASN B 20 -1.227 3.061 1.552 1.00 0.00 N ATOM 282 CA ASN B 20 -2.354 3.974 1.430 1.00 0.00 C ATOM 283 C ASN B 20 -3.070 3.842 0.090 1.00 0.00 C ATOM 284 O ASN B 20 -4.292 4.014 0.032 1.00 0.00 O ATOM 285 CB ASN B 20 -1.860 5.407 1.601 1.00 0.00 C ATOM 286 CG ASN B 20 -1.397 5.723 3.016 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.805 5.093 3.989 1.00 0.00 O ATOM 288 ND2 ASN B 20 -0.583 6.753 3.177 1.00 0.00 N ATOM 0 H ASN B 20 -0.327 3.537 1.617 1.00 0.00 H new ATOM 0 HA ASN B 20 -3.071 3.717 2.209 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -1.036 5.584 0.909 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -2.660 6.094 1.327 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -0.289 7.029 4.114 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -0.249 7.271 2.364 1.00 0.00 H new ATOM 295 N ASP B 21 -2.346 3.483 -0.973 1.00 0.00 N ATOM 296 CA ASP B 21 -2.906 3.318 -2.314 1.00 0.00 C ATOM 297 C ASP B 21 -3.950 2.192 -2.333 1.00 0.00 C ATOM 298 O ASP B 21 -4.891 2.242 -3.132 1.00 0.00 O ATOM 299 CB ASP B 21 -1.800 3.024 -3.348 1.00 0.00 C ATOM 300 CG ASP B 21 -0.873 4.197 -3.678 1.00 0.00 C ATOM 301 OD1 ASP B 21 -1.234 5.365 -3.398 1.00 0.00 O ATOM 302 OD2 ASP B 21 0.180 3.936 -4.319 1.00 0.00 O ATOM 0 H ASP B 21 -1.344 3.297 -0.925 1.00 0.00 H new ATOM 0 HA ASP B 21 -3.392 4.256 -2.585 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.193 2.197 -2.979 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -2.271 2.686 -4.271 1.00 0.00 H new ATOM 307 N LEU B 22 -3.852 1.220 -1.413 1.00 0.00 N ATOM 308 CA LEU B 22 -4.772 0.085 -1.299 1.00 0.00 C ATOM 309 C LEU B 22 -5.627 0.153 -0.032 1.00 0.00 C ATOM 310 O LEU B 22 -6.805 -0.194 -0.084 1.00 0.00 O ATOM 311 CB LEU B 22 -4.016 -1.253 -1.462 1.00 0.00 C ATOM 312 CG LEU B 22 -3.004 -1.615 -0.351 1.00 0.00 C ATOM 313 CD1 LEU B 22 -3.620 -2.407 0.812 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.850 -2.441 -0.918 1.00 0.00 C ATOM 0 H LEU B 22 -3.111 1.204 -0.712 1.00 0.00 H new ATOM 0 HA LEU B 22 -5.484 0.145 -2.122 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -4.752 -2.055 -1.527 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.484 -1.230 -2.413 1.00 0.00 H new ATOM 0 HG LEU B 22 -2.654 -0.658 0.036 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -2.850 -2.625 1.552 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -4.412 -1.818 1.275 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -4.036 -3.342 0.436 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.150 -2.685 -0.119 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.240 -3.362 -1.352 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -1.336 -1.867 -1.688 1.00 0.00 H new ATOM 326 N GLN B 23 -5.130 0.707 1.074 1.00 0.00 N ATOM 327 CA GLN B 23 -5.864 0.814 2.334 1.00 0.00 C ATOM 328 C GLN B 23 -7.086 1.726 2.169 1.00 0.00 C ATOM 329 O GLN B 23 -8.090 1.550 2.864 1.00 0.00 O ATOM 330 CB GLN B 23 -4.920 1.350 3.422 1.00 0.00 C ATOM 331 CG GLN B 23 -5.446 1.174 4.858 1.00 0.00 C ATOM 332 CD GLN B 23 -4.707 2.085 5.834 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.900 1.641 6.650 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.930 3.387 5.761 1.00 0.00 N ATOM 0 H GLN B 23 -4.190 1.101 1.120 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.226 -0.171 2.630 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -3.959 0.843 3.335 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -4.740 2.410 3.241 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -6.513 1.396 4.887 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -5.328 0.135 5.166 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -5.599 3.753 5.084 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.433 4.025 6.382 1.00 0.00 H new ATOM 343 N GLN B 24 -7.023 2.706 1.259 1.00 0.00 N ATOM 344 CA GLN B 24 -8.134 3.617 1.019 1.00 0.00 C ATOM 345 C GLN B 24 -9.366 2.861 0.512 1.00 0.00 C ATOM 346 O GLN B 24 -10.474 3.131 0.965 1.00 0.00 O ATOM 347 CB GLN B 24 -7.689 4.762 0.097 1.00 0.00 C ATOM 348 CG GLN B 24 -7.373 4.415 -1.368 1.00 0.00 C ATOM 349 CD GLN B 24 -8.614 4.218 -2.240 1.00 0.00 C ATOM 350 OE1 GLN B 24 -9.697 4.725 -1.971 1.00 0.00 O ATOM 351 NE2 GLN B 24 -8.511 3.372 -3.244 1.00 0.00 N ATOM 0 H GLN B 24 -6.205 2.884 0.676 1.00 0.00 H new ATOM 0 HA GLN B 24 -8.439 4.075 1.960 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -8.472 5.520 0.101 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -6.801 5.219 0.533 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -6.763 5.210 -1.796 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -6.774 3.505 -1.394 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -7.609 2.951 -3.466 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -9.334 3.137 -3.800 1.00 0.00 H new ATOM 360 N TYR B 25 -9.138 1.857 -0.339 1.00 0.00 N ATOM 361 CA TYR B 25 -10.160 1.009 -0.940 1.00 0.00 C ATOM 362 C TYR B 25 -10.987 0.369 0.159 1.00 0.00 C ATOM 363 O TYR B 25 -12.152 0.702 0.292 1.00 0.00 O ATOM 364 CB TYR B 25 -9.521 -0.029 -1.874 1.00 0.00 C ATOM 365 CG TYR B 25 -10.514 -0.748 -2.764 1.00 0.00 C ATOM 366 CD1 TYR B 25 -11.177 -1.907 -2.313 1.00 0.00 C ATOM 367 CD2 TYR B 25 -10.794 -0.237 -4.046 1.00 0.00 C ATOM 368 CE1 TYR B 25 -12.127 -2.541 -3.133 1.00 0.00 C ATOM 369 CE2 TYR B 25 -11.728 -0.879 -4.876 1.00 0.00 C ATOM 370 CZ TYR B 25 -12.411 -2.025 -4.416 1.00 0.00 C ATOM 371 OH TYR B 25 -13.344 -2.627 -5.196 1.00 0.00 O ATOM 0 H TYR B 25 -8.196 1.606 -0.638 1.00 0.00 H new ATOM 0 HA TYR B 25 -10.827 1.611 -1.557 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -8.780 0.468 -2.500 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -8.988 -0.765 -1.272 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -10.955 -2.309 -1.336 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -10.289 0.652 -4.393 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -12.640 -3.424 -2.781 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -11.923 -0.495 -5.866 1.00 0.00 H new ATOM 0 HH TYR B 25 -13.419 -2.146 -6.047 1.00 0.00 H new ATOM 381 N LEU B 26 -10.400 -0.430 1.047 1.00 0.00 N ATOM 382 CA LEU B 26 -11.139 -1.071 2.116 1.00 0.00 C ATOM 383 C LEU B 26 -11.896 -0.079 3.009 1.00 0.00 C ATOM 384 O LEU B 26 -13.052 -0.313 3.374 1.00 0.00 O ATOM 385 CB LEU B 26 -10.130 -1.975 2.853 1.00 0.00 C ATOM 386 CG LEU B 26 -9.582 -1.511 4.223 1.00 0.00 C ATOM 387 CD1 LEU B 26 -10.526 -1.774 5.403 1.00 0.00 C ATOM 388 CD2 LEU B 26 -8.257 -2.228 4.491 1.00 0.00 C ATOM 0 H LEU B 26 -9.403 -0.646 1.041 1.00 0.00 H new ATOM 0 HA LEU B 26 -11.953 -1.681 1.725 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -10.601 -2.947 2.997 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -9.278 -2.128 2.191 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.463 -0.430 4.155 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -10.065 -1.419 6.324 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -11.466 -1.247 5.241 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -10.719 -2.844 5.483 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -7.859 -1.910 5.455 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -8.423 -3.305 4.505 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -7.544 -1.981 3.705 1.00 0.00 H new ATOM 400 N ASN B 27 -11.280 1.074 3.264 1.00 0.00 N ATOM 401 CA ASN B 27 -11.809 2.140 4.104 1.00 0.00 C ATOM 402 C ASN B 27 -12.968 2.934 3.519 1.00 0.00 C ATOM 403 O ASN B 27 -13.716 3.533 4.287 1.00 0.00 O ATOM 404 CB ASN B 27 -10.674 3.120 4.363 1.00 0.00 C ATOM 405 CG ASN B 27 -11.015 4.105 5.468 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.390 3.704 6.566 1.00 0.00 O ATOM 407 ND2 ASN B 27 -10.710 5.374 5.272 1.00 0.00 N ATOM 0 H ASN B 27 -10.364 1.297 2.875 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.201 1.651 4.996 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -9.773 2.569 4.634 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.450 3.666 3.447 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -10.784 6.041 6.040 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -10.400 5.688 4.352 1.00 0.00 H new ATOM 414 N VAL B 28 -13.178 2.866 2.207 1.00 0.00 N ATOM 415 CA VAL B 28 -14.249 3.609 1.533 1.00 0.00 C ATOM 416 C VAL B 28 -15.149 2.747 0.652 1.00 0.00 C ATOM 417 O VAL B 28 -16.350 3.003 0.568 1.00 0.00 O ATOM 418 CB VAL B 28 -13.632 4.805 0.761 1.00 0.00 C ATOM 419 CG1 VAL B 28 -14.694 5.688 0.088 1.00 0.00 C ATOM 420 CG2 VAL B 28 -12.791 5.715 1.678 1.00 0.00 C ATOM 0 H VAL B 28 -12.613 2.296 1.578 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.922 3.985 2.303 1.00 0.00 H new ATOM 0 HB VAL B 28 -13.000 4.347 0.000 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -14.205 6.509 -0.437 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -15.266 5.092 -0.623 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -15.365 6.091 0.846 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -12.379 6.538 1.095 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -13.422 6.113 2.473 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -11.977 5.138 2.116 1.00 0.00 H new ATOM 430 N VAL B 29 -14.644 1.683 0.051 1.00 0.00 N ATOM 431 CA VAL B 29 -15.438 0.830 -0.801 1.00 0.00 C ATOM 432 C VAL B 29 -16.298 -0.064 0.070 1.00 0.00 C ATOM 433 O VAL B 29 -17.509 0.123 0.186 1.00 0.00 O ATOM 434 CB VAL B 29 -14.550 0.144 -1.860 1.00 0.00 C ATOM 435 CG1 VAL B 29 -15.316 -0.995 -2.543 1.00 0.00 C ATOM 436 CG2 VAL B 29 -14.137 1.196 -2.900 1.00 0.00 C ATOM 0 H VAL B 29 -13.671 1.391 0.143 1.00 0.00 H new ATOM 0 HA VAL B 29 -16.147 1.393 -1.408 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.667 -0.280 -1.382 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -14.676 -1.469 -3.287 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -15.613 -1.732 -1.797 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -16.205 -0.595 -3.031 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -13.508 0.730 -3.658 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -15.028 1.610 -3.372 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -13.582 1.995 -2.409 1.00 0.00 H new ATOM 446 N THR B 30 -15.665 -0.978 0.779 1.00 0.00 N ATOM 447 CA THR B 30 -16.363 -1.914 1.628 1.00 0.00 C ATOM 448 C THR B 30 -16.990 -1.234 2.839 1.00 0.00 C ATOM 449 O THR B 30 -18.018 -1.714 3.335 1.00 0.00 O ATOM 450 CB THR B 30 -15.418 -3.057 1.991 1.00 0.00 C ATOM 451 OG1 THR B 30 -14.087 -2.632 2.230 1.00 0.00 O ATOM 452 CG2 THR B 30 -15.347 -4.097 0.869 1.00 0.00 C ATOM 0 H THR B 30 -14.651 -1.090 0.780 1.00 0.00 H new ATOM 0 HA THR B 30 -17.208 -2.337 1.085 1.00 0.00 H new ATOM 0 HB THR B 30 -15.836 -3.478 2.905 1.00 0.00 H new ATOM 0 HG1 THR B 30 -14.097 -1.748 2.654 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.666 -4.898 1.158 1.00 0.00 H new ATOM 0 HG22 THR B 30 -16.340 -4.511 0.693 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.984 -3.624 -0.043 1.00 0.00 H new ATOM 460 N ARG B 31 -16.448 -0.093 3.292 1.00 0.00 N ATOM 461 CA ARG B 31 -17.023 0.602 4.446 1.00 0.00 C ATOM 462 C ARG B 31 -18.390 1.192 4.140 1.00 0.00 C ATOM 463 O ARG B 31 -19.216 1.357 5.036 1.00 0.00 O ATOM 464 CB ARG B 31 -16.043 1.664 4.956 1.00 0.00 C ATOM 465 CG ARG B 31 -16.480 2.278 6.296 1.00 0.00 C ATOM 466 CD ARG B 31 -17.090 3.684 6.152 1.00 0.00 C ATOM 467 NE ARG B 31 -17.994 4.001 7.273 1.00 0.00 N ATOM 468 CZ ARG B 31 -17.662 4.156 8.560 1.00 0.00 C ATOM 469 NH1 ARG B 31 -16.389 4.189 8.939 1.00 0.00 N ATOM 470 NH2 ARG B 31 -18.619 4.253 9.477 1.00 0.00 N ATOM 0 H ARG B 31 -15.629 0.358 2.884 1.00 0.00 H new ATOM 0 HA ARG B 31 -17.183 -0.130 5.238 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -15.056 1.217 5.071 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -15.950 2.455 4.211 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -17.209 1.620 6.769 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -15.619 2.330 6.962 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -16.292 4.425 6.107 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -17.638 3.749 5.212 1.00 0.00 H new ATOM 0 HE ARG B 31 -18.981 4.115 7.042 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -15.648 4.096 8.245 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -16.153 4.308 9.924 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -19.599 4.209 9.198 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -18.373 4.371 10.460 1.00 0.00 H new ATOM 484 N HIS B 32 -18.702 1.298 2.862 1.00 0.00 N ATOM 485 CA HIS B 32 -19.955 1.794 2.337 1.00 0.00 C ATOM 486 C HIS B 32 -20.809 0.582 1.966 1.00 0.00 C ATOM 487 O HIS B 32 -21.352 0.477 0.868 1.00 0.00 O ATOM 488 CB HIS B 32 -19.683 2.784 1.208 1.00 0.00 C ATOM 489 CG HIS B 32 -19.549 4.187 1.736 1.00 0.00 C ATOM 490 ND1 HIS B 32 -20.610 4.994 2.070 1.00 0.00 N ATOM 491 CD2 HIS B 32 -18.402 4.828 2.121 1.00 0.00 C ATOM 492 CE1 HIS B 32 -20.113 6.098 2.645 1.00 0.00 C ATOM 493 NE2 HIS B 32 -18.770 6.060 2.665 1.00 0.00 N ATOM 0 H HIS B 32 -18.052 1.025 2.125 1.00 0.00 H new ATOM 0 HA HIS B 32 -20.527 2.368 3.066 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -18.770 2.501 0.684 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -20.494 2.742 0.481 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -17.395 4.449 2.022 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -20.710 6.907 3.038 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -18.143 6.787 3.009 1.00 0.00 H new ATOM 501 N ARG B 33 -20.818 -0.390 2.886 1.00 0.00 N ATOM 502 CA ARG B 33 -21.537 -1.654 2.855 1.00 0.00 C ATOM 503 C ARG B 33 -21.509 -2.298 1.469 1.00 0.00 C ATOM 504 O ARG B 33 -22.558 -2.603 0.894 1.00 0.00 O ATOM 505 CB ARG B 33 -22.937 -1.411 3.447 1.00 0.00 C ATOM 506 CG ARG B 33 -22.876 -0.807 4.870 1.00 0.00 C ATOM 507 CD ARG B 33 -24.254 -0.368 5.361 1.00 0.00 C ATOM 508 NE ARG B 33 -25.184 -1.494 5.502 1.00 0.00 N ATOM 509 CZ ARG B 33 -26.512 -1.419 5.365 1.00 0.00 C ATOM 510 NH1 ARG B 33 -27.117 -0.243 5.202 1.00 0.00 N ATOM 511 NH2 ARG B 33 -27.232 -2.534 5.427 1.00 0.00 N ATOM 0 H ARG B 33 -20.272 -0.297 3.743 1.00 0.00 H new ATOM 0 HA ARG B 33 -21.046 -2.404 3.475 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -23.494 -0.740 2.793 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -23.485 -2.353 3.478 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -22.462 -1.543 5.559 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -22.200 0.048 4.873 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -24.150 0.136 6.322 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -24.671 0.358 4.663 1.00 0.00 H new ATOM 0 HE ARG B 33 -24.786 -2.407 5.722 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -26.566 0.615 5.180 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -28.131 -0.201 5.099 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -26.771 -3.431 5.577 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -28.246 -2.493 5.324 1.00 0.00 H new ATOM 525 N TYR B 34 -20.304 -2.505 0.938 1.00 0.00 N ATOM 526 CA TYR B 34 -20.066 -3.114 -0.365 1.00 0.00 C ATOM 527 C TYR B 34 -19.369 -4.458 -0.121 1.00 0.00 C ATOM 528 O TYR B 34 -19.059 -4.806 1.019 1.00 0.00 O ATOM 529 CB TYR B 34 -19.253 -2.133 -1.224 1.00 0.00 C ATOM 530 CG TYR B 34 -19.243 -2.401 -2.715 1.00 0.00 C ATOM 531 CD1 TYR B 34 -20.338 -2.014 -3.515 1.00 0.00 C ATOM 532 CD2 TYR B 34 -18.108 -2.972 -3.317 1.00 0.00 C ATOM 533 CE1 TYR B 34 -20.315 -2.226 -4.906 1.00 0.00 C ATOM 534 CE2 TYR B 34 -18.071 -3.163 -4.706 1.00 0.00 C ATOM 535 CZ TYR B 34 -19.182 -2.821 -5.504 1.00 0.00 C ATOM 536 OH TYR B 34 -19.106 -3.025 -6.848 1.00 0.00 O ATOM 0 H TYR B 34 -19.443 -2.245 1.419 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.984 -3.315 -0.918 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -19.643 -1.128 -1.059 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -18.223 -2.138 -0.868 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -21.200 -1.552 -3.057 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -17.264 -3.264 -2.709 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -21.159 -1.935 -5.513 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -17.186 -3.575 -5.167 1.00 0.00 H new ATOM 0 HH TYR B 34 -18.248 -3.445 -7.067 1.00 0.00 H new