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= 0.771 K(o=0.77,f=0) USER MOD Single : B 23 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : B 24 GLN : amide:sc= 0.573 K(o=0.57,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0.0705 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 13.116 3.651 -0.911 1.00 0.00 N ATOM 122 CA PRO B 11 12.183 4.351 -1.798 1.00 0.00 C ATOM 123 C PRO B 11 10.862 4.389 -0.976 1.00 0.00 C ATOM 124 O PRO B 11 9.766 4.104 -1.458 1.00 0.00 O ATOM 125 CB PRO B 11 12.071 3.467 -3.044 1.00 0.00 C ATOM 126 CG PRO B 11 12.272 2.061 -2.480 1.00 0.00 C ATOM 127 CD PRO B 11 13.341 2.297 -1.417 1.00 0.00 C ATOM 0 HA PRO B 11 12.462 5.357 -2.111 1.00 0.00 H new ATOM 0 HB2 PRO B 11 11.101 3.573 -3.530 1.00 0.00 H new ATOM 0 HB3 PRO B 11 12.828 3.717 -3.787 1.00 0.00 H new ATOM 0 HG2 PRO B 11 11.354 1.657 -2.053 1.00 0.00 H new ATOM 0 HG3 PRO B 11 12.604 1.358 -3.244 1.00 0.00 H new ATOM 0 HD2 PRO B 11 13.262 1.563 -0.615 1.00 0.00 H new ATOM 0 HD3 PRO B 11 14.341 2.200 -1.841 1.00 0.00 H new ATOM 135 N VAL B 12 11.001 4.698 0.319 1.00 0.00 N ATOM 136 CA VAL B 12 10.009 4.780 1.367 1.00 0.00 C ATOM 137 C VAL B 12 8.828 5.642 0.955 1.00 0.00 C ATOM 138 O VAL B 12 7.716 5.135 0.968 1.00 0.00 O ATOM 139 CB VAL B 12 10.692 5.251 2.677 1.00 0.00 C ATOM 140 CG1 VAL B 12 9.767 5.189 3.890 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.902 4.384 3.061 1.00 0.00 C ATOM 0 H VAL B 12 11.926 4.921 0.687 1.00 0.00 H new ATOM 0 HA VAL B 12 9.585 3.793 1.551 1.00 0.00 H new ATOM 0 HB VAL B 12 10.985 6.277 2.452 1.00 0.00 H new ATOM 0 HG11 VAL B 12 10.304 5.531 4.775 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.901 5.829 3.721 1.00 0.00 H new ATOM 0 HG13 VAL B 12 9.435 4.162 4.042 1.00 0.00 H new ATOM 0 HG21 VAL B 12 12.340 4.760 3.985 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.580 3.353 3.205 1.00 0.00 H new ATOM 0 HG23 VAL B 12 12.645 4.424 2.265 1.00 0.00 H new ATOM 151 N GLU B 13 9.047 6.873 0.494 1.00 0.00 N ATOM 152 CA GLU B 13 7.962 7.774 0.109 1.00 0.00 C ATOM 153 C GLU B 13 7.065 7.235 -1.009 1.00 0.00 C ATOM 154 O GLU B 13 5.922 7.678 -1.121 1.00 0.00 O ATOM 155 CB GLU B 13 8.521 9.156 -0.251 1.00 0.00 C ATOM 156 CG GLU B 13 9.267 9.826 0.910 1.00 0.00 C ATOM 157 CD GLU B 13 9.795 11.204 0.509 1.00 0.00 C ATOM 158 OE1 GLU B 13 10.838 11.287 -0.175 1.00 0.00 O ATOM 159 OE2 GLU B 13 9.301 12.209 1.074 1.00 0.00 O ATOM 0 H GLU B 13 9.978 7.272 0.377 1.00 0.00 H new ATOM 0 HA GLU B 13 7.314 7.858 0.982 1.00 0.00 H new ATOM 0 HB2 GLU B 13 9.197 9.058 -1.100 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.702 9.801 -0.569 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.599 9.925 1.766 1.00 0.00 H new ATOM 0 HG3 GLU B 13 10.097 9.194 1.225 1.00 0.00 H new ATOM 166 N ASP B 14 7.561 6.359 -1.888 1.00 0.00 N ATOM 167 CA ASP B 14 6.723 5.800 -2.952 1.00 0.00 C ATOM 168 C ASP B 14 6.025 4.547 -2.424 1.00 0.00 C ATOM 169 O ASP B 14 4.818 4.368 -2.619 1.00 0.00 O ATOM 170 CB ASP B 14 7.527 5.470 -4.212 1.00 0.00 C ATOM 171 CG ASP B 14 6.601 4.847 -5.264 1.00 0.00 C ATOM 172 OD1 ASP B 14 5.666 5.539 -5.736 1.00 0.00 O ATOM 173 OD2 ASP B 14 6.822 3.677 -5.652 1.00 0.00 O ATOM 0 H ASP B 14 8.525 6.025 -1.885 1.00 0.00 H new ATOM 0 HA ASP B 14 5.987 6.551 -3.238 1.00 0.00 H new ATOM 0 HB2 ASP B 14 7.988 6.374 -4.609 1.00 0.00 H new ATOM 0 HB3 ASP B 14 8.335 4.780 -3.970 1.00 0.00 H new ATOM 178 N LEU B 15 6.763 3.715 -1.684 1.00 0.00 N ATOM 179 CA LEU B 15 6.257 2.482 -1.110 1.00 0.00 C ATOM 180 C LEU B 15 5.113 2.763 -0.138 1.00 0.00 C ATOM 181 O LEU B 15 4.053 2.148 -0.253 1.00 0.00 O ATOM 182 CB LEU B 15 7.396 1.732 -0.403 1.00 0.00 C ATOM 183 CG LEU B 15 6.957 0.320 0.029 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.904 -0.622 -1.176 1.00 0.00 C ATOM 185 CD2 LEU B 15 7.935 -0.240 1.060 1.00 0.00 C ATOM 0 H LEU B 15 7.744 3.889 -1.468 1.00 0.00 H new ATOM 0 HA LEU B 15 5.866 1.857 -1.913 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.255 1.659 -1.070 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.718 2.298 0.471 1.00 0.00 H new ATOM 0 HG LEU B 15 5.962 0.393 0.468 1.00 0.00 H new ATOM 0 HD11 LEU B 15 6.592 -1.614 -0.849 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.191 -0.239 -1.906 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.892 -0.685 -1.633 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.616 -1.238 1.359 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.933 -0.293 0.624 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.955 0.411 1.934 1.00 0.00 H new ATOM 197 N ILE B 16 5.302 3.689 0.808 1.00 0.00 N ATOM 198 CA ILE B 16 4.269 4.012 1.782 1.00 0.00 C ATOM 199 C ILE B 16 3.039 4.587 1.087 1.00 0.00 C ATOM 200 O ILE B 16 1.936 4.410 1.604 1.00 0.00 O ATOM 201 CB ILE B 16 4.783 4.929 2.918 1.00 0.00 C ATOM 202 CG1 ILE B 16 5.085 6.365 2.432 1.00 0.00 C ATOM 203 CG2 ILE B 16 5.950 4.245 3.660 1.00 0.00 C ATOM 204 CD1 ILE B 16 5.743 7.277 3.472 1.00 0.00 C ATOM 0 H ILE B 16 6.163 4.225 0.915 1.00 0.00 H new ATOM 0 HA ILE B 16 3.976 3.081 2.268 1.00 0.00 H new ATOM 0 HB ILE B 16 3.986 5.066 3.648 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.735 6.307 1.559 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.152 6.825 2.106 1.00 0.00 H new ATOM 0 HG21 ILE B 16 6.306 4.897 4.458 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.607 3.303 4.087 1.00 0.00 H new ATOM 0 HG23 ILE B 16 6.763 4.051 2.960 1.00 0.00 H new ATOM 0 HD11 ILE B 16 5.915 8.261 3.036 1.00 0.00 H new ATOM 0 HD12 ILE B 16 5.088 7.373 4.338 1.00 0.00 H new ATOM 0 HD13 ILE B 16 6.695 6.847 3.783 1.00 0.00 H new ATOM 216 N ARG B 17 3.171 5.244 -0.073 1.00 0.00 N ATOM 217 CA ARG B 17 2.002 5.795 -0.754 1.00 0.00 C ATOM 218 C ARG B 17 1.190 4.723 -1.456 1.00 0.00 C ATOM 219 O ARG B 17 -0.035 4.763 -1.442 1.00 0.00 O ATOM 220 CB ARG B 17 2.490 6.864 -1.744 1.00 0.00 C ATOM 221 CG ARG B 17 1.364 7.549 -2.532 1.00 0.00 C ATOM 222 CD ARG B 17 1.917 8.568 -3.529 1.00 0.00 C ATOM 223 NE ARG B 17 2.766 7.930 -4.549 1.00 0.00 N ATOM 224 CZ ARG B 17 3.260 8.520 -5.639 1.00 0.00 C ATOM 225 NH1 ARG B 17 2.767 9.680 -6.061 1.00 0.00 N ATOM 226 NH2 ARG B 17 4.227 7.920 -6.316 1.00 0.00 N ATOM 0 H ARG B 17 4.059 5.403 -0.549 1.00 0.00 H new ATOM 0 HA ARG B 17 1.333 6.241 -0.018 1.00 0.00 H new ATOM 0 HB2 ARG B 17 3.049 7.623 -1.197 1.00 0.00 H new ATOM 0 HB3 ARG B 17 3.183 6.403 -2.448 1.00 0.00 H new ATOM 0 HG2 ARG B 17 0.781 6.797 -3.064 1.00 0.00 H new ATOM 0 HG3 ARG B 17 0.685 8.047 -1.840 1.00 0.00 H new ATOM 0 HD2 ARG B 17 1.090 9.085 -4.016 1.00 0.00 H new ATOM 0 HD3 ARG B 17 2.495 9.322 -2.995 1.00 0.00 H new ATOM 0 HE ARG B 17 2.998 6.947 -4.409 1.00 0.00 H new ATOM 0 HH11 ARG B 17 2.005 10.126 -5.551 1.00 0.00 H new ATOM 0 HH12 ARG B 17 3.151 10.124 -6.895 1.00 0.00 H new ATOM 0 HH21 ARG B 17 4.585 7.018 -6.002 1.00 0.00 H new ATOM 0 HH22 ARG B 17 4.614 8.360 -7.151 1.00 0.00 H new ATOM 240 N PHE B 18 1.853 3.651 -1.850 1.00 0.00 N ATOM 241 CA PHE B 18 1.202 2.529 -2.509 1.00 0.00 C ATOM 242 C PHE B 18 0.505 1.700 -1.431 1.00 0.00 C ATOM 243 O PHE B 18 -0.623 1.239 -1.618 1.00 0.00 O ATOM 244 CB PHE B 18 2.243 1.697 -3.277 1.00 0.00 C ATOM 245 CG PHE B 18 1.701 0.416 -3.890 1.00 0.00 C ATOM 246 CD1 PHE B 18 0.804 0.474 -4.974 1.00 0.00 C ATOM 247 CD2 PHE B 18 2.094 -0.837 -3.382 1.00 0.00 C ATOM 248 CE1 PHE B 18 0.297 -0.709 -5.540 1.00 0.00 C ATOM 249 CE2 PHE B 18 1.585 -2.020 -3.949 1.00 0.00 C ATOM 250 CZ PHE B 18 0.681 -1.958 -5.022 1.00 0.00 C ATOM 0 H PHE B 18 2.858 3.532 -1.723 1.00 0.00 H new ATOM 0 HA PHE B 18 0.466 2.873 -3.235 1.00 0.00 H new ATOM 0 HB2 PHE B 18 2.668 2.313 -4.070 1.00 0.00 H new ATOM 0 HB3 PHE B 18 3.058 1.444 -2.599 1.00 0.00 H new ATOM 0 HD1 PHE B 18 0.504 1.432 -5.373 1.00 0.00 H new ATOM 0 HD2 PHE B 18 2.787 -0.890 -2.556 1.00 0.00 H new ATOM 0 HE1 PHE B 18 -0.388 -0.658 -6.373 1.00 0.00 H new ATOM 0 HE2 PHE B 18 1.891 -2.979 -3.558 1.00 0.00 H new ATOM 0 HZ PHE B 18 0.282 -2.867 -5.448 1.00 0.00 H new ATOM 260 N TYR B 19 1.148 1.579 -0.266 1.00 0.00 N ATOM 261 CA TYR B 19 0.628 0.805 0.845 1.00 0.00 C ATOM 262 C TYR B 19 -0.529 1.503 1.549 1.00 0.00 C ATOM 263 O TYR B 19 -1.496 0.843 1.939 1.00 0.00 O ATOM 264 CB TYR B 19 1.758 0.447 1.812 1.00 0.00 C ATOM 265 CG TYR B 19 1.646 -0.985 2.280 1.00 0.00 C ATOM 266 CD1 TYR B 19 2.076 -2.020 1.430 1.00 0.00 C ATOM 267 CD2 TYR B 19 1.060 -1.290 3.520 1.00 0.00 C ATOM 268 CE1 TYR B 19 1.951 -3.359 1.831 1.00 0.00 C ATOM 269 CE2 TYR B 19 0.952 -2.624 3.941 1.00 0.00 C ATOM 270 CZ TYR B 19 1.406 -3.664 3.099 1.00 0.00 C ATOM 271 OH TYR B 19 1.296 -4.957 3.503 1.00 0.00 O ATOM 0 H TYR B 19 2.047 2.020 -0.075 1.00 0.00 H new ATOM 0 HA TYR B 19 0.215 -0.121 0.444 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.720 0.598 1.322 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.730 1.116 2.672 1.00 0.00 H new ATOM 0 HD1 TYR B 19 2.503 -1.784 0.467 1.00 0.00 H new ATOM 0 HD2 TYR B 19 0.691 -0.495 4.151 1.00 0.00 H new ATOM 0 HE1 TYR B 19 2.270 -4.154 1.173 1.00 0.00 H new ATOM 0 HE2 TYR B 19 0.523 -2.855 4.905 1.00 0.00 H new ATOM 0 HH TYR B 19 0.902 -4.987 4.400 1.00 0.00 H new ATOM 281 N ASN B 20 -0.448 2.826 1.717 1.00 0.00 N ATOM 282 CA ASN B 20 -1.504 3.599 2.359 1.00 0.00 C ATOM 283 C ASN B 20 -2.724 3.605 1.448 1.00 0.00 C ATOM 284 O ASN B 20 -3.842 3.466 1.946 1.00 0.00 O ATOM 285 CB ASN B 20 -1.055 5.028 2.689 1.00 0.00 C ATOM 286 CG ASN B 20 -0.414 5.098 4.071 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.057 5.493 5.042 1.00 0.00 O ATOM 288 ND2 ASN B 20 0.794 4.584 4.223 1.00 0.00 N ATOM 0 H ASN B 20 0.349 3.385 1.412 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.754 3.130 3.311 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.344 5.372 1.937 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -1.912 5.700 2.648 1.00 0.00 H new ATOM 0 HD21 ASN B 20 1.204 4.511 5.154 1.00 0.00 H new ATOM 0 HD22 ASN B 20 1.317 4.260 3.409 1.00 0.00 H new ATOM 295 N ASP B 21 -2.533 3.652 0.126 1.00 0.00 N ATOM 296 CA ASP B 21 -3.635 3.641 -0.831 1.00 0.00 C ATOM 297 C ASP B 21 -4.414 2.322 -0.741 1.00 0.00 C ATOM 298 O ASP B 21 -5.644 2.316 -0.851 1.00 0.00 O ATOM 299 CB ASP B 21 -3.117 3.889 -2.241 1.00 0.00 C ATOM 300 CG ASP B 21 -4.255 3.843 -3.250 1.00 0.00 C ATOM 301 OD1 ASP B 21 -5.330 4.457 -3.022 1.00 0.00 O ATOM 302 OD2 ASP B 21 -4.113 3.078 -4.231 1.00 0.00 O ATOM 0 H ASP B 21 -1.610 3.699 -0.307 1.00 0.00 H new ATOM 0 HA ASP B 21 -4.324 4.449 -0.583 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -2.623 4.860 -2.287 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -2.369 3.139 -2.496 1.00 0.00 H new ATOM 307 N LEU B 22 -3.731 1.210 -0.436 1.00 0.00 N ATOM 308 CA LEU B 22 -4.394 -0.088 -0.283 1.00 0.00 C ATOM 309 C LEU B 22 -5.354 0.000 0.913 1.00 0.00 C ATOM 310 O LEU B 22 -6.341 -0.733 0.963 1.00 0.00 O ATOM 311 CB LEU B 22 -3.393 -1.231 -0.025 1.00 0.00 C ATOM 312 CG LEU B 22 -2.541 -1.702 -1.215 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.368 -2.546 -0.705 1.00 0.00 C ATOM 314 CD2 LEU B 22 -3.359 -2.573 -2.172 1.00 0.00 C ATOM 0 H LEU B 22 -2.722 1.185 -0.291 1.00 0.00 H new ATOM 0 HA LEU B 22 -4.920 -0.310 -1.211 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.717 -0.915 0.770 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.950 -2.089 0.352 1.00 0.00 H new ATOM 0 HG LEU B 22 -2.189 -0.815 -1.741 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.765 -2.879 -1.550 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.753 -1.946 -0.034 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.751 -3.414 -0.168 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -2.729 -2.891 -3.003 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -3.728 -3.450 -1.640 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -4.203 -1.999 -2.555 1.00 0.00 H new ATOM 326 N GLN B 23 -5.018 0.784 1.950 1.00 0.00 N ATOM 327 CA GLN B 23 -5.875 0.943 3.124 1.00 0.00 C ATOM 328 C GLN B 23 -7.123 1.724 2.727 1.00 0.00 C ATOM 329 O GLN B 23 -8.214 1.400 3.189 1.00 0.00 O ATOM 330 CB GLN B 23 -5.179 1.674 4.282 1.00 0.00 C ATOM 331 CG GLN B 23 -3.860 1.039 4.739 1.00 0.00 C ATOM 332 CD GLN B 23 -3.257 1.777 5.933 1.00 0.00 C ATOM 333 OE1 GLN B 23 -3.448 2.977 6.100 1.00 0.00 O ATOM 334 NE2 GLN B 23 -2.455 1.108 6.743 1.00 0.00 N ATOM 0 H GLN B 23 -4.151 1.319 1.994 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.126 -0.058 3.476 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.986 2.703 3.980 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -5.861 1.714 5.131 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -4.032 -0.004 5.006 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.149 1.043 3.913 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -2.301 0.110 6.598 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -1.990 1.590 7.513 1.00 0.00 H new ATOM 343 N GLN B 24 -6.970 2.747 1.873 1.00 0.00 N ATOM 344 CA GLN B 24 -8.090 3.564 1.419 1.00 0.00 C ATOM 345 C GLN B 24 -9.134 2.680 0.752 1.00 0.00 C ATOM 346 O GLN B 24 -10.317 2.881 0.992 1.00 0.00 O ATOM 347 CB GLN B 24 -7.664 4.659 0.429 1.00 0.00 C ATOM 348 CG GLN B 24 -6.559 5.567 0.963 1.00 0.00 C ATOM 349 CD GLN B 24 -6.326 6.785 0.078 1.00 0.00 C ATOM 350 OE1 GLN B 24 -6.385 7.906 0.568 1.00 0.00 O ATOM 351 NE2 GLN B 24 -5.995 6.623 -1.199 1.00 0.00 N ATOM 0 H GLN B 24 -6.069 3.025 1.483 1.00 0.00 H new ATOM 0 HA GLN B 24 -8.501 4.054 2.302 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -7.324 4.190 -0.494 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -8.533 5.267 0.176 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -6.819 5.897 1.969 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -5.633 4.998 1.044 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -5.948 5.686 -1.599 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -5.788 7.436 -1.779 1.00 0.00 H new ATOM 360 N TYR B 25 -8.700 1.695 -0.043 1.00 0.00 N ATOM 361 CA TYR B 25 -9.600 0.787 -0.739 1.00 0.00 C ATOM 362 C TYR B 25 -10.541 0.123 0.262 1.00 0.00 C ATOM 363 O TYR B 25 -11.724 0.443 0.300 1.00 0.00 O ATOM 364 CB TYR B 25 -8.807 -0.225 -1.574 1.00 0.00 C ATOM 365 CG TYR B 25 -9.609 -0.776 -2.738 1.00 0.00 C ATOM 366 CD1 TYR B 25 -9.700 -0.020 -3.920 1.00 0.00 C ATOM 367 CD2 TYR B 25 -10.285 -2.007 -2.642 1.00 0.00 C ATOM 368 CE1 TYR B 25 -10.489 -0.462 -4.994 1.00 0.00 C ATOM 369 CE2 TYR B 25 -11.070 -2.460 -3.720 1.00 0.00 C ATOM 370 CZ TYR B 25 -11.204 -1.673 -4.889 1.00 0.00 C ATOM 371 OH TYR B 25 -12.018 -2.075 -5.901 1.00 0.00 O ATOM 0 H TYR B 25 -7.712 1.510 -0.218 1.00 0.00 H new ATOM 0 HA TYR B 25 -10.217 1.348 -1.440 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -7.903 0.251 -1.953 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -8.489 -1.048 -0.935 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -9.157 0.910 -4.003 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -10.202 -2.602 -1.745 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -10.548 0.124 -5.899 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -11.573 -3.414 -3.654 1.00 0.00 H new ATOM 0 HH TYR B 25 -12.434 -2.931 -5.666 1.00 0.00 H new ATOM 381 N LEU B 26 -10.013 -0.638 1.218 1.00 0.00 N ATOM 382 CA LEU B 26 -10.804 -1.320 2.219 1.00 0.00 C ATOM 383 C LEU B 26 -11.573 -0.383 3.168 1.00 0.00 C ATOM 384 O LEU B 26 -12.415 -0.848 3.934 1.00 0.00 O ATOM 385 CB LEU B 26 -9.848 -2.303 2.922 1.00 0.00 C ATOM 386 CG LEU B 26 -9.350 -1.932 4.339 1.00 0.00 C ATOM 387 CD1 LEU B 26 -10.142 -2.651 5.434 1.00 0.00 C ATOM 388 CD2 LEU B 26 -7.877 -2.312 4.524 1.00 0.00 C ATOM 0 H LEU B 26 -9.010 -0.795 1.314 1.00 0.00 H new ATOM 0 HA LEU B 26 -11.625 -1.864 1.751 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -10.347 -3.270 2.984 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -8.975 -2.436 2.284 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.487 -0.854 4.429 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -9.758 -2.360 6.412 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -11.194 -2.377 5.362 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -10.039 -3.729 5.310 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -7.554 -2.040 5.529 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -7.758 -3.386 4.383 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -7.269 -1.781 3.791 1.00 0.00 H new ATOM 400 N ASN B 27 -11.321 0.927 3.145 1.00 0.00 N ATOM 401 CA ASN B 27 -11.986 1.918 3.994 1.00 0.00 C ATOM 402 C ASN B 27 -13.022 2.747 3.248 1.00 0.00 C ATOM 403 O ASN B 27 -13.822 3.434 3.872 1.00 0.00 O ATOM 404 CB ASN B 27 -10.933 2.863 4.565 1.00 0.00 C ATOM 405 CG ASN B 27 -11.342 3.527 5.877 1.00 0.00 C ATOM 406 OD1 ASN B 27 -12.378 3.255 6.487 1.00 0.00 O ATOM 407 ND2 ASN B 27 -10.441 4.326 6.414 1.00 0.00 N ATOM 0 H ASN B 27 -10.630 1.339 2.518 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.508 1.369 4.778 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -10.009 2.308 4.723 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.717 3.638 3.829 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -10.599 4.723 7.340 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -9.586 4.547 5.903 1.00 0.00 H new ATOM 414 N VAL B 28 -13.093 2.601 1.931 1.00 0.00 N ATOM 415 CA VAL B 28 -14.018 3.330 1.067 1.00 0.00 C ATOM 416 C VAL B 28 -14.876 2.368 0.232 1.00 0.00 C ATOM 417 O VAL B 28 -16.071 2.622 0.053 1.00 0.00 O ATOM 418 CB VAL B 28 -13.194 4.307 0.194 1.00 0.00 C ATOM 419 CG1 VAL B 28 -14.079 5.147 -0.730 1.00 0.00 C ATOM 420 CG2 VAL B 28 -12.367 5.312 1.020 1.00 0.00 C ATOM 0 H VAL B 28 -12.493 1.955 1.418 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.724 3.905 1.667 1.00 0.00 H new ATOM 0 HB VAL B 28 -12.534 3.653 -0.376 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -13.455 5.817 -1.322 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -14.638 4.489 -1.395 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -14.775 5.734 -0.132 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -11.813 5.967 0.347 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -13.035 5.910 1.641 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -11.667 4.771 1.657 1.00 0.00 H new ATOM 430 N VAL B 29 -14.344 1.209 -0.165 1.00 0.00 N ATOM 431 CA VAL B 29 -15.031 0.212 -0.974 1.00 0.00 C ATOM 432 C VAL B 29 -16.257 -0.332 -0.247 1.00 0.00 C ATOM 433 O VAL B 29 -17.395 0.027 -0.563 1.00 0.00 O ATOM 434 CB VAL B 29 -14.019 -0.831 -1.536 1.00 0.00 C ATOM 435 CG1 VAL B 29 -13.805 -2.146 -0.772 1.00 0.00 C ATOM 436 CG2 VAL B 29 -14.406 -1.150 -2.985 1.00 0.00 C ATOM 0 H VAL B 29 -13.392 0.935 0.078 1.00 0.00 H new ATOM 0 HA VAL B 29 -15.455 0.667 -1.869 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.056 -0.332 -1.426 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -13.071 -2.757 -1.297 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.443 -1.928 0.233 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -14.749 -2.688 -0.708 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -13.708 -1.879 -3.396 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -15.416 -1.560 -3.010 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -14.370 -0.238 -3.581 1.00 0.00 H new ATOM 446 N THR B 30 -16.021 -1.043 0.841 1.00 0.00 N ATOM 447 CA THR B 30 -17.045 -1.660 1.658 1.00 0.00 C ATOM 448 C THR B 30 -17.844 -0.656 2.495 1.00 0.00 C ATOM 449 O THR B 30 -19.037 -0.879 2.724 1.00 0.00 O ATOM 450 CB THR B 30 -16.385 -2.738 2.534 1.00 0.00 C ATOM 451 OG1 THR B 30 -15.098 -2.352 2.985 1.00 0.00 O ATOM 452 CG2 THR B 30 -16.155 -4.061 1.800 1.00 0.00 C ATOM 0 H THR B 30 -15.078 -1.211 1.190 1.00 0.00 H new ATOM 0 HA THR B 30 -17.782 -2.116 0.997 1.00 0.00 H new ATOM 0 HB THR B 30 -17.092 -2.860 3.355 1.00 0.00 H new ATOM 0 HG1 THR B 30 -14.718 -3.066 3.539 1.00 0.00 H new ATOM 0 HG21 THR B 30 -15.687 -4.776 2.477 1.00 0.00 H new ATOM 0 HG22 THR B 30 -17.111 -4.458 1.457 1.00 0.00 H new ATOM 0 HG23 THR B 30 -15.504 -3.893 0.942 1.00 0.00 H new ATOM 460 N ARG B 31 -17.284 0.517 2.822 1.00 0.00 N ATOM 461 CA ARG B 31 -17.964 1.532 3.639 1.00 0.00 C ATOM 462 C ARG B 31 -19.199 2.129 2.986 1.00 0.00 C ATOM 463 O ARG B 31 -20.108 2.587 3.673 1.00 0.00 O ATOM 464 CB ARG B 31 -16.955 2.641 3.996 1.00 0.00 C ATOM 465 CG ARG B 31 -17.497 3.645 5.026 1.00 0.00 C ATOM 466 CD ARG B 31 -16.446 4.641 5.539 1.00 0.00 C ATOM 467 NE ARG B 31 -15.718 5.350 4.473 1.00 0.00 N ATOM 468 CZ ARG B 31 -16.187 6.238 3.593 1.00 0.00 C ATOM 469 NH1 ARG B 31 -17.471 6.560 3.568 1.00 0.00 N ATOM 470 NH2 ARG B 31 -15.364 6.784 2.709 1.00 0.00 N ATOM 0 H ARG B 31 -16.346 0.789 2.527 1.00 0.00 H new ATOM 0 HA ARG B 31 -18.326 1.030 4.536 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -16.046 2.184 4.387 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -16.677 3.176 3.088 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -18.321 4.200 4.578 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -17.906 3.095 5.874 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -16.938 5.374 6.178 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -15.728 4.107 6.161 1.00 0.00 H new ATOM 0 HE ARG B 31 -14.724 5.134 4.397 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -18.118 6.128 4.227 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -17.813 7.240 2.889 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -14.377 6.525 2.703 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -15.717 7.463 2.035 1.00 0.00 H new ATOM 484 N HIS B 32 -19.334 1.938 1.691 1.00 0.00 N ATOM 485 CA HIS B 32 -20.439 2.428 0.884 1.00 0.00 C ATOM 486 C HIS B 32 -21.475 1.310 0.724 1.00 0.00 C ATOM 487 O HIS B 32 -22.049 1.154 -0.353 1.00 0.00 O ATOM 488 CB HIS B 32 -19.837 2.953 -0.434 1.00 0.00 C ATOM 489 CG HIS B 32 -20.059 4.421 -0.656 1.00 0.00 C ATOM 490 ND1 HIS B 32 -20.697 4.998 -1.727 1.00 0.00 N ATOM 491 CD2 HIS B 32 -19.536 5.423 0.111 1.00 0.00 C ATOM 492 CE1 HIS B 32 -20.557 6.326 -1.618 1.00 0.00 C ATOM 493 NE2 HIS B 32 -19.842 6.635 -0.522 1.00 0.00 N ATOM 0 H HIS B 32 -18.649 1.415 1.145 1.00 0.00 H new ATOM 0 HA HIS B 32 -20.980 3.255 1.344 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -18.766 2.752 -0.440 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -20.270 2.399 -1.267 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -18.988 5.303 1.034 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -20.962 7.047 -2.313 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -19.575 7.569 -0.212 1.00 0.00 H new ATOM 501 N ARG B 33 -21.777 0.576 1.811 1.00 0.00 N ATOM 502 CA ARG B 33 -22.717 -0.555 1.827 1.00 0.00 C ATOM 503 C ARG B 33 -22.330 -1.487 0.678 1.00 0.00 C ATOM 504 O ARG B 33 -23.138 -1.758 -0.213 1.00 0.00 O ATOM 505 CB ARG B 33 -24.190 -0.095 1.775 1.00 0.00 C ATOM 506 CG ARG B 33 -24.621 0.770 2.967 1.00 0.00 C ATOM 507 CD ARG B 33 -26.060 1.284 2.811 1.00 0.00 C ATOM 508 NE ARG B 33 -26.387 2.276 3.852 1.00 0.00 N ATOM 509 CZ ARG B 33 -26.786 2.030 5.109 1.00 0.00 C ATOM 510 NH1 ARG B 33 -27.202 0.821 5.475 1.00 0.00 N ATOM 511 NH2 ARG B 33 -26.747 3.010 6.005 1.00 0.00 N ATOM 0 H ARG B 33 -21.362 0.760 2.725 1.00 0.00 H new ATOM 0 HA ARG B 33 -22.644 -1.097 2.770 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -24.351 0.467 0.855 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -24.832 -0.974 1.728 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -24.541 0.188 3.885 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -23.942 1.617 3.066 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -26.184 1.733 1.825 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -26.756 0.448 2.870 1.00 0.00 H new ATOM 0 HE ARG B 33 -26.300 3.257 3.587 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -27.222 0.061 4.795 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -27.501 0.654 6.436 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -26.417 3.936 5.734 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -27.048 2.836 6.964 1.00 0.00 H new ATOM 525 N TYR B 34 -21.049 -1.864 0.622 1.00 0.00 N ATOM 526 CA TYR B 34 -20.518 -2.717 -0.428 1.00 0.00 C ATOM 527 C TYR B 34 -19.586 -3.780 0.146 1.00 0.00 C ATOM 528 O TYR B 34 -18.687 -4.271 -0.528 1.00 0.00 O ATOM 529 CB TYR B 34 -19.857 -1.824 -1.490 1.00 0.00 C ATOM 530 CG TYR B 34 -20.374 -2.085 -2.883 1.00 0.00 C ATOM 531 CD1 TYR B 34 -21.588 -1.513 -3.303 1.00 0.00 C ATOM 532 CD2 TYR B 34 -19.648 -2.914 -3.752 1.00 0.00 C ATOM 533 CE1 TYR B 34 -22.036 -1.711 -4.621 1.00 0.00 C ATOM 534 CE2 TYR B 34 -20.081 -3.109 -5.071 1.00 0.00 C ATOM 535 CZ TYR B 34 -21.262 -2.483 -5.521 1.00 0.00 C ATOM 536 OH TYR B 34 -21.637 -2.632 -6.816 1.00 0.00 O ATOM 0 H TYR B 34 -20.353 -1.580 1.311 1.00 0.00 H new ATOM 0 HA TYR B 34 -21.319 -3.276 -0.912 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -20.028 -0.778 -1.235 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -18.779 -1.985 -1.472 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -22.175 -0.923 -2.615 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -18.751 -3.404 -3.403 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -22.969 -1.275 -4.946 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -19.512 -3.737 -5.741 1.00 0.00 H new ATOM 0 HH TYR B 34 -20.984 -3.194 -7.283 1.00 0.00 H new