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 Set 1.1: B 20 ASN : amide:sc= 0.371 K(o=0.37,f=-0.43) USER MOD Set 1.2: B 23 GLN : amide:sc= 0 X(o=0.37,f=-0.08) USER MOD Single : B 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 GLN : amide:sc= -0.223 X(o=-0.22,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=-0.064) USER MOD Single : B 30 THR OG1 : rot -1:sc= 0.237 USER MOD Single : B 32 HIS : no HD1:sc= -0.0582 X(o=-0.058,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO B 11 13.235 2.907 -1.282 1.00 0.00 N ATOM 122 CA PRO B 11 12.152 3.831 -1.592 1.00 0.00 C ATOM 123 C PRO B 11 11.039 3.735 -0.535 1.00 0.00 C ATOM 124 O PRO B 11 9.908 3.334 -0.818 1.00 0.00 O ATOM 125 CB PRO B 11 11.720 3.437 -3.002 1.00 0.00 C ATOM 126 CG PRO B 11 11.909 1.922 -3.015 1.00 0.00 C ATOM 127 CD PRO B 11 13.157 1.734 -2.151 1.00 0.00 C ATOM 0 HA PRO B 11 12.442 4.881 -1.566 1.00 0.00 H new ATOM 0 HB2 PRO B 11 10.685 3.715 -3.198 1.00 0.00 H new ATOM 0 HB3 PRO B 11 12.331 3.925 -3.761 1.00 0.00 H new ATOM 0 HG2 PRO B 11 11.046 1.402 -2.599 1.00 0.00 H new ATOM 0 HG3 PRO B 11 12.054 1.540 -4.026 1.00 0.00 H new ATOM 0 HD2 PRO B 11 13.089 0.819 -1.563 1.00 0.00 H new ATOM 0 HD3 PRO B 11 14.050 1.649 -2.771 1.00 0.00 H new ATOM 135 N VAL B 12 11.347 4.148 0.696 1.00 0.00 N ATOM 136 CA VAL B 12 10.481 4.145 1.852 1.00 0.00 C ATOM 137 C VAL B 12 9.156 4.836 1.527 1.00 0.00 C ATOM 138 O VAL B 12 8.094 4.327 1.888 1.00 0.00 O ATOM 139 CB VAL B 12 11.226 4.860 3.007 1.00 0.00 C ATOM 140 CG1 VAL B 12 11.972 3.853 3.887 1.00 0.00 C ATOM 141 CG2 VAL B 12 12.192 6.001 2.625 1.00 0.00 C ATOM 0 H VAL B 12 12.273 4.516 0.915 1.00 0.00 H new ATOM 0 HA VAL B 12 10.242 3.124 2.150 1.00 0.00 H new ATOM 0 HB VAL B 12 10.413 5.348 3.545 1.00 0.00 H new ATOM 0 HG11 VAL B 12 12.486 4.382 4.690 1.00 0.00 H new ATOM 0 HG12 VAL B 12 11.261 3.147 4.315 1.00 0.00 H new ATOM 0 HG13 VAL B 12 12.701 3.312 3.283 1.00 0.00 H new ATOM 0 HG21 VAL B 12 12.644 6.412 3.527 1.00 0.00 H new ATOM 0 HG22 VAL B 12 12.974 5.613 1.972 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.641 6.785 2.105 1.00 0.00 H new ATOM 151 N GLU B 13 9.238 5.950 0.797 1.00 0.00 N ATOM 152 CA GLU B 13 8.137 6.795 0.363 1.00 0.00 C ATOM 153 C GLU B 13 7.217 6.134 -0.674 1.00 0.00 C ATOM 154 O GLU B 13 6.092 6.593 -0.861 1.00 0.00 O ATOM 155 CB GLU B 13 8.739 8.091 -0.206 1.00 0.00 C ATOM 156 CG GLU B 13 9.749 7.842 -1.344 1.00 0.00 C ATOM 157 CD GLU B 13 10.033 9.126 -2.112 1.00 0.00 C ATOM 158 OE1 GLU B 13 10.904 9.909 -1.674 1.00 0.00 O ATOM 159 OE2 GLU B 13 9.283 9.404 -3.076 1.00 0.00 O ATOM 0 H GLU B 13 10.138 6.305 0.475 1.00 0.00 H new ATOM 0 HA GLU B 13 7.501 6.990 1.227 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.934 8.726 -0.576 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.233 8.638 0.597 1.00 0.00 H new ATOM 0 HG2 GLU B 13 10.678 7.448 -0.931 1.00 0.00 H new ATOM 0 HG3 GLU B 13 9.357 7.086 -2.024 1.00 0.00 H new ATOM 166 N ASP B 14 7.682 5.137 -1.422 1.00 0.00 N ATOM 167 CA ASP B 14 6.883 4.437 -2.432 1.00 0.00 C ATOM 168 C ASP B 14 6.284 3.182 -1.807 1.00 0.00 C ATOM 169 O ASP B 14 5.139 2.823 -2.080 1.00 0.00 O ATOM 170 CB ASP B 14 7.768 4.073 -3.615 1.00 0.00 C ATOM 171 CG ASP B 14 6.978 3.492 -4.780 1.00 0.00 C ATOM 172 OD1 ASP B 14 5.939 4.076 -5.162 1.00 0.00 O ATOM 173 OD2 ASP B 14 7.609 2.726 -5.542 1.00 0.00 O ATOM 0 H ASP B 14 8.636 4.786 -1.345 1.00 0.00 H new ATOM 0 HA ASP B 14 6.077 5.080 -2.785 1.00 0.00 H new ATOM 0 HB2 ASP B 14 8.303 4.961 -3.951 1.00 0.00 H new ATOM 0 HB3 ASP B 14 8.519 3.351 -3.294 1.00 0.00 H new ATOM 178 N LEU B 15 7.023 2.583 -0.868 1.00 0.00 N ATOM 179 CA LEU B 15 6.623 1.395 -0.129 1.00 0.00 C ATOM 180 C LEU B 15 5.347 1.738 0.644 1.00 0.00 C ATOM 181 O LEU B 15 4.336 1.033 0.561 1.00 0.00 O ATOM 182 CB LEU B 15 7.775 0.963 0.809 1.00 0.00 C ATOM 183 CG LEU B 15 8.091 -0.542 0.800 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.875 -1.381 1.188 1.00 0.00 C ATOM 185 CD2 LEU B 15 8.642 -1.004 -0.554 1.00 0.00 C ATOM 0 H LEU B 15 7.944 2.927 -0.597 1.00 0.00 H new ATOM 0 HA LEU B 15 6.418 0.556 -0.794 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.676 1.510 0.529 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.525 1.260 1.827 1.00 0.00 H new ATOM 0 HG LEU B 15 8.865 -0.696 1.552 1.00 0.00 H new ATOM 0 HD11 LEU B 15 7.141 -2.438 1.169 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.549 -1.107 2.191 1.00 0.00 H new ATOM 0 HD13 LEU B 15 6.066 -1.198 0.481 1.00 0.00 H new ATOM 0 HD21 LEU B 15 8.852 -2.073 -0.516 1.00 0.00 H new ATOM 0 HD22 LEU B 15 7.906 -0.806 -1.333 1.00 0.00 H new ATOM 0 HD23 LEU B 15 9.561 -0.462 -0.777 1.00 0.00 H new ATOM 197 N ILE B 16 5.365 2.895 1.322 1.00 0.00 N ATOM 198 CA ILE B 16 4.219 3.366 2.098 1.00 0.00 C ATOM 199 C ILE B 16 3.175 4.022 1.192 1.00 0.00 C ATOM 200 O ILE B 16 2.030 4.149 1.626 1.00 0.00 O ATOM 201 CB ILE B 16 4.653 4.323 3.234 1.00 0.00 C ATOM 202 CG1 ILE B 16 5.183 5.675 2.696 1.00 0.00 C ATOM 203 CG2 ILE B 16 5.611 3.557 4.159 1.00 0.00 C ATOM 204 CD1 ILE B 16 5.758 6.612 3.762 1.00 0.00 C ATOM 0 H ILE B 16 6.169 3.522 1.345 1.00 0.00 H new ATOM 0 HA ILE B 16 3.760 2.495 2.565 1.00 0.00 H new ATOM 0 HB ILE B 16 3.796 4.628 3.834 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.955 5.476 1.953 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.371 6.188 2.182 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.933 4.210 4.970 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.100 2.688 4.573 1.00 0.00 H new ATOM 0 HG23 ILE B 16 6.481 3.229 3.590 1.00 0.00 H new ATOM 0 HD11 ILE B 16 6.103 7.532 3.290 1.00 0.00 H new ATOM 0 HD12 ILE B 16 4.986 6.848 4.494 1.00 0.00 H new ATOM 0 HD13 ILE B 16 6.595 6.124 4.262 1.00 0.00 H new ATOM 216 N ARG B 17 3.525 4.498 -0.012 1.00 0.00 N ATOM 217 CA ARG B 17 2.525 5.120 -0.889 1.00 0.00 C ATOM 218 C ARG B 17 1.586 4.090 -1.467 1.00 0.00 C ATOM 219 O ARG B 17 0.381 4.315 -1.503 1.00 0.00 O ATOM 220 CB ARG B 17 3.246 5.889 -2.006 1.00 0.00 C ATOM 221 CG ARG B 17 2.469 6.221 -3.287 1.00 0.00 C ATOM 222 CD ARG B 17 1.268 7.129 -3.035 1.00 0.00 C ATOM 223 NE ARG B 17 1.036 8.011 -4.185 1.00 0.00 N ATOM 224 CZ ARG B 17 -0.088 8.711 -4.402 1.00 0.00 C ATOM 225 NH1 ARG B 17 -1.193 8.474 -3.696 1.00 0.00 N ATOM 226 NH2 ARG B 17 -0.095 9.697 -5.294 1.00 0.00 N ATOM 0 H ARG B 17 4.470 4.466 -0.393 1.00 0.00 H new ATOM 0 HA ARG B 17 1.921 5.812 -0.302 1.00 0.00 H new ATOM 0 HB2 ARG B 17 3.605 6.828 -1.584 1.00 0.00 H new ATOM 0 HB3 ARG B 17 4.125 5.311 -2.292 1.00 0.00 H new ATOM 0 HG2 ARG B 17 3.140 6.703 -3.998 1.00 0.00 H new ATOM 0 HG3 ARG B 17 2.127 5.295 -3.749 1.00 0.00 H new ATOM 0 HD2 ARG B 17 0.381 6.524 -2.849 1.00 0.00 H new ATOM 0 HD3 ARG B 17 1.439 7.727 -2.140 1.00 0.00 H new ATOM 0 HE ARG B 17 1.786 8.098 -4.871 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -1.193 7.751 -2.977 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -2.038 9.016 -3.875 1.00 0.00 H new ATOM 0 HH21 ARG B 17 0.754 9.921 -5.813 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -0.949 10.229 -5.459 1.00 0.00 H new ATOM 240 N PHE B 18 2.087 2.878 -1.595 1.00 0.00 N ATOM 241 CA PHE B 18 1.306 1.782 -2.115 1.00 0.00 C ATOM 242 C PHE B 18 0.329 1.352 -1.026 1.00 0.00 C ATOM 243 O PHE B 18 -0.851 1.145 -1.297 1.00 0.00 O ATOM 244 CB PHE B 18 2.249 0.649 -2.528 1.00 0.00 C ATOM 245 CG PHE B 18 1.627 -0.382 -3.447 1.00 0.00 C ATOM 246 CD1 PHE B 18 1.443 -0.065 -4.806 1.00 0.00 C ATOM 247 CD2 PHE B 18 1.329 -1.678 -2.983 1.00 0.00 C ATOM 248 CE1 PHE B 18 0.981 -1.041 -5.704 1.00 0.00 C ATOM 249 CE2 PHE B 18 0.879 -2.655 -3.888 1.00 0.00 C ATOM 250 CZ PHE B 18 0.711 -2.338 -5.246 1.00 0.00 C ATOM 0 H PHE B 18 3.043 2.629 -1.342 1.00 0.00 H new ATOM 0 HA PHE B 18 0.738 2.070 -3.000 1.00 0.00 H new ATOM 0 HB2 PHE B 18 3.120 1.080 -3.022 1.00 0.00 H new ATOM 0 HB3 PHE B 18 2.609 0.147 -1.630 1.00 0.00 H new ATOM 0 HD1 PHE B 18 1.658 0.933 -5.160 1.00 0.00 H new ATOM 0 HD2 PHE B 18 1.446 -1.920 -1.937 1.00 0.00 H new ATOM 0 HE1 PHE B 18 0.834 -0.793 -6.745 1.00 0.00 H new ATOM 0 HE2 PHE B 18 0.662 -3.653 -3.538 1.00 0.00 H new ATOM 0 HZ PHE B 18 0.373 -3.095 -5.938 1.00 0.00 H new ATOM 260 N TYR B 19 0.795 1.341 0.228 1.00 0.00 N ATOM 261 CA TYR B 19 -0.007 0.932 1.371 1.00 0.00 C ATOM 262 C TYR B 19 -1.041 1.975 1.788 1.00 0.00 C ATOM 263 O TYR B 19 -2.182 1.626 2.087 1.00 0.00 O ATOM 264 CB TYR B 19 0.894 0.563 2.554 1.00 0.00 C ATOM 265 CG TYR B 19 0.291 -0.584 3.334 1.00 0.00 C ATOM 266 CD1 TYR B 19 -0.627 -0.339 4.374 1.00 0.00 C ATOM 267 CD2 TYR B 19 0.542 -1.902 2.912 1.00 0.00 C ATOM 268 CE1 TYR B 19 -1.302 -1.412 4.983 1.00 0.00 C ATOM 269 CE2 TYR B 19 -0.123 -2.976 3.522 1.00 0.00 C ATOM 270 CZ TYR B 19 -1.053 -2.735 4.554 1.00 0.00 C ATOM 271 OH TYR B 19 -1.736 -3.782 5.090 1.00 0.00 O ATOM 0 H TYR B 19 1.746 1.618 0.473 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.569 0.053 1.055 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.884 0.286 2.193 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.023 1.427 3.206 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -0.812 0.673 4.704 1.00 0.00 H new ATOM 0 HD2 TYR B 19 1.248 -2.088 2.116 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.010 -1.225 5.777 1.00 0.00 H new ATOM 0 HE2 TYR B 19 0.077 -3.988 3.201 1.00 0.00 H new ATOM 0 HH TYR B 19 -1.435 -4.617 4.674 1.00 0.00 H new ATOM 281 N ASN B 20 -0.656 3.254 1.817 1.00 0.00 N ATOM 282 CA ASN B 20 -1.542 4.351 2.195 1.00 0.00 C ATOM 283 C ASN B 20 -2.685 4.506 1.193 1.00 0.00 C ATOM 284 O ASN B 20 -3.723 5.080 1.526 1.00 0.00 O ATOM 285 CB ASN B 20 -0.760 5.659 2.342 1.00 0.00 C ATOM 286 CG ASN B 20 -0.136 5.780 3.725 1.00 0.00 C ATOM 287 OD1 ASN B 20 -0.838 5.901 4.719 1.00 0.00 O ATOM 288 ND2 ASN B 20 1.181 5.759 3.839 1.00 0.00 N ATOM 0 H ASN B 20 0.288 3.556 1.576 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.979 4.109 3.164 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.021 5.705 1.583 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -1.425 6.504 2.166 1.00 0.00 H new ATOM 0 HD21 ASN B 20 1.615 5.844 4.758 1.00 0.00 H new ATOM 0 HD22 ASN B 20 1.763 5.658 3.008 1.00 0.00 H new ATOM 295 N ASP B 21 -2.505 4.011 -0.029 1.00 0.00 N ATOM 296 CA ASP B 21 -3.505 4.041 -1.088 1.00 0.00 C ATOM 297 C ASP B 21 -4.359 2.783 -0.942 1.00 0.00 C ATOM 298 O ASP B 21 -5.585 2.875 -0.890 1.00 0.00 O ATOM 299 CB ASP B 21 -2.826 4.112 -2.463 1.00 0.00 C ATOM 300 CG ASP B 21 -2.508 5.555 -2.870 1.00 0.00 C ATOM 301 OD1 ASP B 21 -2.047 6.359 -2.019 1.00 0.00 O ATOM 302 OD2 ASP B 21 -2.924 5.950 -3.982 1.00 0.00 O ATOM 0 H ASP B 21 -1.633 3.566 -0.316 1.00 0.00 H new ATOM 0 HA ASP B 21 -4.137 4.926 -1.007 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.905 3.529 -2.444 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -3.475 3.658 -3.212 1.00 0.00 H new ATOM 307 N LEU B 22 -3.725 1.622 -0.746 1.00 0.00 N ATOM 308 CA LEU B 22 -4.353 0.313 -0.575 1.00 0.00 C ATOM 309 C LEU B 22 -5.396 0.327 0.543 1.00 0.00 C ATOM 310 O LEU B 22 -6.533 -0.079 0.317 1.00 0.00 O ATOM 311 CB LEU B 22 -3.253 -0.724 -0.292 1.00 0.00 C ATOM 312 CG LEU B 22 -3.753 -2.130 0.079 1.00 0.00 C ATOM 313 CD1 LEU B 22 -4.525 -2.775 -1.071 1.00 0.00 C ATOM 314 CD2 LEU B 22 -2.551 -3.005 0.441 1.00 0.00 C ATOM 0 H LEU B 22 -2.707 1.570 -0.700 1.00 0.00 H new ATOM 0 HA LEU B 22 -4.883 0.049 -1.490 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.617 -0.804 -1.173 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -2.628 -0.353 0.520 1.00 0.00 H new ATOM 0 HG LEU B 22 -4.431 -2.041 0.928 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -4.862 -3.767 -0.771 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -5.388 -2.158 -1.321 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -3.876 -2.860 -1.942 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -2.895 -4.005 0.706 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -1.876 -3.068 -0.413 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.024 -2.567 1.288 1.00 0.00 H new ATOM 326 N GLN B 23 -5.051 0.846 1.726 1.00 0.00 N ATOM 327 CA GLN B 23 -5.970 0.915 2.866 1.00 0.00 C ATOM 328 C GLN B 23 -7.263 1.664 2.535 1.00 0.00 C ATOM 329 O GLN B 23 -8.322 1.335 3.069 1.00 0.00 O ATOM 330 CB GLN B 23 -5.267 1.573 4.070 1.00 0.00 C ATOM 331 CG GLN B 23 -4.806 3.019 3.792 1.00 0.00 C ATOM 332 CD GLN B 23 -4.178 3.719 4.990 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.912 3.117 6.025 1.00 0.00 O ATOM 334 NE2 GLN B 23 -3.969 5.022 4.916 1.00 0.00 N ATOM 0 H GLN B 23 -4.126 1.230 1.920 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.250 -0.108 3.117 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -5.946 1.573 4.923 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -4.403 0.971 4.351 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -4.085 3.007 2.974 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -5.662 3.602 3.453 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -4.189 5.526 4.057 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -3.588 5.524 5.718 1.00 0.00 H new ATOM 343 N GLN B 24 -7.190 2.666 1.654 1.00 0.00 N ATOM 344 CA GLN B 24 -8.335 3.469 1.266 1.00 0.00 C ATOM 345 C GLN B 24 -9.366 2.664 0.490 1.00 0.00 C ATOM 346 O GLN B 24 -10.476 3.151 0.294 1.00 0.00 O ATOM 347 CB GLN B 24 -7.861 4.680 0.471 1.00 0.00 C ATOM 348 CG GLN B 24 -8.715 5.912 0.813 1.00 0.00 C ATOM 349 CD GLN B 24 -8.204 7.184 0.152 1.00 0.00 C ATOM 350 OE1 GLN B 24 -8.186 8.248 0.770 1.00 0.00 O ATOM 351 NE2 GLN B 24 -7.785 7.103 -1.098 1.00 0.00 N ATOM 0 H GLN B 24 -6.323 2.939 1.191 1.00 0.00 H new ATOM 0 HA GLN B 24 -8.835 3.810 2.172 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -6.813 4.882 0.694 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -7.925 4.470 -0.597 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -9.744 5.734 0.501 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -8.729 6.050 1.894 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -7.811 6.209 -1.588 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -7.436 7.935 -1.574 1.00 0.00 H new ATOM 360 N TYR B 25 -8.969 1.511 -0.047 1.00 0.00 N ATOM 361 CA TYR B 25 -9.859 0.618 -0.768 1.00 0.00 C ATOM 362 C TYR B 25 -10.896 0.187 0.257 1.00 0.00 C ATOM 363 O TYR B 25 -11.990 0.728 0.238 1.00 0.00 O ATOM 364 CB TYR B 25 -9.088 -0.552 -1.391 1.00 0.00 C ATOM 365 CG TYR B 25 -9.908 -1.326 -2.398 1.00 0.00 C ATOM 366 CD1 TYR B 25 -9.983 -0.863 -3.724 1.00 0.00 C ATOM 367 CD2 TYR B 25 -10.606 -2.488 -2.015 1.00 0.00 C ATOM 368 CE1 TYR B 25 -10.736 -1.566 -4.678 1.00 0.00 C ATOM 369 CE2 TYR B 25 -11.356 -3.201 -2.967 1.00 0.00 C ATOM 370 CZ TYR B 25 -11.416 -2.748 -4.304 1.00 0.00 C ATOM 371 OH TYR B 25 -12.098 -3.468 -5.235 1.00 0.00 O ATOM 0 H TYR B 25 -8.009 1.172 0.010 1.00 0.00 H new ATOM 0 HA TYR B 25 -10.342 1.099 -1.619 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -8.190 -0.171 -1.877 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -8.761 -1.227 -0.600 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -9.459 0.037 -4.010 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -10.565 -2.831 -0.992 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -10.796 -1.205 -5.694 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -11.887 -4.096 -2.676 1.00 0.00 H new ATOM 0 HH TYR B 25 -12.506 -4.251 -4.809 1.00 0.00 H new ATOM 381 N LEU B 26 -10.530 -0.586 1.280 1.00 0.00 N ATOM 382 CA LEU B 26 -11.475 -1.023 2.290 1.00 0.00 C ATOM 383 C LEU B 26 -12.101 0.136 3.075 1.00 0.00 C ATOM 384 O LEU B 26 -13.312 0.123 3.307 1.00 0.00 O ATOM 385 CB LEU B 26 -10.770 -2.093 3.154 1.00 0.00 C ATOM 386 CG LEU B 26 -10.374 -1.745 4.608 1.00 0.00 C ATOM 387 CD1 LEU B 26 -11.547 -1.830 5.597 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.307 -2.736 5.096 1.00 0.00 C ATOM 0 H LEU B 26 -9.577 -0.921 1.425 1.00 0.00 H new ATOM 0 HA LEU B 26 -12.348 -1.478 1.822 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -11.421 -2.966 3.191 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -9.863 -2.393 2.629 1.00 0.00 H new ATOM 0 HG LEU B 26 -10.013 -0.717 4.584 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -11.199 -1.574 6.598 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -12.329 -1.133 5.295 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -11.947 -2.844 5.601 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.026 -2.493 6.121 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -9.708 -3.749 5.060 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -8.429 -2.670 4.454 1.00 0.00 H new ATOM 400 N ASN B 27 -11.337 1.202 3.355 1.00 0.00 N ATOM 401 CA ASN B 27 -11.864 2.349 4.104 1.00 0.00 C ATOM 402 C ASN B 27 -12.981 3.082 3.355 1.00 0.00 C ATOM 403 O ASN B 27 -13.710 3.870 3.955 1.00 0.00 O ATOM 404 CB ASN B 27 -10.741 3.342 4.455 1.00 0.00 C ATOM 405 CG ASN B 27 -10.875 3.928 5.860 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.959 4.049 6.439 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.752 4.286 6.452 1.00 0.00 N ATOM 0 H ASN B 27 -10.360 1.293 3.076 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.291 1.942 5.021 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -9.778 2.838 4.369 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.742 4.154 3.728 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -9.773 4.667 7.398 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.862 4.181 5.964 1.00 0.00 H new ATOM 414 N VAL B 28 -13.153 2.803 2.061 1.00 0.00 N ATOM 415 CA VAL B 28 -14.172 3.419 1.232 1.00 0.00 C ATOM 416 C VAL B 28 -15.043 2.356 0.580 1.00 0.00 C ATOM 417 O VAL B 28 -16.242 2.344 0.817 1.00 0.00 O ATOM 418 CB VAL B 28 -13.526 4.374 0.196 1.00 0.00 C ATOM 419 CG1 VAL B 28 -14.579 4.940 -0.771 1.00 0.00 C ATOM 420 CG2 VAL B 28 -12.797 5.541 0.888 1.00 0.00 C ATOM 0 H VAL B 28 -12.574 2.130 1.558 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.825 4.025 1.860 1.00 0.00 H new ATOM 0 HB VAL B 28 -12.801 3.786 -0.368 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -14.096 5.606 -1.486 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -15.059 4.121 -1.306 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -15.329 5.495 -0.208 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -12.355 6.192 0.134 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -13.508 6.110 1.487 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -12.011 5.148 1.533 1.00 0.00 H new ATOM 430 N VAL B 29 -14.472 1.534 -0.296 1.00 0.00 N ATOM 431 CA VAL B 29 -15.114 0.495 -1.076 1.00 0.00 C ATOM 432 C VAL B 29 -16.056 -0.374 -0.263 1.00 0.00 C ATOM 433 O VAL B 29 -17.273 -0.319 -0.432 1.00 0.00 O ATOM 434 CB VAL B 29 -14.060 -0.214 -1.965 1.00 0.00 C ATOM 435 CG1 VAL B 29 -14.687 -1.343 -2.787 1.00 0.00 C ATOM 436 CG2 VAL B 29 -13.420 0.791 -2.941 1.00 0.00 C ATOM 0 H VAL B 29 -13.472 1.586 -0.489 1.00 0.00 H new ATOM 0 HA VAL B 29 -15.820 0.935 -1.780 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.306 -0.630 -1.297 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -13.919 -1.818 -3.398 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -15.125 -2.082 -2.116 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -15.464 -0.934 -3.433 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -12.682 0.279 -3.559 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -14.192 1.220 -3.579 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -12.932 1.586 -2.377 1.00 0.00 H new ATOM 446 N THR B 30 -15.527 -1.163 0.641 1.00 0.00 N ATOM 447 CA THR B 30 -16.329 -2.038 1.452 1.00 0.00 C ATOM 448 C THR B 30 -17.142 -1.239 2.473 1.00 0.00 C ATOM 449 O THR B 30 -18.311 -1.557 2.726 1.00 0.00 O ATOM 450 CB THR B 30 -15.423 -3.106 2.037 1.00 0.00 C ATOM 451 OG1 THR B 30 -14.381 -2.571 2.815 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.795 -4.000 0.957 1.00 0.00 C ATOM 0 H THR B 30 -14.527 -1.214 0.833 1.00 0.00 H new ATOM 0 HA THR B 30 -17.084 -2.555 0.860 1.00 0.00 H new ATOM 0 HB THR B 30 -16.079 -3.702 2.672 1.00 0.00 H new ATOM 0 HG1 THR B 30 -14.440 -1.593 2.813 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.156 -4.747 1.429 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.584 -4.500 0.395 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.199 -3.388 0.280 1.00 0.00 H new ATOM 460 N ARG B 31 -16.618 -0.088 2.920 1.00 0.00 N ATOM 461 CA ARG B 31 -17.320 0.781 3.867 1.00 0.00 C ATOM 462 C ARG B 31 -18.559 1.444 3.248 1.00 0.00 C ATOM 463 O ARG B 31 -19.460 1.870 3.978 1.00 0.00 O ATOM 464 CB ARG B 31 -16.332 1.813 4.433 1.00 0.00 C ATOM 465 CG ARG B 31 -16.793 2.328 5.802 1.00 0.00 C ATOM 466 CD ARG B 31 -15.759 3.251 6.446 1.00 0.00 C ATOM 467 NE ARG B 31 -15.733 4.580 5.814 1.00 0.00 N ATOM 468 CZ ARG B 31 -15.384 5.719 6.416 1.00 0.00 C ATOM 469 NH1 ARG B 31 -14.942 5.722 7.666 1.00 0.00 N ATOM 470 NH2 ARG B 31 -15.459 6.872 5.772 1.00 0.00 N ATOM 0 H ARG B 31 -15.703 0.262 2.636 1.00 0.00 H new ATOM 0 HA ARG B 31 -17.699 0.169 4.685 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -15.344 1.362 4.525 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -16.238 2.649 3.740 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -17.736 2.863 5.689 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -16.984 1.482 6.462 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -15.982 3.359 7.508 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -14.771 2.796 6.372 1.00 0.00 H new ATOM 0 HE ARG B 31 -16.005 4.635 4.832 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -14.865 4.845 8.182 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -14.679 6.601 8.112 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -15.786 6.896 4.806 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -15.190 7.737 6.241 1.00 0.00 H new ATOM 484 N HIS B 32 -18.654 1.417 1.923 1.00 0.00 N ATOM 485 CA HIS B 32 -19.711 1.927 1.057 1.00 0.00 C ATOM 486 C HIS B 32 -20.696 0.795 0.721 1.00 0.00 C ATOM 487 O HIS B 32 -21.581 0.983 -0.115 1.00 0.00 O ATOM 488 CB HIS B 32 -19.100 2.542 -0.224 1.00 0.00 C ATOM 489 CG HIS B 32 -18.716 3.999 -0.100 1.00 0.00 C ATOM 490 ND1 HIS B 32 -18.890 4.960 -1.073 1.00 0.00 N ATOM 491 CD2 HIS B 32 -18.224 4.626 1.014 1.00 0.00 C ATOM 492 CE1 HIS B 32 -18.603 6.151 -0.522 1.00 0.00 C ATOM 493 NE2 HIS B 32 -18.174 5.997 0.743 1.00 0.00 N ATOM 0 H HIS B 32 -17.911 0.991 1.370 1.00 0.00 H new ATOM 0 HA HIS B 32 -20.259 2.714 1.575 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -18.215 1.969 -0.500 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -19.816 2.436 -1.039 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -17.928 4.148 1.936 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -18.703 7.101 -1.026 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -17.872 6.735 1.379 1.00 0.00 H new ATOM 501 N ARG B 33 -20.633 -0.333 1.443 1.00 0.00 N ATOM 502 CA ARG B 33 -21.478 -1.511 1.263 1.00 0.00 C ATOM 503 C ARG B 33 -21.228 -2.066 -0.134 1.00 0.00 C ATOM 504 O ARG B 33 -22.099 -1.987 -1.010 1.00 0.00 O ATOM 505 CB ARG B 33 -22.965 -1.206 1.550 1.00 0.00 C ATOM 506 CG ARG B 33 -23.195 -0.286 2.756 1.00 0.00 C ATOM 507 CD ARG B 33 -24.680 -0.160 3.115 1.00 0.00 C ATOM 508 NE ARG B 33 -25.514 0.296 1.992 1.00 0.00 N ATOM 509 CZ ARG B 33 -25.518 1.526 1.469 1.00 0.00 C ATOM 510 NH1 ARG B 33 -24.766 2.483 2.001 1.00 0.00 N ATOM 511 NH2 ARG B 33 -26.286 1.811 0.424 1.00 0.00 N ATOM 0 H ARG B 33 -19.960 -0.449 2.201 1.00 0.00 H new ATOM 0 HA ARG B 33 -21.214 -2.278 1.992 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -23.407 -0.746 0.666 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -23.492 -2.146 1.718 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -22.647 -0.673 3.615 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -22.791 0.703 2.539 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -25.046 -1.127 3.461 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -24.788 0.538 3.945 1.00 0.00 H new ATOM 0 HE ARG B 33 -26.146 -0.388 1.575 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -24.182 2.281 2.812 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -24.773 3.420 1.598 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -26.879 1.089 0.015 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -26.283 2.752 0.031 1.00 0.00 H new ATOM 525 N TYR B 34 -19.982 -2.465 -0.393 1.00 0.00 N ATOM 526 CA TYR B 34 -19.581 -3.012 -1.673 1.00 0.00 C ATOM 527 C TYR B 34 -18.466 -4.027 -1.439 1.00 0.00 C ATOM 528 O TYR B 34 -18.142 -4.366 -0.302 1.00 0.00 O ATOM 529 CB TYR B 34 -19.185 -1.874 -2.631 1.00 0.00 C ATOM 530 CG TYR B 34 -19.336 -2.242 -4.091 1.00 0.00 C ATOM 531 CD1 TYR B 34 -20.608 -2.564 -4.601 1.00 0.00 C ATOM 532 CD2 TYR B 34 -18.219 -2.248 -4.945 1.00 0.00 C ATOM 533 CE1 TYR B 34 -20.756 -2.957 -5.940 1.00 0.00 C ATOM 534 CE2 TYR B 34 -18.369 -2.615 -6.292 1.00 0.00 C ATOM 535 CZ TYR B 34 -19.627 -3.023 -6.784 1.00 0.00 C ATOM 536 OH TYR B 34 -19.737 -3.449 -8.066 1.00 0.00 O ATOM 0 H TYR B 34 -19.225 -2.414 0.288 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.407 -3.536 -2.154 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -19.799 -0.999 -2.418 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -18.150 -1.591 -2.440 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -21.474 -2.508 -3.959 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -17.247 -1.971 -4.565 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -21.733 -3.209 -6.324 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -17.517 -2.585 -6.955 1.00 0.00 H new ATOM 0 HH TYR B 34 -18.856 -3.426 -8.495 1.00 0.00 H new