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=-0.00795 K(o=-0.008,f=-0.9) USER MOD Single : B 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,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=-0.23) USER MOD Single : B 30 THR OG1 : rot -128:sc= 1.06 USER MOD Single : B 32 HIS : no HD1:sc= -0.0953 X(o=-0.095,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO B 11 12.680 3.624 -1.980 1.00 0.00 N ATOM 122 CA PRO B 11 11.430 4.284 -2.299 1.00 0.00 C ATOM 123 C PRO B 11 10.787 4.671 -0.968 1.00 0.00 C ATOM 124 O PRO B 11 10.770 3.864 -0.032 1.00 0.00 O ATOM 125 CB PRO B 11 10.603 3.250 -3.059 1.00 0.00 C ATOM 126 CG PRO B 11 11.141 1.904 -2.570 1.00 0.00 C ATOM 127 CD PRO B 11 12.613 2.201 -2.275 1.00 0.00 C ATOM 0 HA PRO B 11 11.532 5.184 -2.906 1.00 0.00 H new ATOM 0 HB2 PRO B 11 9.540 3.355 -2.844 1.00 0.00 H new ATOM 0 HB3 PRO B 11 10.723 3.359 -4.137 1.00 0.00 H new ATOM 0 HG2 PRO B 11 10.614 1.559 -1.680 1.00 0.00 H new ATOM 0 HG3 PRO B 11 11.031 1.128 -3.327 1.00 0.00 H new ATOM 0 HD2 PRO B 11 12.970 1.610 -1.432 1.00 0.00 H new ATOM 0 HD3 PRO B 11 13.241 1.949 -3.129 1.00 0.00 H new ATOM 135 N VAL B 12 10.247 5.885 -0.872 1.00 0.00 N ATOM 136 CA VAL B 12 9.603 6.366 0.326 1.00 0.00 C ATOM 137 C VAL B 12 8.240 6.913 -0.068 1.00 0.00 C ATOM 138 O VAL B 12 7.249 6.316 0.330 1.00 0.00 O ATOM 139 CB VAL B 12 10.483 7.372 1.088 1.00 0.00 C ATOM 140 CG1 VAL B 12 10.946 6.738 2.407 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.724 7.915 0.365 1.00 0.00 C ATOM 0 H VAL B 12 10.250 6.560 -1.636 1.00 0.00 H new ATOM 0 HA VAL B 12 9.457 5.553 1.037 1.00 0.00 H new ATOM 0 HB VAL B 12 9.831 8.236 1.217 1.00 0.00 H new ATOM 0 HG11 VAL B 12 11.570 7.446 2.952 1.00 0.00 H new ATOM 0 HG12 VAL B 12 10.077 6.481 3.012 1.00 0.00 H new ATOM 0 HG13 VAL B 12 11.520 5.836 2.195 1.00 0.00 H new ATOM 0 HG21 VAL B 12 12.249 8.612 1.018 1.00 0.00 H new ATOM 0 HG22 VAL B 12 12.386 7.088 0.109 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.418 8.431 -0.545 1.00 0.00 H new ATOM 151 N GLU B 13 8.169 7.886 -0.985 1.00 0.00 N ATOM 152 CA GLU B 13 6.891 8.447 -1.415 1.00 0.00 C ATOM 153 C GLU B 13 5.968 7.354 -1.959 1.00 0.00 C ATOM 154 O GLU B 13 4.812 7.257 -1.549 1.00 0.00 O ATOM 155 CB GLU B 13 7.140 9.552 -2.459 1.00 0.00 C ATOM 156 CG GLU B 13 5.879 9.875 -3.271 1.00 0.00 C ATOM 157 CD GLU B 13 6.019 11.125 -4.133 1.00 0.00 C ATOM 158 OE1 GLU B 13 6.096 12.226 -3.537 1.00 0.00 O ATOM 159 OE2 GLU B 13 5.630 11.028 -5.319 1.00 0.00 O ATOM 0 H GLU B 13 8.983 8.298 -1.441 1.00 0.00 H new ATOM 0 HA GLU B 13 6.387 8.890 -0.556 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.487 10.454 -1.955 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.935 9.238 -3.135 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.640 9.026 -3.911 1.00 0.00 H new ATOM 0 HG3 GLU B 13 5.039 10.005 -2.588 1.00 0.00 H new ATOM 166 N ASP B 14 6.484 6.530 -2.868 1.00 0.00 N ATOM 167 CA ASP B 14 5.717 5.452 -3.477 1.00 0.00 C ATOM 168 C ASP B 14 5.422 4.331 -2.494 1.00 0.00 C ATOM 169 O ASP B 14 4.372 3.704 -2.568 1.00 0.00 O ATOM 170 CB ASP B 14 6.493 4.889 -4.662 1.00 0.00 C ATOM 171 CG ASP B 14 5.625 3.970 -5.512 1.00 0.00 C ATOM 172 OD1 ASP B 14 4.478 4.378 -5.802 1.00 0.00 O ATOM 173 OD2 ASP B 14 6.242 3.123 -6.201 1.00 0.00 O ATOM 0 H ASP B 14 7.446 6.593 -3.202 1.00 0.00 H new ATOM 0 HA ASP B 14 4.763 5.868 -3.803 1.00 0.00 H new ATOM 0 HB2 ASP B 14 6.867 5.708 -5.276 1.00 0.00 H new ATOM 0 HB3 ASP B 14 7.362 4.339 -4.301 1.00 0.00 H new ATOM 178 N LEU B 15 6.358 4.065 -1.583 1.00 0.00 N ATOM 179 CA LEU B 15 6.220 3.031 -0.574 1.00 0.00 C ATOM 180 C LEU B 15 5.042 3.366 0.328 1.00 0.00 C ATOM 181 O LEU B 15 4.163 2.529 0.526 1.00 0.00 O ATOM 182 CB LEU B 15 7.525 2.920 0.223 1.00 0.00 C ATOM 183 CG LEU B 15 7.479 1.831 1.304 1.00 0.00 C ATOM 184 CD1 LEU B 15 7.520 0.432 0.687 1.00 0.00 C ATOM 185 CD2 LEU B 15 8.679 2.014 2.227 1.00 0.00 C ATOM 0 H LEU B 15 7.242 4.571 -1.530 1.00 0.00 H new ATOM 0 HA LEU B 15 6.027 2.066 -1.043 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.346 2.709 -0.463 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.740 3.880 0.692 1.00 0.00 H new ATOM 0 HG LEU B 15 6.546 1.925 1.860 1.00 0.00 H new ATOM 0 HD11 LEU B 15 7.486 -0.316 1.479 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.663 0.300 0.026 1.00 0.00 H new ATOM 0 HD13 LEU B 15 8.440 0.313 0.115 1.00 0.00 H new ATOM 0 HD21 LEU B 15 8.662 1.248 3.002 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.599 1.926 1.649 1.00 0.00 H new ATOM 0 HD23 LEU B 15 8.635 3.000 2.690 1.00 0.00 H new ATOM 197 N ILE B 16 5.018 4.581 0.882 1.00 0.00 N ATOM 198 CA ILE B 16 3.926 4.977 1.752 1.00 0.00 C ATOM 199 C ILE B 16 2.634 5.075 0.935 1.00 0.00 C ATOM 200 O ILE B 16 1.590 4.617 1.411 1.00 0.00 O ATOM 201 CB ILE B 16 4.273 6.246 2.566 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.340 7.536 1.723 1.00 0.00 C ATOM 203 CG2 ILE B 16 5.577 6.000 3.352 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.645 8.799 2.531 1.00 0.00 C ATOM 0 H ILE B 16 5.735 5.293 0.742 1.00 0.00 H new ATOM 0 HA ILE B 16 3.759 4.212 2.511 1.00 0.00 H new ATOM 0 HB ILE B 16 3.452 6.423 3.261 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.105 7.416 0.956 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.389 7.669 1.207 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.828 6.891 3.928 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.440 5.156 4.029 1.00 0.00 H new ATOM 0 HG23 ILE B 16 6.386 5.779 2.655 1.00 0.00 H new ATOM 0 HD11 ILE B 16 4.674 9.660 1.863 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.868 8.948 3.281 1.00 0.00 H new ATOM 0 HD13 ILE B 16 5.610 8.690 3.025 1.00 0.00 H new ATOM 216 N ARG B 17 2.711 5.517 -0.329 1.00 0.00 N ATOM 217 CA ARG B 17 1.539 5.647 -1.190 1.00 0.00 C ATOM 218 C ARG B 17 0.917 4.315 -1.571 1.00 0.00 C ATOM 219 O ARG B 17 -0.308 4.234 -1.632 1.00 0.00 O ATOM 220 CB ARG B 17 1.939 6.484 -2.422 1.00 0.00 C ATOM 221 CG ARG B 17 0.933 6.509 -3.580 1.00 0.00 C ATOM 222 CD ARG B 17 1.172 5.376 -4.595 1.00 0.00 C ATOM 223 NE ARG B 17 -0.099 4.870 -5.123 1.00 0.00 N ATOM 224 CZ ARG B 17 -0.953 5.504 -5.932 1.00 0.00 C ATOM 225 NH1 ARG B 17 -0.625 6.660 -6.502 1.00 0.00 N ATOM 226 NH2 ARG B 17 -2.165 4.996 -6.100 1.00 0.00 N ATOM 0 H ARG B 17 3.586 5.792 -0.776 1.00 0.00 H new ATOM 0 HA ARG B 17 0.752 6.158 -0.635 1.00 0.00 H new ATOM 0 HB2 ARG B 17 2.113 7.510 -2.097 1.00 0.00 H new ATOM 0 HB3 ARG B 17 2.888 6.104 -2.801 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -0.078 6.427 -3.180 1.00 0.00 H new ATOM 0 HG3 ARG B 17 0.997 7.470 -4.091 1.00 0.00 H new ATOM 0 HD2 ARG B 17 1.791 5.741 -5.414 1.00 0.00 H new ATOM 0 HD3 ARG B 17 1.721 4.564 -4.118 1.00 0.00 H new ATOM 0 HE ARG B 17 -0.361 3.926 -4.840 1.00 0.00 H new ATOM 0 HH11 ARG B 17 0.290 7.075 -6.324 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -1.288 7.132 -7.117 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -2.430 4.138 -5.616 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -2.833 5.463 -6.713 1.00 0.00 H new ATOM 240 N PHE B 18 1.714 3.259 -1.590 1.00 0.00 N ATOM 241 CA PHE B 18 1.263 1.912 -1.936 1.00 0.00 C ATOM 242 C PHE B 18 0.672 1.196 -0.719 1.00 0.00 C ATOM 243 O PHE B 18 0.109 0.106 -0.839 1.00 0.00 O ATOM 244 CB PHE B 18 2.374 1.114 -2.634 1.00 0.00 C ATOM 245 CG PHE B 18 1.947 -0.216 -3.245 1.00 0.00 C ATOM 246 CD1 PHE B 18 0.714 -0.356 -3.917 1.00 0.00 C ATOM 247 CD2 PHE B 18 2.800 -1.331 -3.148 1.00 0.00 C ATOM 248 CE1 PHE B 18 0.340 -1.594 -4.469 1.00 0.00 C ATOM 249 CE2 PHE B 18 2.429 -2.568 -3.706 1.00 0.00 C ATOM 250 CZ PHE B 18 1.197 -2.701 -4.367 1.00 0.00 C ATOM 0 H PHE B 18 2.707 3.309 -1.363 1.00 0.00 H new ATOM 0 HA PHE B 18 0.453 1.995 -2.660 1.00 0.00 H new ATOM 0 HB2 PHE B 18 2.802 1.734 -3.422 1.00 0.00 H new ATOM 0 HB3 PHE B 18 3.168 0.923 -1.912 1.00 0.00 H new ATOM 0 HD1 PHE B 18 0.053 0.493 -4.008 1.00 0.00 H new ATOM 0 HD2 PHE B 18 3.749 -1.236 -2.640 1.00 0.00 H new ATOM 0 HE1 PHE B 18 -0.610 -1.693 -4.973 1.00 0.00 H new ATOM 0 HE2 PHE B 18 3.092 -3.416 -3.626 1.00 0.00 H new ATOM 0 HZ PHE B 18 0.910 -3.650 -4.795 1.00 0.00 H new ATOM 260 N TYR B 19 0.875 1.744 0.481 1.00 0.00 N ATOM 261 CA TYR B 19 0.309 1.176 1.693 1.00 0.00 C ATOM 262 C TYR B 19 -0.971 1.956 1.979 1.00 0.00 C ATOM 263 O TYR B 19 -1.979 1.365 2.356 1.00 0.00 O ATOM 264 CB TYR B 19 1.288 1.213 2.869 1.00 0.00 C ATOM 265 CG TYR B 19 1.042 0.042 3.800 1.00 0.00 C ATOM 266 CD1 TYR B 19 1.618 -1.204 3.494 1.00 0.00 C ATOM 267 CD2 TYR B 19 0.169 0.153 4.901 1.00 0.00 C ATOM 268 CE1 TYR B 19 1.355 -2.325 4.295 1.00 0.00 C ATOM 269 CE2 TYR B 19 -0.106 -0.973 5.703 1.00 0.00 C ATOM 270 CZ TYR B 19 0.503 -2.217 5.413 1.00 0.00 C ATOM 271 OH TYR B 19 0.284 -3.315 6.188 1.00 0.00 O ATOM 0 H TYR B 19 1.431 2.585 0.633 1.00 0.00 H new ATOM 0 HA TYR B 19 0.091 0.117 1.554 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.313 1.182 2.498 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.175 2.150 3.415 1.00 0.00 H new ATOM 0 HD1 TYR B 19 2.267 -1.298 2.636 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -0.290 1.103 5.131 1.00 0.00 H new ATOM 0 HE1 TYR B 19 1.807 -3.276 4.054 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -0.783 -0.886 6.540 1.00 0.00 H new ATOM 0 HH TYR B 19 -0.324 -3.082 6.920 1.00 0.00 H new ATOM 281 N ASN B 20 -0.946 3.273 1.730 1.00 0.00 N ATOM 282 CA ASN B 20 -2.054 4.194 1.916 1.00 0.00 C ATOM 283 C ASN B 20 -3.196 3.807 0.991 1.00 0.00 C ATOM 284 O ASN B 20 -4.319 3.645 1.452 1.00 0.00 O ATOM 285 CB ASN B 20 -1.640 5.635 1.567 1.00 0.00 C ATOM 286 CG ASN B 20 -0.809 6.344 2.621 1.00 0.00 C ATOM 287 OD1 ASN B 20 -0.894 6.036 3.807 1.00 0.00 O ATOM 288 ND2 ASN B 20 0.026 7.287 2.224 1.00 0.00 N ATOM 0 H ASN B 20 -0.109 3.737 1.377 1.00 0.00 H new ATOM 0 HA ASN B 20 -2.358 4.142 2.961 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -1.076 5.618 0.634 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -2.541 6.220 1.384 1.00 0.00 H new ATOM 0 HD21 ASN B 20 0.611 7.770 2.906 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.086 7.532 1.236 1.00 0.00 H new ATOM 295 N ASP B 21 -2.928 3.706 -0.312 1.00 0.00 N ATOM 296 CA ASP B 21 -3.934 3.365 -1.312 1.00 0.00 C ATOM 297 C ASP B 21 -4.547 1.983 -1.082 1.00 0.00 C ATOM 298 O ASP B 21 -5.774 1.843 -1.131 1.00 0.00 O ATOM 299 CB ASP B 21 -3.400 3.569 -2.744 1.00 0.00 C ATOM 300 CG ASP B 21 -2.318 2.619 -3.274 1.00 0.00 C ATOM 301 OD1 ASP B 21 -1.996 1.597 -2.639 1.00 0.00 O ATOM 302 OD2 ASP B 21 -1.888 2.828 -4.432 1.00 0.00 O ATOM 0 H ASP B 21 -1.999 3.860 -0.703 1.00 0.00 H new ATOM 0 HA ASP B 21 -4.761 4.065 -1.191 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -4.250 3.512 -3.424 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -3.008 4.584 -2.808 1.00 0.00 H new ATOM 307 N LEU B 22 -3.740 1.029 -0.617 1.00 0.00 N ATOM 308 CA LEU B 22 -4.139 -0.342 -0.342 1.00 0.00 C ATOM 309 C LEU B 22 -5.121 -0.401 0.827 1.00 0.00 C ATOM 310 O LEU B 22 -6.008 -1.258 0.810 1.00 0.00 O ATOM 311 CB LEU B 22 -2.873 -1.183 -0.105 1.00 0.00 C ATOM 312 CG LEU B 22 -3.123 -2.665 0.235 1.00 0.00 C ATOM 313 CD1 LEU B 22 -3.794 -3.421 -0.919 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.791 -3.357 0.539 1.00 0.00 C ATOM 0 H LEU B 22 -2.755 1.201 -0.416 1.00 0.00 H new ATOM 0 HA LEU B 22 -4.671 -0.760 -1.196 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.250 -1.132 -0.998 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -2.303 -0.732 0.707 1.00 0.00 H new ATOM 0 HG LEU B 22 -3.787 -2.684 1.099 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -3.949 -4.461 -0.631 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -4.755 -2.960 -1.146 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -3.155 -3.380 -1.801 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.972 -4.405 0.779 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -1.140 -3.292 -0.333 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -1.312 -2.868 1.387 1.00 0.00 H new ATOM 326 N GLN B 23 -4.996 0.495 1.817 1.00 0.00 N ATOM 327 CA GLN B 23 -5.909 0.513 2.959 1.00 0.00 C ATOM 328 C GLN B 23 -7.093 1.445 2.707 1.00 0.00 C ATOM 329 O GLN B 23 -8.219 1.092 3.042 1.00 0.00 O ATOM 330 CB GLN B 23 -5.203 0.858 4.283 1.00 0.00 C ATOM 331 CG GLN B 23 -4.600 2.267 4.372 1.00 0.00 C ATOM 332 CD GLN B 23 -4.092 2.569 5.773 1.00 0.00 C ATOM 333 OE1 GLN B 23 -2.895 2.518 6.059 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.978 2.976 6.659 1.00 0.00 N ATOM 0 H GLN B 23 -4.272 1.213 1.846 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.290 -0.503 3.065 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -5.919 0.738 5.096 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -4.407 0.132 4.448 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -3.780 2.359 3.659 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -5.352 3.004 4.090 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -5.967 3.014 6.411 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.675 3.253 7.593 1.00 0.00 H new ATOM 343 N GLN B 24 -6.868 2.588 2.050 1.00 0.00 N ATOM 344 CA GLN B 24 -7.902 3.570 1.764 1.00 0.00 C ATOM 345 C GLN B 24 -9.012 2.946 0.932 1.00 0.00 C ATOM 346 O GLN B 24 -10.187 3.169 1.221 1.00 0.00 O ATOM 347 CB GLN B 24 -7.281 4.800 1.089 1.00 0.00 C ATOM 348 CG GLN B 24 -8.276 5.961 0.979 1.00 0.00 C ATOM 349 CD GLN B 24 -7.590 7.239 0.504 1.00 0.00 C ATOM 350 OE1 GLN B 24 -7.278 8.125 1.300 1.00 0.00 O ATOM 351 NE2 GLN B 24 -7.426 7.425 -0.790 1.00 0.00 N ATOM 0 H GLN B 24 -5.948 2.854 1.700 1.00 0.00 H new ATOM 0 HA GLN B 24 -8.357 3.905 2.696 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -6.409 5.123 1.657 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -6.930 4.528 0.093 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -9.073 5.695 0.285 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -8.743 6.135 1.949 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -7.685 6.690 -1.448 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -7.040 8.304 -1.134 1.00 0.00 H new ATOM 360 N TYR B 25 -8.660 2.201 -0.117 1.00 0.00 N ATOM 361 CA TYR B 25 -9.667 1.557 -0.946 1.00 0.00 C ATOM 362 C TYR B 25 -10.420 0.545 -0.095 1.00 0.00 C ATOM 363 O TYR B 25 -11.626 0.690 0.043 1.00 0.00 O ATOM 364 CB TYR B 25 -9.050 0.972 -2.220 1.00 0.00 C ATOM 365 CG TYR B 25 -10.044 0.936 -3.363 1.00 0.00 C ATOM 366 CD1 TYR B 25 -10.514 2.152 -3.895 1.00 0.00 C ATOM 367 CD2 TYR B 25 -10.540 -0.284 -3.860 1.00 0.00 C ATOM 368 CE1 TYR B 25 -11.509 2.161 -4.884 1.00 0.00 C ATOM 369 CE2 TYR B 25 -11.523 -0.283 -4.867 1.00 0.00 C ATOM 370 CZ TYR B 25 -12.029 0.940 -5.365 1.00 0.00 C ATOM 371 OH TYR B 25 -13.039 0.948 -6.277 1.00 0.00 O ATOM 0 H TYR B 25 -7.696 2.033 -0.406 1.00 0.00 H new ATOM 0 HA TYR B 25 -10.392 2.287 -1.305 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -8.184 1.567 -2.510 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -8.691 -0.037 -2.019 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -10.105 3.086 -3.539 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -10.167 -1.219 -3.469 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -11.876 3.098 -5.276 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -11.892 -1.219 -5.261 1.00 0.00 H new ATOM 0 HH TYR B 25 -13.281 0.026 -6.505 1.00 0.00 H new ATOM 381 N LEU B 26 -9.739 -0.320 0.653 1.00 0.00 N ATOM 382 CA LEU B 26 -10.376 -1.318 1.500 1.00 0.00 C ATOM 383 C LEU B 26 -11.162 -0.699 2.672 1.00 0.00 C ATOM 384 O LEU B 26 -11.831 -1.427 3.393 1.00 0.00 O ATOM 385 CB LEU B 26 -9.266 -2.324 1.919 1.00 0.00 C ATOM 386 CG LEU B 26 -9.267 -2.850 3.367 1.00 0.00 C ATOM 387 CD1 LEU B 26 -10.251 -4.008 3.585 1.00 0.00 C ATOM 388 CD2 LEU B 26 -7.888 -3.374 3.775 1.00 0.00 C ATOM 0 H LEU B 26 -8.720 -0.346 0.687 1.00 0.00 H new ATOM 0 HA LEU B 26 -11.154 -1.853 0.956 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -9.328 -3.184 1.253 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -8.302 -1.850 1.738 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.563 -1.992 3.971 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -10.205 -4.334 4.624 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -11.263 -3.674 3.354 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.985 -4.839 2.932 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -7.926 -3.737 4.802 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -7.598 -4.190 3.112 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -7.157 -2.569 3.701 1.00 0.00 H new ATOM 400 N ASN B 27 -11.125 0.618 2.882 1.00 0.00 N ATOM 401 CA ASN B 27 -11.849 1.288 3.961 1.00 0.00 C ATOM 402 C ASN B 27 -13.009 2.133 3.442 1.00 0.00 C ATOM 403 O ASN B 27 -14.006 2.324 4.136 1.00 0.00 O ATOM 404 CB ASN B 27 -10.866 2.173 4.721 1.00 0.00 C ATOM 405 CG ASN B 27 -11.520 2.794 5.943 1.00 0.00 C ATOM 406 OD1 ASN B 27 -12.236 2.142 6.695 1.00 0.00 O ATOM 407 ND2 ASN B 27 -11.267 4.061 6.197 1.00 0.00 N ATOM 0 H ASN B 27 -10.584 1.257 2.299 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.276 0.527 4.614 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -10.003 1.583 5.028 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.497 2.960 4.063 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -11.667 4.505 7.023 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -10.671 4.598 5.568 1.00 0.00 H new ATOM 414 N VAL B 28 -12.901 2.618 2.206 1.00 0.00 N ATOM 415 CA VAL B 28 -13.914 3.447 1.555 1.00 0.00 C ATOM 416 C VAL B 28 -14.806 2.586 0.651 1.00 0.00 C ATOM 417 O VAL B 28 -16.012 2.837 0.567 1.00 0.00 O ATOM 418 CB VAL B 28 -13.213 4.609 0.816 1.00 0.00 C ATOM 419 CG1 VAL B 28 -14.190 5.527 0.070 1.00 0.00 C ATOM 420 CG2 VAL B 28 -12.435 5.493 1.808 1.00 0.00 C ATOM 0 H VAL B 28 -12.088 2.441 1.616 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.583 3.892 2.291 1.00 0.00 H new ATOM 0 HB VAL B 28 -12.549 4.132 0.095 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -13.634 6.322 -0.428 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -14.738 4.948 -0.673 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -14.892 5.964 0.780 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -11.949 6.305 1.268 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -13.124 5.908 2.543 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -11.680 4.892 2.316 1.00 0.00 H new ATOM 430 N VAL B 29 -14.260 1.559 -0.009 1.00 0.00 N ATOM 431 CA VAL B 29 -15.009 0.668 -0.890 1.00 0.00 C ATOM 432 C VAL B 29 -16.010 -0.113 -0.050 1.00 0.00 C ATOM 433 O VAL B 29 -17.213 -0.121 -0.305 1.00 0.00 O ATOM 434 CB VAL B 29 -14.031 -0.219 -1.715 1.00 0.00 C ATOM 435 CG1 VAL B 29 -13.709 -1.621 -1.174 1.00 0.00 C ATOM 436 CG2 VAL B 29 -14.578 -0.363 -3.143 1.00 0.00 C ATOM 0 H VAL B 29 -13.270 1.323 0.058 1.00 0.00 H new ATOM 0 HA VAL B 29 -15.581 1.227 -1.630 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.083 0.315 -1.656 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -13.017 -2.122 -1.851 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.253 -1.535 -0.188 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -14.628 -2.202 -1.099 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -13.901 -0.983 -3.731 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -15.562 -0.831 -3.110 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -14.660 0.622 -3.602 1.00 0.00 H new ATOM 446 N THR B 30 -15.518 -0.652 1.054 1.00 0.00 N ATOM 447 CA THR B 30 -16.276 -1.439 1.993 1.00 0.00 C ATOM 448 C THR B 30 -17.412 -0.657 2.640 1.00 0.00 C ATOM 449 O THR B 30 -18.517 -1.191 2.768 1.00 0.00 O ATOM 450 CB THR B 30 -15.316 -1.937 3.069 1.00 0.00 C ATOM 451 OG1 THR B 30 -14.581 -0.838 3.570 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.364 -3.015 2.547 1.00 0.00 C ATOM 0 H THR B 30 -14.540 -0.545 1.324 1.00 0.00 H new ATOM 0 HA THR B 30 -16.738 -2.266 1.454 1.00 0.00 H new ATOM 0 HB THR B 30 -15.905 -2.395 3.864 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.623 -1.039 3.529 1.00 0.00 H new ATOM 0 HG21 THR B 30 -13.702 -3.336 3.351 1.00 0.00 H new ATOM 0 HG22 THR B 30 -14.941 -3.868 2.190 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.770 -2.610 1.728 1.00 0.00 H new ATOM 460 N ARG B 31 -17.208 0.649 2.841 1.00 0.00 N ATOM 461 CA ARG B 31 -18.176 1.540 3.468 1.00 0.00 C ATOM 462 C ARG B 31 -19.458 1.701 2.669 1.00 0.00 C ATOM 463 O ARG B 31 -20.489 2.094 3.206 1.00 0.00 O ATOM 464 CB ARG B 31 -17.457 2.864 3.768 1.00 0.00 C ATOM 465 CG ARG B 31 -18.108 3.705 4.868 1.00 0.00 C ATOM 466 CD ARG B 31 -17.137 4.826 5.261 1.00 0.00 C ATOM 467 NE ARG B 31 -17.701 5.658 6.327 1.00 0.00 N ATOM 468 CZ ARG B 31 -17.147 6.730 6.892 1.00 0.00 C ATOM 469 NH1 ARG B 31 -15.943 7.169 6.540 1.00 0.00 N ATOM 470 NH2 ARG B 31 -17.810 7.322 7.875 1.00 0.00 N ATOM 0 H ARG B 31 -16.347 1.121 2.565 1.00 0.00 H new ATOM 0 HA ARG B 31 -18.530 1.103 4.402 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -16.428 2.647 4.055 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -17.415 3.455 2.853 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -19.050 4.126 4.516 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -18.340 3.084 5.733 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -16.193 4.395 5.592 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -16.917 5.444 4.390 1.00 0.00 H new ATOM 0 HE ARG B 31 -18.620 5.386 6.675 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -15.414 6.682 5.817 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -15.548 7.993 6.993 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -18.713 6.954 8.175 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -17.417 8.145 8.332 1.00 0.00 H new ATOM 484 N HIS B 32 -19.425 1.299 1.408 1.00 0.00 N ATOM 485 CA HIS B 32 -20.512 1.325 0.454 1.00 0.00 C ATOM 486 C HIS B 32 -21.091 -0.097 0.335 1.00 0.00 C ATOM 487 O HIS B 32 -21.580 -0.483 -0.730 1.00 0.00 O ATOM 488 CB HIS B 32 -19.960 1.884 -0.864 1.00 0.00 C ATOM 489 CG HIS B 32 -19.766 3.380 -0.863 1.00 0.00 C ATOM 490 ND1 HIS B 32 -20.243 4.253 -1.815 1.00 0.00 N ATOM 491 CD2 HIS B 32 -19.015 4.103 0.027 1.00 0.00 C ATOM 492 CE1 HIS B 32 -19.764 5.472 -1.519 1.00 0.00 C ATOM 493 NE2 HIS B 32 -18.995 5.429 -0.411 1.00 0.00 N ATOM 0 H HIS B 32 -18.572 0.918 0.999 1.00 0.00 H new ATOM 0 HA HIS B 32 -21.334 1.970 0.763 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -19.005 1.404 -1.078 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -20.640 1.617 -1.673 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -18.526 3.716 0.909 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -19.967 6.366 -2.090 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -18.499 6.209 0.020 1.00 0.00 H new ATOM 501 N ARG B 33 -21.071 -0.877 1.431 1.00 0.00 N ATOM 502 CA ARG B 33 -21.560 -2.256 1.518 1.00 0.00 C ATOM 503 C ARG B 33 -20.861 -3.120 0.464 1.00 0.00 C ATOM 504 O ARG B 33 -21.499 -3.708 -0.417 1.00 0.00 O ATOM 505 CB ARG B 33 -23.094 -2.242 1.431 1.00 0.00 C ATOM 506 CG ARG B 33 -23.780 -3.587 1.723 1.00 0.00 C ATOM 507 CD ARG B 33 -25.298 -3.493 1.509 1.00 0.00 C ATOM 508 NE ARG B 33 -25.624 -3.024 0.149 1.00 0.00 N ATOM 509 CZ ARG B 33 -25.783 -3.762 -0.952 1.00 0.00 C ATOM 510 NH1 ARG B 33 -25.854 -5.088 -0.913 1.00 0.00 N ATOM 511 NH2 ARG B 33 -25.845 -3.154 -2.126 1.00 0.00 N ATOM 0 H ARG B 33 -20.695 -0.543 2.319 1.00 0.00 H new ATOM 0 HA ARG B 33 -21.312 -2.715 2.475 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -23.475 -1.499 2.132 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -23.382 -1.915 0.432 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -23.365 -4.358 1.074 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -23.573 -3.889 2.750 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -25.751 -4.470 1.677 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -25.729 -2.812 2.243 1.00 0.00 H new ATOM 0 HE ARG B 33 -25.742 -2.017 0.037 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -25.787 -5.576 -0.020 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -25.976 -5.618 -1.776 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -25.772 -2.138 -2.179 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -25.966 -3.701 -2.978 1.00 0.00 H new ATOM 525 N TYR B 34 -19.532 -3.118 0.490 1.00 0.00 N ATOM 526 CA TYR B 34 -18.710 -3.876 -0.437 1.00 0.00 C ATOM 527 C TYR B 34 -17.644 -4.641 0.345 1.00 0.00 C ATOM 528 O TYR B 34 -17.484 -4.460 1.550 1.00 0.00 O ATOM 529 CB TYR B 34 -18.128 -2.928 -1.502 1.00 0.00 C ATOM 530 CG TYR B 34 -18.160 -3.509 -2.898 1.00 0.00 C ATOM 531 CD1 TYR B 34 -19.378 -3.557 -3.602 1.00 0.00 C ATOM 532 CD2 TYR B 34 -16.998 -4.040 -3.484 1.00 0.00 C ATOM 533 CE1 TYR B 34 -19.448 -4.164 -4.867 1.00 0.00 C ATOM 534 CE2 TYR B 34 -17.063 -4.651 -4.750 1.00 0.00 C ATOM 535 CZ TYR B 34 -18.289 -4.727 -5.447 1.00 0.00 C ATOM 536 OH TYR B 34 -18.345 -5.368 -6.645 1.00 0.00 O ATOM 0 H TYR B 34 -18.991 -2.580 1.167 1.00 0.00 H new ATOM 0 HA TYR B 34 -19.304 -4.618 -0.971 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -18.688 -1.993 -1.492 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -17.098 -2.686 -1.240 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -20.266 -3.124 -3.166 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -16.054 -3.979 -2.962 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -20.388 -4.200 -5.397 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -16.169 -5.065 -5.192 1.00 0.00 H new ATOM 0 HH TYR B 34 -17.451 -5.689 -6.886 1.00 0.00 H new