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= 0.832 K(o=0.83,f=0) USER MOD Single : B 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 24 GLN : amide:sc= -0.148 X(o=-0.15,f=-0.15) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : B 30 THR OG1 : rot -111:sc= 1.3 USER MOD Single : B 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO B 11 13.609 0.807 -0.666 1.00 0.00 N ATOM 122 CA PRO B 11 12.629 1.868 -0.579 1.00 0.00 C ATOM 123 C PRO B 11 11.752 1.523 0.631 1.00 0.00 C ATOM 124 O PRO B 11 11.321 0.376 0.786 1.00 0.00 O ATOM 125 CB PRO B 11 11.849 1.812 -1.893 1.00 0.00 C ATOM 126 CG PRO B 11 11.940 0.345 -2.310 1.00 0.00 C ATOM 127 CD PRO B 11 13.271 -0.130 -1.726 1.00 0.00 C ATOM 0 HA PRO B 11 13.037 2.870 -0.448 1.00 0.00 H new ATOM 0 HB2 PRO B 11 10.814 2.126 -1.757 1.00 0.00 H new ATOM 0 HB3 PRO B 11 12.285 2.469 -2.645 1.00 0.00 H new ATOM 0 HG2 PRO B 11 11.104 -0.233 -1.917 1.00 0.00 H new ATOM 0 HG3 PRO B 11 11.920 0.237 -3.394 1.00 0.00 H new ATOM 0 HD2 PRO B 11 13.185 -1.144 -1.336 1.00 0.00 H new ATOM 0 HD3 PRO B 11 14.047 -0.148 -2.491 1.00 0.00 H new ATOM 135 N VAL B 12 11.484 2.483 1.507 1.00 0.00 N ATOM 136 CA VAL B 12 10.661 2.295 2.671 1.00 0.00 C ATOM 137 C VAL B 12 9.652 3.423 2.641 1.00 0.00 C ATOM 138 O VAL B 12 8.472 3.155 2.491 1.00 0.00 O ATOM 139 CB VAL B 12 11.498 2.291 3.956 1.00 0.00 C ATOM 140 CG1 VAL B 12 11.639 0.867 4.492 1.00 0.00 C ATOM 141 CG2 VAL B 12 12.880 2.945 3.884 1.00 0.00 C ATOM 0 H VAL B 12 11.846 3.432 1.416 1.00 0.00 H new ATOM 0 HA VAL B 12 10.160 1.327 2.661 1.00 0.00 H new ATOM 0 HB VAL B 12 10.928 2.927 4.633 1.00 0.00 H new ATOM 0 HG11 VAL B 12 12.235 0.879 5.404 1.00 0.00 H new ATOM 0 HG12 VAL B 12 10.651 0.461 4.710 1.00 0.00 H new ATOM 0 HG13 VAL B 12 12.131 0.244 3.745 1.00 0.00 H new ATOM 0 HG21 VAL B 12 13.367 2.875 4.857 1.00 0.00 H new ATOM 0 HG22 VAL B 12 13.486 2.433 3.137 1.00 0.00 H new ATOM 0 HG23 VAL B 12 12.772 3.994 3.607 1.00 0.00 H new ATOM 151 N GLU B 13 10.111 4.672 2.654 1.00 0.00 N ATOM 152 CA GLU B 13 9.253 5.846 2.627 1.00 0.00 C ATOM 153 C GLU B 13 8.452 5.890 1.315 1.00 0.00 C ATOM 154 O GLU B 13 7.267 6.222 1.313 1.00 0.00 O ATOM 155 CB GLU B 13 10.161 7.073 2.848 1.00 0.00 C ATOM 156 CG GLU B 13 9.460 8.185 3.630 1.00 0.00 C ATOM 157 CD GLU B 13 10.388 9.328 4.074 1.00 0.00 C ATOM 158 OE1 GLU B 13 11.526 9.083 4.553 1.00 0.00 O ATOM 159 OE2 GLU B 13 9.833 10.427 4.298 1.00 0.00 O ATOM 0 H GLU B 13 11.105 4.897 2.684 1.00 0.00 H new ATOM 0 HA GLU B 13 8.502 5.827 3.417 1.00 0.00 H new ATOM 0 HB2 GLU B 13 11.058 6.765 3.385 1.00 0.00 H new ATOM 0 HB3 GLU B 13 10.485 7.461 1.882 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.662 8.599 3.014 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.989 7.751 4.512 1.00 0.00 H new ATOM 166 N ASP B 14 9.071 5.435 0.223 1.00 0.00 N ATOM 167 CA ASP B 14 8.481 5.378 -1.114 1.00 0.00 C ATOM 168 C ASP B 14 7.596 4.137 -1.279 1.00 0.00 C ATOM 169 O ASP B 14 6.714 4.108 -2.134 1.00 0.00 O ATOM 170 CB ASP B 14 9.594 5.283 -2.170 1.00 0.00 C ATOM 171 CG ASP B 14 10.480 6.520 -2.224 1.00 0.00 C ATOM 172 OD1 ASP B 14 10.098 7.501 -2.903 1.00 0.00 O ATOM 173 OD2 ASP B 14 11.553 6.516 -1.580 1.00 0.00 O ATOM 0 H ASP B 14 10.029 5.085 0.247 1.00 0.00 H new ATOM 0 HA ASP B 14 7.884 6.281 -1.244 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.212 4.411 -1.959 1.00 0.00 H new ATOM 0 HB3 ASP B 14 9.143 5.124 -3.150 1.00 0.00 H new ATOM 178 N LEU B 15 7.860 3.084 -0.503 1.00 0.00 N ATOM 179 CA LEU B 15 7.143 1.815 -0.540 1.00 0.00 C ATOM 180 C LEU B 15 5.871 1.858 0.303 1.00 0.00 C ATOM 181 O LEU B 15 4.798 1.492 -0.173 1.00 0.00 O ATOM 182 CB LEU B 15 8.109 0.709 -0.078 1.00 0.00 C ATOM 183 CG LEU B 15 7.467 -0.694 -0.078 1.00 0.00 C ATOM 184 CD1 LEU B 15 8.467 -1.744 -0.577 1.00 0.00 C ATOM 185 CD2 LEU B 15 6.970 -1.079 1.322 1.00 0.00 C ATOM 0 H LEU B 15 8.606 3.095 0.192 1.00 0.00 H new ATOM 0 HA LEU B 15 6.812 1.606 -1.557 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.983 0.702 -0.730 1.00 0.00 H new ATOM 0 HB3 LEU B 15 8.463 0.940 0.927 1.00 0.00 H new ATOM 0 HG LEU B 15 6.611 -0.664 -0.753 1.00 0.00 H new ATOM 0 HD11 LEU B 15 7.996 -2.727 -0.570 1.00 0.00 H new ATOM 0 HD12 LEU B 15 8.777 -1.497 -1.592 1.00 0.00 H new ATOM 0 HD13 LEU B 15 9.340 -1.755 0.076 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.523 -2.073 1.289 1.00 0.00 H new ATOM 0 HD22 LEU B 15 7.809 -1.082 2.018 1.00 0.00 H new ATOM 0 HD23 LEU B 15 6.225 -0.357 1.655 1.00 0.00 H new ATOM 197 N ILE B 16 5.959 2.322 1.551 1.00 0.00 N ATOM 198 CA ILE B 16 4.808 2.387 2.445 1.00 0.00 C ATOM 199 C ILE B 16 3.714 3.298 1.892 1.00 0.00 C ATOM 200 O ILE B 16 2.541 3.038 2.157 1.00 0.00 O ATOM 201 CB ILE B 16 5.224 2.796 3.874 1.00 0.00 C ATOM 202 CG1 ILE B 16 5.766 4.244 3.898 1.00 0.00 C ATOM 203 CG2 ILE B 16 6.173 1.738 4.475 1.00 0.00 C ATOM 204 CD1 ILE B 16 6.513 4.636 5.169 1.00 0.00 C ATOM 0 H ILE B 16 6.827 2.661 1.966 1.00 0.00 H new ATOM 0 HA ILE B 16 4.388 1.383 2.505 1.00 0.00 H new ATOM 0 HB ILE B 16 4.351 2.814 4.527 1.00 0.00 H new ATOM 0 HG12 ILE B 16 6.433 4.379 3.047 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.930 4.930 3.760 1.00 0.00 H new ATOM 0 HG21 ILE B 16 6.460 2.037 5.483 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.666 0.774 4.513 1.00 0.00 H new ATOM 0 HG23 ILE B 16 7.065 1.654 3.854 1.00 0.00 H new ATOM 0 HD11 ILE B 16 6.853 5.668 5.088 1.00 0.00 H new ATOM 0 HD12 ILE B 16 5.847 4.540 6.027 1.00 0.00 H new ATOM 0 HD13 ILE B 16 7.374 3.980 5.302 1.00 0.00 H new ATOM 216 N ARG B 17 4.054 4.327 1.098 1.00 0.00 N ATOM 217 CA ARG B 17 3.030 5.215 0.549 1.00 0.00 C ATOM 218 C ARG B 17 2.273 4.591 -0.621 1.00 0.00 C ATOM 219 O ARG B 17 1.067 4.783 -0.757 1.00 0.00 O ATOM 220 CB ARG B 17 3.665 6.576 0.218 1.00 0.00 C ATOM 221 CG ARG B 17 4.517 6.563 -1.063 1.00 0.00 C ATOM 222 CD ARG B 17 5.160 7.916 -1.368 1.00 0.00 C ATOM 223 NE ARG B 17 6.105 8.328 -0.317 1.00 0.00 N ATOM 224 CZ ARG B 17 7.155 9.140 -0.458 1.00 0.00 C ATOM 225 NH1 ARG B 17 7.537 9.575 -1.657 1.00 0.00 N ATOM 226 NH2 ARG B 17 7.842 9.493 0.616 1.00 0.00 N ATOM 0 H ARG B 17 5.011 4.557 0.829 1.00 0.00 H new ATOM 0 HA ARG B 17 2.261 5.378 1.304 1.00 0.00 H new ATOM 0 HB2 ARG B 17 2.875 7.320 0.112 1.00 0.00 H new ATOM 0 HB3 ARG B 17 4.288 6.890 1.055 1.00 0.00 H new ATOM 0 HG2 ARG B 17 5.299 5.810 -0.965 1.00 0.00 H new ATOM 0 HG3 ARG B 17 3.892 6.266 -1.905 1.00 0.00 H new ATOM 0 HD2 ARG B 17 5.682 7.862 -2.324 1.00 0.00 H new ATOM 0 HD3 ARG B 17 4.382 8.672 -1.472 1.00 0.00 H new ATOM 0 HE ARG B 17 5.940 7.954 0.617 1.00 0.00 H new ATOM 0 HH11 ARG B 17 7.024 9.288 -2.491 1.00 0.00 H new ATOM 0 HH12 ARG B 17 8.342 10.195 -1.742 1.00 0.00 H new ATOM 0 HH21 ARG B 17 7.567 9.145 1.535 1.00 0.00 H new ATOM 0 HH22 ARG B 17 8.647 10.113 0.526 1.00 0.00 H new ATOM 240 N PHE B 18 2.929 3.669 -1.312 1.00 0.00 N ATOM 241 CA PHE B 18 2.342 2.956 -2.440 1.00 0.00 C ATOM 242 C PHE B 18 1.330 1.945 -1.893 1.00 0.00 C ATOM 243 O PHE B 18 0.334 1.639 -2.547 1.00 0.00 O ATOM 244 CB PHE B 18 3.443 2.297 -3.298 1.00 0.00 C ATOM 245 CG PHE B 18 2.955 1.543 -4.530 1.00 0.00 C ATOM 246 CD1 PHE B 18 2.144 2.177 -5.490 1.00 0.00 C ATOM 247 CD2 PHE B 18 3.298 0.193 -4.722 1.00 0.00 C ATOM 248 CE1 PHE B 18 1.630 1.462 -6.585 1.00 0.00 C ATOM 249 CE2 PHE B 18 2.771 -0.531 -5.808 1.00 0.00 C ATOM 250 CZ PHE B 18 1.921 0.097 -6.731 1.00 0.00 C ATOM 0 H PHE B 18 3.889 3.393 -1.105 1.00 0.00 H new ATOM 0 HA PHE B 18 1.818 3.645 -3.102 1.00 0.00 H new ATOM 0 HB2 PHE B 18 4.140 3.071 -3.620 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.003 1.605 -2.669 1.00 0.00 H new ATOM 0 HD1 PHE B 18 1.914 3.227 -5.384 1.00 0.00 H new ATOM 0 HD2 PHE B 18 3.971 -0.292 -4.031 1.00 0.00 H new ATOM 0 HE1 PHE B 18 1.011 1.963 -7.314 1.00 0.00 H new ATOM 0 HE2 PHE B 18 3.022 -1.574 -5.931 1.00 0.00 H new ATOM 0 HZ PHE B 18 1.494 -0.466 -7.548 1.00 0.00 H new ATOM 260 N TYR B 19 1.540 1.479 -0.658 1.00 0.00 N ATOM 261 CA TYR B 19 0.681 0.525 0.024 1.00 0.00 C ATOM 262 C TYR B 19 -0.422 1.212 0.824 1.00 0.00 C ATOM 263 O TYR B 19 -1.556 0.743 0.851 1.00 0.00 O ATOM 264 CB TYR B 19 1.545 -0.312 0.962 1.00 0.00 C ATOM 265 CG TYR B 19 0.948 -1.670 1.249 1.00 0.00 C ATOM 266 CD1 TYR B 19 0.921 -2.652 0.242 1.00 0.00 C ATOM 267 CD2 TYR B 19 0.449 -1.970 2.526 1.00 0.00 C ATOM 268 CE1 TYR B 19 0.394 -3.928 0.504 1.00 0.00 C ATOM 269 CE2 TYR B 19 -0.027 -3.259 2.809 1.00 0.00 C ATOM 270 CZ TYR B 19 -0.077 -4.234 1.796 1.00 0.00 C ATOM 271 OH TYR B 19 -0.589 -5.456 2.086 1.00 0.00 O ATOM 0 H TYR B 19 2.339 1.769 -0.094 1.00 0.00 H new ATOM 0 HA TYR B 19 0.195 -0.099 -0.726 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.534 -0.440 0.521 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.682 0.226 1.900 1.00 0.00 H new ATOM 0 HD1 TYR B 19 1.308 -2.423 -0.740 1.00 0.00 H new ATOM 0 HD2 TYR B 19 0.431 -1.208 3.291 1.00 0.00 H new ATOM 0 HE1 TYR B 19 0.350 -4.669 -0.280 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -0.356 -3.504 3.808 1.00 0.00 H new ATOM 0 HH TYR B 19 -0.861 -5.482 3.027 1.00 0.00 H new ATOM 281 N ASN B 20 -0.115 2.342 1.465 1.00 0.00 N ATOM 282 CA ASN B 20 -1.089 3.081 2.268 1.00 0.00 C ATOM 283 C ASN B 20 -2.246 3.584 1.419 1.00 0.00 C ATOM 284 O ASN B 20 -3.375 3.627 1.901 1.00 0.00 O ATOM 285 CB ASN B 20 -0.440 4.240 3.030 1.00 0.00 C ATOM 286 CG ASN B 20 -0.099 3.790 4.436 1.00 0.00 C ATOM 287 OD1 ASN B 20 -0.897 3.937 5.353 1.00 0.00 O ATOM 288 ND2 ASN B 20 1.042 3.143 4.628 1.00 0.00 N ATOM 0 H ASN B 20 0.811 2.768 1.442 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.485 2.380 3.002 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.461 4.570 2.513 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -1.118 5.093 3.064 1.00 0.00 H new ATOM 0 HD21 ASN B 20 1.263 2.761 5.548 1.00 0.00 H new ATOM 0 HD22 ASN B 20 1.699 3.027 3.856 1.00 0.00 H new ATOM 295 N ASP B 21 -2.022 3.851 0.133 1.00 0.00 N ATOM 296 CA ASP B 21 -3.105 4.309 -0.729 1.00 0.00 C ATOM 297 C ASP B 21 -4.127 3.179 -0.948 1.00 0.00 C ATOM 298 O ASP B 21 -5.280 3.446 -1.294 1.00 0.00 O ATOM 299 CB ASP B 21 -2.559 4.918 -2.027 1.00 0.00 C ATOM 300 CG ASP B 21 -2.012 6.344 -1.857 1.00 0.00 C ATOM 301 OD1 ASP B 21 -2.262 7.008 -0.821 1.00 0.00 O ATOM 302 OD2 ASP B 21 -1.251 6.795 -2.748 1.00 0.00 O ATOM 0 H ASP B 21 -1.116 3.760 -0.327 1.00 0.00 H new ATOM 0 HA ASP B 21 -3.645 5.118 -0.236 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.766 4.278 -2.413 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -3.352 4.929 -2.775 1.00 0.00 H new ATOM 307 N LEU B 22 -3.769 1.916 -0.671 1.00 0.00 N ATOM 308 CA LEU B 22 -4.656 0.758 -0.799 1.00 0.00 C ATOM 309 C LEU B 22 -5.628 0.712 0.390 1.00 0.00 C ATOM 310 O LEU B 22 -6.598 -0.050 0.371 1.00 0.00 O ATOM 311 CB LEU B 22 -3.879 -0.568 -0.848 1.00 0.00 C ATOM 312 CG LEU B 22 -2.751 -0.661 -1.893 1.00 0.00 C ATOM 313 CD1 LEU B 22 -2.060 -2.015 -1.725 1.00 0.00 C ATOM 314 CD2 LEU B 22 -3.262 -0.524 -3.330 1.00 0.00 C ATOM 0 H LEU B 22 -2.834 1.670 -0.345 1.00 0.00 H new ATOM 0 HA LEU B 22 -5.198 0.873 -1.738 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -3.448 -0.749 0.137 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -4.589 -1.373 -1.038 1.00 0.00 H new ATOM 0 HG LEU B 22 -2.061 0.166 -1.724 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -1.256 -2.106 -2.455 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -1.647 -2.091 -0.719 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -2.784 -2.815 -1.881 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -2.424 -0.597 -4.023 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -3.977 -1.320 -3.540 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -3.750 0.443 -3.452 1.00 0.00 H new ATOM 326 N GLN B 23 -5.355 1.453 1.473 1.00 0.00 N ATOM 327 CA GLN B 23 -6.219 1.517 2.657 1.00 0.00 C ATOM 328 C GLN B 23 -7.561 2.114 2.243 1.00 0.00 C ATOM 329 O GLN B 23 -8.591 1.751 2.808 1.00 0.00 O ATOM 330 CB GLN B 23 -5.570 2.375 3.750 1.00 0.00 C ATOM 331 CG GLN B 23 -4.229 1.813 4.245 1.00 0.00 C ATOM 332 CD GLN B 23 -4.409 0.782 5.347 1.00 0.00 C ATOM 333 OE1 GLN B 23 -4.207 1.093 6.516 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.692 -0.473 5.030 1.00 0.00 N ATOM 0 H GLN B 23 -4.518 2.031 1.551 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.366 0.515 3.061 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -5.414 3.383 3.367 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.256 2.457 4.593 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -3.697 1.359 3.409 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.608 2.630 4.612 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -4.859 -0.728 4.057 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.742 -1.184 5.759 1.00 0.00 H new ATOM 343 N GLN B 24 -7.551 2.969 1.215 1.00 0.00 N ATOM 344 CA GLN B 24 -8.732 3.606 0.675 1.00 0.00 C ATOM 345 C GLN B 24 -9.706 2.539 0.194 1.00 0.00 C ATOM 346 O GLN B 24 -10.901 2.688 0.408 1.00 0.00 O ATOM 347 CB GLN B 24 -8.336 4.516 -0.487 1.00 0.00 C ATOM 348 CG GLN B 24 -7.569 5.762 -0.031 1.00 0.00 C ATOM 349 CD GLN B 24 -8.499 6.694 0.734 1.00 0.00 C ATOM 350 OE1 GLN B 24 -9.442 7.229 0.149 1.00 0.00 O ATOM 351 NE2 GLN B 24 -8.283 6.890 2.021 1.00 0.00 N ATOM 0 H GLN B 24 -6.694 3.237 0.731 1.00 0.00 H new ATOM 0 HA GLN B 24 -9.212 4.206 1.448 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -7.721 3.954 -1.190 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -9.233 4.824 -1.024 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -6.730 5.472 0.602 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -7.152 6.279 -0.895 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -7.495 6.435 2.481 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -8.904 7.497 2.556 1.00 0.00 H new ATOM 360 N TYR B 25 -9.225 1.457 -0.428 1.00 0.00 N ATOM 361 CA TYR B 25 -10.095 0.391 -0.898 1.00 0.00 C ATOM 362 C TYR B 25 -10.810 -0.206 0.301 1.00 0.00 C ATOM 363 O TYR B 25 -12.027 -0.129 0.382 1.00 0.00 O ATOM 364 CB TYR B 25 -9.295 -0.654 -1.687 1.00 0.00 C ATOM 365 CG TYR B 25 -10.161 -1.525 -2.575 1.00 0.00 C ATOM 366 CD1 TYR B 25 -10.841 -0.926 -3.649 1.00 0.00 C ATOM 367 CD2 TYR B 25 -10.286 -2.911 -2.355 1.00 0.00 C ATOM 368 CE1 TYR B 25 -11.608 -1.700 -4.532 1.00 0.00 C ATOM 369 CE2 TYR B 25 -11.083 -3.691 -3.215 1.00 0.00 C ATOM 370 CZ TYR B 25 -11.729 -3.091 -4.321 1.00 0.00 C ATOM 371 OH TYR B 25 -12.449 -3.850 -5.187 1.00 0.00 O ATOM 0 H TYR B 25 -8.234 1.303 -0.615 1.00 0.00 H new ATOM 0 HA TYR B 25 -10.842 0.784 -1.588 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -8.552 -0.145 -2.302 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -8.750 -1.288 -0.988 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -10.772 0.142 -3.796 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -9.771 -3.375 -1.527 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -12.104 -1.234 -5.370 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -11.201 -4.748 -3.030 1.00 0.00 H new ATOM 0 HH TYR B 25 -12.430 -4.786 -4.896 1.00 0.00 H new ATOM 381 N LEU B 26 -10.083 -0.688 1.303 1.00 0.00 N ATOM 382 CA LEU B 26 -10.697 -1.281 2.486 1.00 0.00 C ATOM 383 C LEU B 26 -11.583 -0.289 3.262 1.00 0.00 C ATOM 384 O LEU B 26 -12.496 -0.728 3.953 1.00 0.00 O ATOM 385 CB LEU B 26 -9.566 -1.936 3.331 1.00 0.00 C ATOM 386 CG LEU B 26 -9.526 -1.635 4.848 1.00 0.00 C ATOM 387 CD1 LEU B 26 -10.480 -2.532 5.652 1.00 0.00 C ATOM 388 CD2 LEU B 26 -8.113 -1.843 5.401 1.00 0.00 C ATOM 0 H LEU B 26 -9.063 -0.680 1.319 1.00 0.00 H new ATOM 0 HA LEU B 26 -11.403 -2.058 2.195 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -9.639 -3.016 3.207 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -8.611 -1.630 2.905 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.839 -0.597 4.957 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -10.412 -2.279 6.710 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -11.502 -2.378 5.307 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -10.203 -3.577 5.510 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -8.105 -1.626 6.469 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -7.807 -2.876 5.238 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -7.420 -1.174 4.890 1.00 0.00 H new ATOM 400 N ASN B 27 -11.440 1.023 3.065 1.00 0.00 N ATOM 401 CA ASN B 27 -12.224 2.041 3.764 1.00 0.00 C ATOM 402 C ASN B 27 -13.433 2.568 2.997 1.00 0.00 C ATOM 403 O ASN B 27 -14.444 2.890 3.617 1.00 0.00 O ATOM 404 CB ASN B 27 -11.272 3.198 4.090 1.00 0.00 C ATOM 405 CG ASN B 27 -11.841 4.122 5.143 1.00 0.00 C ATOM 406 OD1 ASN B 27 -12.305 3.662 6.182 1.00 0.00 O ATOM 407 ND2 ASN B 27 -11.673 5.420 4.988 1.00 0.00 N ATOM 0 H ASN B 27 -10.766 1.413 2.406 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.646 1.573 4.653 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -10.320 2.797 4.436 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -11.067 3.766 3.182 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -11.930 6.061 5.739 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -11.286 5.784 4.117 1.00 0.00 H new ATOM 414 N VAL B 28 -13.381 2.565 1.668 1.00 0.00 N ATOM 415 CA VAL B 28 -14.446 3.040 0.790 1.00 0.00 C ATOM 416 C VAL B 28 -15.278 1.851 0.294 1.00 0.00 C ATOM 417 O VAL B 28 -16.481 1.995 0.077 1.00 0.00 O ATOM 418 CB VAL B 28 -13.811 3.874 -0.352 1.00 0.00 C ATOM 419 CG1 VAL B 28 -14.816 4.344 -1.412 1.00 0.00 C ATOM 420 CG2 VAL B 28 -13.099 5.124 0.204 1.00 0.00 C ATOM 0 H VAL B 28 -12.569 2.220 1.156 1.00 0.00 H new ATOM 0 HA VAL B 28 -15.138 3.693 1.322 1.00 0.00 H new ATOM 0 HB VAL B 28 -13.104 3.195 -0.829 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -14.295 4.921 -2.177 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -15.292 3.478 -1.872 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -15.576 4.968 -0.942 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -12.663 5.690 -0.619 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -13.820 5.748 0.732 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -12.311 4.818 0.892 1.00 0.00 H new ATOM 430 N VAL B 29 -14.697 0.656 0.131 1.00 0.00 N ATOM 431 CA VAL B 29 -15.444 -0.510 -0.333 1.00 0.00 C ATOM 432 C VAL B 29 -16.425 -0.930 0.744 1.00 0.00 C ATOM 433 O VAL B 29 -17.618 -1.036 0.495 1.00 0.00 O ATOM 434 CB VAL B 29 -14.478 -1.629 -0.803 1.00 0.00 C ATOM 435 CG1 VAL B 29 -14.179 -2.765 0.182 1.00 0.00 C ATOM 436 CG2 VAL B 29 -14.974 -2.229 -2.122 1.00 0.00 C ATOM 0 H VAL B 29 -13.710 0.475 0.315 1.00 0.00 H new ATOM 0 HA VAL B 29 -16.037 -0.267 -1.215 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.526 -1.108 -0.910 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -13.491 -3.474 -0.278 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.727 -2.354 1.085 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -15.107 -3.275 0.441 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -14.290 -3.014 -2.445 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -15.969 -2.651 -1.978 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -15.017 -1.450 -2.883 1.00 0.00 H new ATOM 446 N THR B 30 -15.941 -1.044 1.972 1.00 0.00 N ATOM 447 CA THR B 30 -16.720 -1.439 3.126 1.00 0.00 C ATOM 448 C THR B 30 -17.871 -0.476 3.407 1.00 0.00 C ATOM 449 O THR B 30 -18.989 -0.949 3.640 1.00 0.00 O ATOM 450 CB THR B 30 -15.782 -1.566 4.311 1.00 0.00 C ATOM 451 OG1 THR B 30 -15.052 -0.364 4.479 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.832 -2.759 4.188 1.00 0.00 C ATOM 0 H THR B 30 -14.963 -0.857 2.195 1.00 0.00 H new ATOM 0 HA THR B 30 -17.193 -2.401 2.929 1.00 0.00 H new ATOM 0 HB THR B 30 -16.397 -1.747 5.193 1.00 0.00 H new ATOM 0 HG1 THR B 30 -14.109 -0.521 4.264 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.184 -2.800 5.064 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.411 -3.680 4.121 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.223 -2.648 3.291 1.00 0.00 H new ATOM 460 N ARG B 31 -17.693 0.804 3.049 1.00 0.00 N ATOM 461 CA ARG B 31 -18.716 1.836 3.239 1.00 0.00 C ATOM 462 C ARG B 31 -19.985 1.588 2.432 1.00 0.00 C ATOM 463 O ARG B 31 -21.031 2.148 2.763 1.00 0.00 O ATOM 464 CB ARG B 31 -18.135 3.221 2.893 1.00 0.00 C ATOM 465 CG ARG B 31 -17.468 3.905 4.089 1.00 0.00 C ATOM 466 CD ARG B 31 -18.538 4.433 5.044 1.00 0.00 C ATOM 467 NE ARG B 31 -17.988 5.241 6.134 1.00 0.00 N ATOM 468 CZ ARG B 31 -18.723 5.984 6.965 1.00 0.00 C ATOM 469 NH1 ARG B 31 -20.048 6.017 6.839 1.00 0.00 N ATOM 470 NH2 ARG B 31 -18.150 6.699 7.924 1.00 0.00 N ATOM 0 H ARG B 31 -16.835 1.150 2.620 1.00 0.00 H new ATOM 0 HA ARG B 31 -19.004 1.798 4.290 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -17.406 3.113 2.090 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -18.933 3.860 2.515 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -16.820 3.199 4.608 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -16.837 4.725 3.746 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -19.254 5.032 4.482 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -19.087 3.591 5.465 1.00 0.00 H new ATOM 0 HE ARG B 31 -16.977 5.236 6.267 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -20.504 5.474 6.106 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -20.607 6.586 7.475 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -17.136 6.686 8.033 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -18.723 7.262 8.552 1.00 0.00 H new ATOM 484 N HIS B 32 -19.932 0.648 1.500 1.00 0.00 N ATOM 485 CA HIS B 32 -20.993 0.242 0.613 1.00 0.00 C ATOM 486 C HIS B 32 -20.967 -1.254 0.281 1.00 0.00 C ATOM 487 O HIS B 32 -21.740 -1.699 -0.573 1.00 0.00 O ATOM 488 CB HIS B 32 -20.763 1.076 -0.650 1.00 0.00 C ATOM 489 CG HIS B 32 -21.433 2.420 -0.608 1.00 0.00 C ATOM 490 ND1 HIS B 32 -22.786 2.652 -0.641 1.00 0.00 N ATOM 491 CD2 HIS B 32 -20.807 3.630 -0.482 1.00 0.00 C ATOM 492 CE1 HIS B 32 -22.972 3.972 -0.554 1.00 0.00 C ATOM 493 NE2 HIS B 32 -21.795 4.624 -0.484 1.00 0.00 N ATOM 0 H HIS B 32 -19.078 0.114 1.338 1.00 0.00 H new ATOM 0 HA HIS B 32 -21.968 0.403 1.073 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -19.692 1.217 -0.793 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -21.130 0.522 -1.514 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -19.742 3.790 -0.396 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -23.939 4.453 -0.541 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -21.652 5.633 -0.441 1.00 0.00 H new ATOM 501 N ARG B 33 -20.123 -2.053 0.941 1.00 0.00 N ATOM 502 CA ARG B 33 -19.999 -3.485 0.648 1.00 0.00 C ATOM 503 C ARG B 33 -19.358 -4.342 1.746 1.00 0.00 C ATOM 504 O ARG B 33 -18.742 -5.364 1.417 1.00 0.00 O ATOM 505 CB ARG B 33 -19.256 -3.638 -0.709 1.00 0.00 C ATOM 506 CG ARG B 33 -19.835 -4.758 -1.587 1.00 0.00 C ATOM 507 CD ARG B 33 -19.076 -4.843 -2.918 1.00 0.00 C ATOM 508 NE ARG B 33 -19.677 -5.825 -3.837 1.00 0.00 N ATOM 509 CZ ARG B 33 -19.098 -6.319 -4.941 1.00 0.00 C ATOM 510 NH1 ARG B 33 -17.877 -5.956 -5.309 1.00 0.00 N ATOM 511 NH2 ARG B 33 -19.762 -7.186 -5.694 1.00 0.00 N ATOM 0 H ARG B 33 -19.510 -1.729 1.689 1.00 0.00 H new ATOM 0 HA ARG B 33 -21.012 -3.883 0.594 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -19.306 -2.695 -1.253 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -18.202 -3.841 -0.519 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -19.769 -5.711 -1.062 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -20.892 -4.571 -1.776 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -19.066 -3.862 -3.393 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -18.038 -5.115 -2.726 1.00 0.00 H new ATOM 0 HE ARG B 33 -20.615 -6.158 -3.614 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -17.353 -5.285 -4.747 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -17.461 -6.348 -6.154 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -20.705 -7.472 -5.432 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -19.329 -7.567 -6.536 1.00 0.00 H new ATOM 525 N TYR B 34 -19.347 -3.896 3.008 1.00 0.00 N ATOM 526 CA TYR B 34 -18.774 -4.679 4.106 1.00 0.00 C ATOM 527 C TYR B 34 -19.493 -6.036 4.201 1.00 0.00 C ATOM 528 O TYR B 34 -20.609 -6.208 3.712 1.00 0.00 O ATOM 529 CB TYR B 34 -18.865 -3.901 5.429 1.00 0.00 C ATOM 530 CG TYR B 34 -18.154 -4.534 6.621 1.00 0.00 C ATOM 531 CD1 TYR B 34 -16.845 -5.045 6.498 1.00 0.00 C ATOM 532 CD2 TYR B 34 -18.788 -4.569 7.878 1.00 0.00 C ATOM 533 CE1 TYR B 34 -16.172 -5.570 7.614 1.00 0.00 C ATOM 534 CE2 TYR B 34 -18.116 -5.076 9.005 1.00 0.00 C ATOM 535 CZ TYR B 34 -16.799 -5.573 8.877 1.00 0.00 C ATOM 536 OH TYR B 34 -16.133 -6.015 9.981 1.00 0.00 O ATOM 0 H TYR B 34 -19.730 -2.995 3.293 1.00 0.00 H new ATOM 0 HA TYR B 34 -17.718 -4.861 3.907 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -18.453 -2.904 5.272 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -19.917 -3.775 5.683 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -16.355 -5.033 5.536 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -19.799 -4.203 7.978 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -15.175 -5.971 7.505 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -18.606 -5.086 9.967 1.00 0.00 H new ATOM 0 HH TYR B 34 -16.717 -5.945 10.765 1.00 0.00 H new