USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 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= -0.0423 K(o=-0.042,f=-1.4!) USER MOD Single : B 23 GLN : amide:sc=-0.00392 X(o=-0.0039,f=0) USER MOD Single : B 24 GLN :FLIP amide:sc= 0 F(o=-0.66,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : B 30 THR OG1 : rot -137:sc= 1.31 USER MOD Single : B 32 HIS : no HD1:sc= -0.0958 X(o=-0.096,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO B 11 13.000 4.685 4.930 1.00 0.00 N ATOM 122 CA PRO B 11 11.867 5.491 4.525 1.00 0.00 C ATOM 123 C PRO B 11 10.711 5.042 5.433 1.00 0.00 C ATOM 124 O PRO B 11 10.550 3.842 5.674 1.00 0.00 O ATOM 125 CB PRO B 11 11.678 5.200 3.035 1.00 0.00 C ATOM 126 CG PRO B 11 12.185 3.764 2.886 1.00 0.00 C ATOM 127 CD PRO B 11 13.296 3.664 3.935 1.00 0.00 C ATOM 0 HA PRO B 11 11.964 6.571 4.633 1.00 0.00 H new ATOM 0 HB2 PRO B 11 10.633 5.290 2.738 1.00 0.00 H new ATOM 0 HB3 PRO B 11 12.247 5.893 2.415 1.00 0.00 H new ATOM 0 HG2 PRO B 11 11.393 3.038 3.070 1.00 0.00 H new ATOM 0 HG3 PRO B 11 12.564 3.575 1.882 1.00 0.00 H new ATOM 0 HD2 PRO B 11 13.318 2.673 4.387 1.00 0.00 H new ATOM 0 HD3 PRO B 11 14.274 3.830 3.484 1.00 0.00 H new ATOM 135 N VAL B 12 9.889 5.966 5.931 1.00 0.00 N ATOM 136 CA VAL B 12 8.795 5.623 6.825 1.00 0.00 C ATOM 137 C VAL B 12 7.502 6.292 6.381 1.00 0.00 C ATOM 138 O VAL B 12 6.581 5.591 5.961 1.00 0.00 O ATOM 139 CB VAL B 12 9.179 5.912 8.300 1.00 0.00 C ATOM 140 CG1 VAL B 12 9.129 4.619 9.127 1.00 0.00 C ATOM 141 CG2 VAL B 12 10.563 6.535 8.567 1.00 0.00 C ATOM 0 H VAL B 12 9.965 6.962 5.726 1.00 0.00 H new ATOM 0 HA VAL B 12 8.608 4.551 6.770 1.00 0.00 H new ATOM 0 HB VAL B 12 8.439 6.659 8.586 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.401 4.837 10.160 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.121 4.206 9.096 1.00 0.00 H new ATOM 0 HG13 VAL B 12 9.830 3.895 8.713 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.695 6.681 9.639 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.340 5.869 8.193 1.00 0.00 H new ATOM 0 HG23 VAL B 12 10.634 7.496 8.058 1.00 0.00 H new ATOM 151 N GLU B 13 7.419 7.621 6.411 1.00 0.00 N ATOM 152 CA GLU B 13 6.200 8.312 5.999 1.00 0.00 C ATOM 153 C GLU B 13 6.017 8.165 4.489 1.00 0.00 C ATOM 154 O GLU B 13 4.975 7.752 3.988 1.00 0.00 O ATOM 155 CB GLU B 13 6.319 9.797 6.370 1.00 0.00 C ATOM 156 CG GLU B 13 4.971 10.511 6.311 1.00 0.00 C ATOM 157 CD GLU B 13 5.096 12.033 6.295 1.00 0.00 C ATOM 158 OE1 GLU B 13 6.079 12.606 6.816 1.00 0.00 O ATOM 159 OE2 GLU B 13 4.261 12.669 5.617 1.00 0.00 O ATOM 0 H GLU B 13 8.175 8.236 6.714 1.00 0.00 H new ATOM 0 HA GLU B 13 5.337 7.879 6.505 1.00 0.00 H new ATOM 0 HB2 GLU B 13 6.734 9.888 7.374 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.018 10.285 5.691 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.435 10.188 5.419 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.371 10.211 7.170 1.00 0.00 H new ATOM 166 N ASP B 14 7.119 8.373 3.780 1.00 0.00 N ATOM 167 CA ASP B 14 7.264 8.323 2.333 1.00 0.00 C ATOM 168 C ASP B 14 7.267 6.880 1.804 1.00 0.00 C ATOM 169 O ASP B 14 7.606 6.647 0.640 1.00 0.00 O ATOM 170 CB ASP B 14 8.550 9.077 1.947 1.00 0.00 C ATOM 171 CG ASP B 14 8.699 10.428 2.655 1.00 0.00 C ATOM 172 OD1 ASP B 14 9.165 10.413 3.824 1.00 0.00 O ATOM 173 OD2 ASP B 14 8.070 11.405 2.194 1.00 0.00 O ATOM 0 H ASP B 14 8.002 8.598 4.238 1.00 0.00 H new ATOM 0 HA ASP B 14 6.405 8.806 1.868 1.00 0.00 H new ATOM 0 HB2 ASP B 14 9.413 8.454 2.184 1.00 0.00 H new ATOM 0 HB3 ASP B 14 8.559 9.237 0.869 1.00 0.00 H new ATOM 178 N LEU B 15 6.966 5.906 2.672 1.00 0.00 N ATOM 179 CA LEU B 15 6.903 4.479 2.387 1.00 0.00 C ATOM 180 C LEU B 15 5.468 3.981 2.540 1.00 0.00 C ATOM 181 O LEU B 15 4.886 3.525 1.558 1.00 0.00 O ATOM 182 CB LEU B 15 7.872 3.712 3.307 1.00 0.00 C ATOM 183 CG LEU B 15 7.731 2.179 3.230 1.00 0.00 C ATOM 184 CD1 LEU B 15 7.954 1.679 1.804 1.00 0.00 C ATOM 185 CD2 LEU B 15 8.751 1.515 4.152 1.00 0.00 C ATOM 0 H LEU B 15 6.748 6.112 3.647 1.00 0.00 H new ATOM 0 HA LEU B 15 7.212 4.299 1.357 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.895 3.986 3.048 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.707 4.030 4.336 1.00 0.00 H new ATOM 0 HG LEU B 15 6.720 1.919 3.543 1.00 0.00 H new ATOM 0 HD11 LEU B 15 7.849 0.594 1.778 1.00 0.00 H new ATOM 0 HD12 LEU B 15 7.217 2.131 1.140 1.00 0.00 H new ATOM 0 HD13 LEU B 15 8.956 1.954 1.474 1.00 0.00 H new ATOM 0 HD21 LEU B 15 8.645 0.432 4.092 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.758 1.799 3.845 1.00 0.00 H new ATOM 0 HD23 LEU B 15 8.580 1.840 5.178 1.00 0.00 H new ATOM 197 N ILE B 16 4.857 4.171 3.717 1.00 0.00 N ATOM 198 CA ILE B 16 3.490 3.720 4.010 1.00 0.00 C ATOM 199 C ILE B 16 2.442 4.201 3.003 1.00 0.00 C ATOM 200 O ILE B 16 1.447 3.495 2.791 1.00 0.00 O ATOM 201 CB ILE B 16 3.115 4.074 5.470 1.00 0.00 C ATOM 202 CG1 ILE B 16 3.120 5.593 5.755 1.00 0.00 C ATOM 203 CG2 ILE B 16 4.021 3.272 6.426 1.00 0.00 C ATOM 204 CD1 ILE B 16 2.486 5.972 7.098 1.00 0.00 C ATOM 0 H ILE B 16 5.303 4.647 4.501 1.00 0.00 H new ATOM 0 HA ILE B 16 3.485 2.636 3.901 1.00 0.00 H new ATOM 0 HB ILE B 16 2.079 3.783 5.642 1.00 0.00 H new ATOM 0 HG12 ILE B 16 4.148 5.954 5.735 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.586 6.105 4.954 1.00 0.00 H new ATOM 0 HG21 ILE B 16 3.766 3.514 7.458 1.00 0.00 H new ATOM 0 HG22 ILE B 16 3.875 2.205 6.256 1.00 0.00 H new ATOM 0 HG23 ILE B 16 5.064 3.529 6.241 1.00 0.00 H new ATOM 0 HD11 ILE B 16 2.526 7.054 7.227 1.00 0.00 H new ATOM 0 HD12 ILE B 16 1.447 5.643 7.116 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.033 5.489 7.908 1.00 0.00 H new ATOM 216 N ARG B 17 2.683 5.319 2.305 1.00 0.00 N ATOM 217 CA ARG B 17 1.750 5.842 1.306 1.00 0.00 C ATOM 218 C ARG B 17 1.538 4.872 0.148 1.00 0.00 C ATOM 219 O ARG B 17 0.466 4.827 -0.451 1.00 0.00 O ATOM 220 CB ARG B 17 2.287 7.158 0.719 1.00 0.00 C ATOM 221 CG ARG B 17 2.427 8.324 1.708 1.00 0.00 C ATOM 222 CD ARG B 17 3.330 9.406 1.095 1.00 0.00 C ATOM 223 NE ARG B 17 3.661 10.458 2.066 1.00 0.00 N ATOM 224 CZ ARG B 17 4.748 11.235 2.050 1.00 0.00 C ATOM 225 NH1 ARG B 17 5.603 11.207 1.038 1.00 0.00 N ATOM 226 NH2 ARG B 17 4.984 12.088 3.041 1.00 0.00 N ATOM 0 H ARG B 17 3.526 5.881 2.418 1.00 0.00 H new ATOM 0 HA ARG B 17 0.801 5.996 1.819 1.00 0.00 H new ATOM 0 HB2 ARG B 17 3.263 6.964 0.275 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.626 7.470 -0.089 1.00 0.00 H new ATOM 0 HG2 ARG B 17 1.446 8.740 1.938 1.00 0.00 H new ATOM 0 HG3 ARG B 17 2.851 7.970 2.648 1.00 0.00 H new ATOM 0 HD2 ARG B 17 4.249 8.948 0.729 1.00 0.00 H new ATOM 0 HD3 ARG B 17 2.831 9.851 0.234 1.00 0.00 H new ATOM 0 HE ARG B 17 2.997 10.610 2.825 1.00 0.00 H new ATOM 0 HH11 ARG B 17 5.438 10.583 0.248 1.00 0.00 H new ATOM 0 HH12 ARG B 17 6.426 11.810 1.049 1.00 0.00 H new ATOM 0 HH21 ARG B 17 4.333 12.154 3.823 1.00 0.00 H new ATOM 0 HH22 ARG B 17 5.817 12.677 3.020 1.00 0.00 H new ATOM 240 N PHE B 18 2.533 4.030 -0.097 1.00 0.00 N ATOM 241 CA PHE B 18 2.548 3.032 -1.159 1.00 0.00 C ATOM 242 C PHE B 18 1.676 1.817 -0.845 1.00 0.00 C ATOM 243 O PHE B 18 1.457 0.972 -1.711 1.00 0.00 O ATOM 244 CB PHE B 18 4.001 2.634 -1.467 1.00 0.00 C ATOM 245 CG PHE B 18 4.226 2.156 -2.889 1.00 0.00 C ATOM 246 CD1 PHE B 18 3.967 3.032 -3.960 1.00 0.00 C ATOM 247 CD2 PHE B 18 4.729 0.867 -3.154 1.00 0.00 C ATOM 248 CE1 PHE B 18 4.192 2.621 -5.282 1.00 0.00 C ATOM 249 CE2 PHE B 18 4.985 0.467 -4.480 1.00 0.00 C ATOM 250 CZ PHE B 18 4.711 1.344 -5.545 1.00 0.00 C ATOM 0 H PHE B 18 3.387 4.023 0.461 1.00 0.00 H new ATOM 0 HA PHE B 18 2.106 3.480 -2.049 1.00 0.00 H new ATOM 0 HB2 PHE B 18 4.649 3.490 -1.276 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.304 1.845 -0.778 1.00 0.00 H new ATOM 0 HD1 PHE B 18 3.593 4.026 -3.763 1.00 0.00 H new ATOM 0 HD2 PHE B 18 4.919 0.184 -2.339 1.00 0.00 H new ATOM 0 HE1 PHE B 18 3.965 3.289 -6.100 1.00 0.00 H new ATOM 0 HE2 PHE B 18 5.392 -0.513 -4.679 1.00 0.00 H new ATOM 0 HZ PHE B 18 4.900 1.035 -6.563 1.00 0.00 H new ATOM 260 N TYR B 19 1.171 1.709 0.383 1.00 0.00 N ATOM 261 CA TYR B 19 0.308 0.617 0.816 1.00 0.00 C ATOM 262 C TYR B 19 -1.056 1.179 1.209 1.00 0.00 C ATOM 263 O TYR B 19 -2.086 0.561 0.934 1.00 0.00 O ATOM 264 CB TYR B 19 0.973 -0.147 1.963 1.00 0.00 C ATOM 265 CG TYR B 19 0.553 -1.606 2.011 1.00 0.00 C ATOM 266 CD1 TYR B 19 1.020 -2.489 1.020 1.00 0.00 C ATOM 267 CD2 TYR B 19 -0.314 -2.086 3.012 1.00 0.00 C ATOM 268 CE1 TYR B 19 0.689 -3.852 1.063 1.00 0.00 C ATOM 269 CE2 TYR B 19 -0.634 -3.457 3.072 1.00 0.00 C ATOM 270 CZ TYR B 19 -0.103 -4.353 2.118 1.00 0.00 C ATOM 271 OH TYR B 19 -0.392 -5.679 2.164 1.00 0.00 O ATOM 0 H TYR B 19 1.355 2.393 1.117 1.00 0.00 H new ATOM 0 HA TYR B 19 0.155 -0.092 0.002 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.056 -0.087 1.855 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.720 0.332 2.909 1.00 0.00 H new ATOM 0 HD1 TYR B 19 1.639 -2.114 0.218 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -0.734 -1.402 3.735 1.00 0.00 H new ATOM 0 HE1 TYR B 19 1.040 -4.518 0.289 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -1.287 -3.824 3.850 1.00 0.00 H new ATOM 0 HH TYR B 19 -0.945 -5.866 2.951 1.00 0.00 H new ATOM 281 N ASN B 20 -1.056 2.393 1.768 1.00 0.00 N ATOM 282 CA ASN B 20 -2.242 3.123 2.199 1.00 0.00 C ATOM 283 C ASN B 20 -3.113 3.470 0.996 1.00 0.00 C ATOM 284 O ASN B 20 -4.339 3.423 1.104 1.00 0.00 O ATOM 285 CB ASN B 20 -1.837 4.403 2.937 1.00 0.00 C ATOM 286 CG ASN B 20 -1.484 4.167 4.398 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.947 3.211 5.016 1.00 0.00 O ATOM 288 ND2 ASN B 20 -0.608 4.979 4.958 1.00 0.00 N ATOM 0 H ASN B 20 -0.193 2.910 1.937 1.00 0.00 H new ATOM 0 HA ASN B 20 -2.813 2.490 2.878 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.982 4.851 2.431 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -2.654 5.122 2.879 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -0.305 4.818 5.919 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -0.234 5.768 4.430 1.00 0.00 H new ATOM 295 N ASP B 21 -2.497 3.765 -0.154 1.00 0.00 N ATOM 296 CA ASP B 21 -3.201 4.087 -1.396 1.00 0.00 C ATOM 297 C ASP B 21 -4.054 2.894 -1.832 1.00 0.00 C ATOM 298 O ASP B 21 -5.198 3.047 -2.266 1.00 0.00 O ATOM 299 CB ASP B 21 -2.163 4.376 -2.480 1.00 0.00 C ATOM 300 CG ASP B 21 -2.781 4.416 -3.873 1.00 0.00 C ATOM 301 OD1 ASP B 21 -3.268 5.495 -4.277 1.00 0.00 O ATOM 302 OD2 ASP B 21 -2.667 3.407 -4.603 1.00 0.00 O ATOM 0 H ASP B 21 -1.482 3.787 -0.247 1.00 0.00 H new ATOM 0 HA ASP B 21 -3.845 4.953 -1.241 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.679 5.330 -2.272 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -1.387 3.611 -2.451 1.00 0.00 H new ATOM 307 N LEU B 22 -3.509 1.688 -1.664 1.00 0.00 N ATOM 308 CA LEU B 22 -4.166 0.438 -2.008 1.00 0.00 C ATOM 309 C LEU B 22 -5.277 0.183 -0.987 1.00 0.00 C ATOM 310 O LEU B 22 -6.407 -0.092 -1.392 1.00 0.00 O ATOM 311 CB LEU B 22 -3.147 -0.707 -2.089 1.00 0.00 C ATOM 312 CG LEU B 22 -1.987 -0.446 -3.073 1.00 0.00 C ATOM 313 CD1 LEU B 22 -0.970 -1.584 -3.000 1.00 0.00 C ATOM 314 CD2 LEU B 22 -2.461 -0.290 -4.522 1.00 0.00 C ATOM 0 H LEU B 22 -2.575 1.556 -1.275 1.00 0.00 H new ATOM 0 HA LEU B 22 -4.619 0.499 -2.997 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.735 -0.884 -1.096 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.664 -1.619 -2.386 1.00 0.00 H new ATOM 0 HG LEU B 22 -1.529 0.496 -2.771 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.156 -1.390 -3.698 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.572 -1.651 -1.988 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.456 -2.524 -3.262 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.602 -0.108 -5.168 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.968 -1.202 -4.839 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -3.151 0.551 -4.591 1.00 0.00 H new ATOM 326 N GLN B 23 -5.015 0.424 0.309 1.00 0.00 N ATOM 327 CA GLN B 23 -5.990 0.255 1.393 1.00 0.00 C ATOM 328 C GLN B 23 -7.189 1.210 1.239 1.00 0.00 C ATOM 329 O GLN B 23 -8.177 1.057 1.954 1.00 0.00 O ATOM 330 CB GLN B 23 -5.347 0.499 2.768 1.00 0.00 C ATOM 331 CG GLN B 23 -4.422 -0.610 3.288 1.00 0.00 C ATOM 332 CD GLN B 23 -3.912 -0.250 4.686 1.00 0.00 C ATOM 333 OE1 GLN B 23 -2.775 0.180 4.867 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.795 -0.193 5.674 1.00 0.00 N ATOM 0 H GLN B 23 -4.104 0.747 0.635 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.341 -0.775 1.329 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.777 1.427 2.720 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.143 0.651 3.497 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -4.959 -1.558 3.320 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.581 -0.743 2.608 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -5.741 -0.547 5.533 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.528 0.205 6.574 1.00 0.00 H new ATOM 343 N GLN B 24 -7.145 2.196 0.339 1.00 0.00 N ATOM 344 CA GLN B 24 -8.246 3.124 0.098 1.00 0.00 C ATOM 345 C GLN B 24 -9.483 2.294 -0.282 1.00 0.00 C ATOM 346 O GLN B 24 -10.559 2.480 0.287 1.00 0.00 O ATOM 347 CB GLN B 24 -7.786 4.079 -1.005 1.00 0.00 C ATOM 348 CG GLN B 24 -8.700 5.262 -1.343 1.00 0.00 C ATOM 349 CD GLN B 24 -8.027 6.261 -2.298 1.00 0.00 C ATOM 350 OE1 GLN B 24 -6.853 5.965 -2.839 1.00 0.00 O flip ATOM 351 NE2 GLN B 24 -8.545 7.352 -2.536 1.00 0.00 N flip ATOM 0 H GLN B 24 -6.331 2.372 -0.250 1.00 0.00 H new ATOM 0 HA GLN B 24 -8.517 3.721 0.968 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -6.812 4.477 -0.721 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -7.639 3.497 -1.915 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -9.619 4.891 -1.797 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -8.983 5.775 -0.424 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -9.448 7.589 -2.124 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -8.071 8.019 -3.145 1.00 0.00 H new ATOM 360 N TYR B 25 -9.291 1.261 -1.110 1.00 0.00 N ATOM 361 CA TYR B 25 -10.330 0.338 -1.558 1.00 0.00 C ATOM 362 C TYR B 25 -10.823 -0.535 -0.397 1.00 0.00 C ATOM 363 O TYR B 25 -11.722 -1.342 -0.579 1.00 0.00 O ATOM 364 CB TYR B 25 -9.763 -0.538 -2.686 1.00 0.00 C ATOM 365 CG TYR B 25 -10.805 -1.247 -3.529 1.00 0.00 C ATOM 366 CD1 TYR B 25 -11.402 -0.562 -4.604 1.00 0.00 C ATOM 367 CD2 TYR B 25 -11.162 -2.584 -3.265 1.00 0.00 C ATOM 368 CE1 TYR B 25 -12.351 -1.206 -5.413 1.00 0.00 C ATOM 369 CE2 TYR B 25 -12.133 -3.227 -4.054 1.00 0.00 C ATOM 370 CZ TYR B 25 -12.721 -2.542 -5.139 1.00 0.00 C ATOM 371 OH TYR B 25 -13.663 -3.160 -5.902 1.00 0.00 O ATOM 0 H TYR B 25 -8.374 1.040 -1.498 1.00 0.00 H new ATOM 0 HA TYR B 25 -11.183 0.907 -1.928 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -9.152 0.086 -3.338 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -9.101 -1.285 -2.248 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -11.129 0.463 -4.807 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -10.688 -3.117 -2.454 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -12.798 -0.681 -6.244 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -12.428 -4.242 -3.830 1.00 0.00 H new ATOM 0 HH TYR B 25 -13.797 -4.075 -5.578 1.00 0.00 H new ATOM 381 N LEU B 26 -10.180 -0.520 0.772 1.00 0.00 N ATOM 382 CA LEU B 26 -10.571 -1.287 1.936 1.00 0.00 C ATOM 383 C LEU B 26 -11.198 -0.419 3.021 1.00 0.00 C ATOM 384 O LEU B 26 -11.663 -0.935 4.038 1.00 0.00 O ATOM 385 CB LEU B 26 -9.298 -1.954 2.473 1.00 0.00 C ATOM 386 CG LEU B 26 -9.245 -3.435 2.129 1.00 0.00 C ATOM 387 CD1 LEU B 26 -7.874 -4.014 2.491 1.00 0.00 C ATOM 388 CD2 LEU B 26 -10.355 -4.248 2.806 1.00 0.00 C ATOM 0 H LEU B 26 -9.347 0.047 0.930 1.00 0.00 H new ATOM 0 HA LEU B 26 -11.328 -2.018 1.652 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.423 -1.453 2.058 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -9.252 -1.831 3.555 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.407 -3.513 1.054 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.849 -5.074 2.240 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.099 -3.490 1.932 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -7.697 -3.890 3.559 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -10.263 -5.296 2.521 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.264 -4.157 3.888 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -11.327 -3.870 2.490 1.00 0.00 H new ATOM 400 N ASN B 27 -11.197 0.890 2.806 1.00 0.00 N ATOM 401 CA ASN B 27 -11.742 1.911 3.700 1.00 0.00 C ATOM 402 C ASN B 27 -13.003 2.521 3.101 1.00 0.00 C ATOM 403 O ASN B 27 -13.988 2.725 3.800 1.00 0.00 O ATOM 404 CB ASN B 27 -10.674 2.984 3.952 1.00 0.00 C ATOM 405 CG ASN B 27 -11.155 4.064 4.916 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.833 3.792 5.904 1.00 0.00 O ATOM 407 ND2 ASN B 27 -10.775 5.308 4.690 1.00 0.00 N ATOM 0 H ASN B 27 -10.795 1.292 1.959 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.015 1.456 4.652 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -9.777 2.513 4.355 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.394 3.444 3.005 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -11.044 6.049 5.337 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -10.212 5.528 3.868 1.00 0.00 H new ATOM 414 N VAL B 28 -13.010 2.721 1.784 1.00 0.00 N ATOM 415 CA VAL B 28 -14.140 3.290 1.068 1.00 0.00 C ATOM 416 C VAL B 28 -15.158 2.195 0.731 1.00 0.00 C ATOM 417 O VAL B 28 -16.355 2.416 0.895 1.00 0.00 O ATOM 418 CB VAL B 28 -13.617 4.022 -0.187 1.00 0.00 C ATOM 419 CG1 VAL B 28 -14.751 4.574 -1.055 1.00 0.00 C ATOM 420 CG2 VAL B 28 -12.699 5.193 0.205 1.00 0.00 C ATOM 0 H VAL B 28 -12.220 2.488 1.182 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.661 4.018 1.690 1.00 0.00 H new ATOM 0 HB VAL B 28 -13.063 3.279 -0.761 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -14.331 5.079 -1.924 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -15.389 3.754 -1.385 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -15.342 5.282 -0.474 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -12.343 5.693 -0.696 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -13.255 5.902 0.818 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -11.848 4.814 0.770 1.00 0.00 H new ATOM 430 N VAL B 29 -14.717 0.988 0.345 1.00 0.00 N ATOM 431 CA VAL B 29 -15.650 -0.082 -0.011 1.00 0.00 C ATOM 432 C VAL B 29 -16.450 -0.520 1.203 1.00 0.00 C ATOM 433 O VAL B 29 -17.667 -0.692 1.154 1.00 0.00 O ATOM 434 CB VAL B 29 -14.871 -1.217 -0.711 1.00 0.00 C ATOM 435 CG1 VAL B 29 -14.548 -2.470 0.115 1.00 0.00 C ATOM 436 CG2 VAL B 29 -15.590 -1.638 -1.993 1.00 0.00 C ATOM 0 H VAL B 29 -13.732 0.734 0.273 1.00 0.00 H new ATOM 0 HA VAL B 29 -16.394 0.272 -0.724 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.899 -0.763 -0.905 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -14.000 -3.181 -0.502 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.939 -2.192 0.975 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -15.475 -2.928 0.459 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -15.031 -2.439 -2.477 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -16.592 -1.991 -1.749 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -15.660 -0.785 -2.668 1.00 0.00 H new ATOM 446 N THR B 30 -15.751 -0.668 2.317 1.00 0.00 N ATOM 447 CA THR B 30 -16.318 -1.064 3.583 1.00 0.00 C ATOM 448 C THR B 30 -17.282 0.007 4.091 1.00 0.00 C ATOM 449 O THR B 30 -18.305 -0.339 4.678 1.00 0.00 O ATOM 450 CB THR B 30 -15.179 -1.316 4.569 1.00 0.00 C ATOM 451 OG1 THR B 30 -14.223 -0.289 4.438 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.474 -2.649 4.306 1.00 0.00 C ATOM 0 H THR B 30 -14.744 -0.510 2.360 1.00 0.00 H new ATOM 0 HA THR B 30 -16.894 -1.983 3.469 1.00 0.00 H new ATOM 0 HB THR B 30 -15.611 -1.341 5.569 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.323 -0.676 4.458 1.00 0.00 H new ATOM 0 HG21 THR B 30 -13.672 -2.785 5.031 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.191 -3.465 4.400 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.057 -2.647 3.299 1.00 0.00 H new ATOM 460 N ARG B 31 -17.093 1.272 3.703 1.00 0.00 N ATOM 461 CA ARG B 31 -17.977 2.345 4.138 1.00 0.00 C ATOM 462 C ARG B 31 -19.400 2.200 3.622 1.00 0.00 C ATOM 463 O ARG B 31 -20.312 2.763 4.217 1.00 0.00 O ATOM 464 CB ARG B 31 -17.406 3.702 3.685 1.00 0.00 C ATOM 465 CG ARG B 31 -17.810 4.891 4.570 1.00 0.00 C ATOM 466 CD ARG B 31 -16.917 4.995 5.809 1.00 0.00 C ATOM 467 NE ARG B 31 -17.285 4.051 6.876 1.00 0.00 N ATOM 468 CZ ARG B 31 -16.743 4.022 8.096 1.00 0.00 C ATOM 469 NH1 ARG B 31 -15.684 4.767 8.392 1.00 0.00 N ATOM 470 NH2 ARG B 31 -17.296 3.250 9.022 1.00 0.00 N ATOM 0 H ARG B 31 -16.336 1.572 3.089 1.00 0.00 H new ATOM 0 HA ARG B 31 -18.026 2.288 5.225 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -16.318 3.635 3.663 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -17.734 3.897 2.664 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -17.744 5.814 3.994 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -18.850 4.781 4.878 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -15.882 4.817 5.518 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -16.968 6.011 6.200 1.00 0.00 H new ATOM 0 HE ARG B 31 -18.011 3.365 6.667 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -15.272 5.373 7.682 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -15.282 4.733 9.329 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -18.120 2.693 8.796 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -16.897 3.214 9.960 1.00 0.00 H new ATOM 484 N HIS B 32 -19.588 1.357 2.618 1.00 0.00 N ATOM 485 CA HIS B 32 -20.846 1.081 1.958 1.00 0.00 C ATOM 486 C HIS B 32 -21.153 -0.409 1.794 1.00 0.00 C ATOM 487 O HIS B 32 -22.175 -0.749 1.187 1.00 0.00 O ATOM 488 CB HIS B 32 -20.784 1.795 0.599 1.00 0.00 C ATOM 489 CG HIS B 32 -21.326 3.200 0.626 1.00 0.00 C ATOM 490 ND1 HIS B 32 -22.380 3.681 -0.118 1.00 0.00 N ATOM 491 CD2 HIS B 32 -20.834 4.242 1.364 1.00 0.00 C ATOM 492 CE1 HIS B 32 -22.523 4.982 0.175 1.00 0.00 C ATOM 493 NE2 HIS B 32 -21.586 5.376 1.056 1.00 0.00 N ATOM 0 H HIS B 32 -18.818 0.818 2.222 1.00 0.00 H new ATOM 0 HA HIS B 32 -21.665 1.449 2.577 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -19.748 1.821 0.260 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -21.345 1.213 -0.133 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -20.010 4.195 2.061 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -23.286 5.625 -0.239 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -21.452 6.317 1.426 1.00 0.00 H new ATOM 501 N ARG B 33 -20.268 -1.298 2.252 1.00 0.00 N ATOM 502 CA ARG B 33 -20.441 -2.747 2.142 1.00 0.00 C ATOM 503 C ARG B 33 -19.538 -3.563 3.081 1.00 0.00 C ATOM 504 O ARG B 33 -19.089 -4.651 2.691 1.00 0.00 O ATOM 505 CB ARG B 33 -20.256 -3.172 0.665 1.00 0.00 C ATOM 506 CG ARG B 33 -21.204 -4.333 0.340 1.00 0.00 C ATOM 507 CD ARG B 33 -20.923 -4.929 -1.040 1.00 0.00 C ATOM 508 NE ARG B 33 -21.903 -5.976 -1.354 1.00 0.00 N ATOM 509 CZ ARG B 33 -23.129 -5.816 -1.864 1.00 0.00 C ATOM 510 NH1 ARG B 33 -23.535 -4.632 -2.306 1.00 0.00 N ATOM 511 NH2 ARG B 33 -23.954 -6.851 -1.922 1.00 0.00 N ATOM 0 H ARG B 33 -19.401 -1.027 2.715 1.00 0.00 H new ATOM 0 HA ARG B 33 -21.455 -2.974 2.471 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -20.459 -2.328 0.005 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -19.223 -3.473 0.489 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -21.101 -5.109 1.098 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -22.235 -3.982 0.381 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -20.963 -4.145 -1.797 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -19.916 -5.345 -1.065 1.00 0.00 H new ATOM 0 HE ARG B 33 -21.616 -6.936 -1.161 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -22.909 -3.828 -2.259 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -24.473 -4.526 -2.692 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -23.653 -7.763 -1.579 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -24.890 -6.736 -2.310 1.00 0.00 H new ATOM 525 N TYR B 34 -19.171 -3.056 4.266 1.00 0.00 N ATOM 526 CA TYR B 34 -18.318 -3.818 5.181 1.00 0.00 C ATOM 527 C TYR B 34 -18.938 -5.183 5.501 1.00 0.00 C ATOM 528 O TYR B 34 -18.245 -6.192 5.481 1.00 0.00 O ATOM 529 CB TYR B 34 -18.007 -3.048 6.472 1.00 0.00 C ATOM 530 CG TYR B 34 -19.170 -2.884 7.429 1.00 0.00 C ATOM 531 CD1 TYR B 34 -20.045 -1.789 7.317 1.00 0.00 C ATOM 532 CD2 TYR B 34 -19.376 -3.843 8.435 1.00 0.00 C ATOM 533 CE1 TYR B 34 -21.116 -1.638 8.218 1.00 0.00 C ATOM 534 CE2 TYR B 34 -20.459 -3.712 9.315 1.00 0.00 C ATOM 535 CZ TYR B 34 -21.325 -2.603 9.227 1.00 0.00 C ATOM 536 OH TYR B 34 -22.337 -2.478 10.129 1.00 0.00 O ATOM 0 H TYR B 34 -19.448 -2.136 4.608 1.00 0.00 H new ATOM 0 HA TYR B 34 -17.370 -3.977 4.667 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -17.199 -3.560 6.994 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -17.637 -2.058 6.204 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -19.894 -1.059 6.535 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -18.700 -4.680 8.530 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -21.776 -0.787 8.138 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -20.632 -4.467 10.067 1.00 0.00 H new ATOM 0 HH TYR B 34 -22.322 -3.240 10.745 1.00 0.00 H new