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= 0.834 K(o=0.83,f=0) USER MOD Single : B 23 GLN : amide:sc= -0.311 X(o=-0.31,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) USER MOD Single : B 30 THR OG1 : rot 12:sc= 0.115 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 13.886 2.642 -0.440 1.00 0.00 N ATOM 122 CA PRO B 11 12.936 3.437 -1.197 1.00 0.00 C ATOM 123 C PRO B 11 11.599 3.247 -0.456 1.00 0.00 C ATOM 124 O PRO B 11 10.996 2.173 -0.527 1.00 0.00 O ATOM 125 CB PRO B 11 12.972 2.851 -2.612 1.00 0.00 C ATOM 126 CG PRO B 11 13.333 1.382 -2.417 1.00 0.00 C ATOM 127 CD PRO B 11 14.160 1.382 -1.133 1.00 0.00 C ATOM 0 HA PRO B 11 13.129 4.507 -1.277 1.00 0.00 H new ATOM 0 HB2 PRO B 11 12.008 2.959 -3.109 1.00 0.00 H new ATOM 0 HB3 PRO B 11 13.709 3.360 -3.232 1.00 0.00 H new ATOM 0 HG2 PRO B 11 12.443 0.760 -2.321 1.00 0.00 H new ATOM 0 HG3 PRO B 11 13.903 0.994 -3.261 1.00 0.00 H new ATOM 0 HD2 PRO B 11 13.894 0.532 -0.505 1.00 0.00 H new ATOM 0 HD3 PRO B 11 15.222 1.291 -1.360 1.00 0.00 H new ATOM 135 N VAL B 12 11.177 4.234 0.344 1.00 0.00 N ATOM 136 CA VAL B 12 9.943 4.150 1.118 1.00 0.00 C ATOM 137 C VAL B 12 8.869 5.129 0.648 1.00 0.00 C ATOM 138 O VAL B 12 7.694 4.800 0.771 1.00 0.00 O ATOM 139 CB VAL B 12 10.205 4.279 2.642 1.00 0.00 C ATOM 140 CG1 VAL B 12 9.773 2.993 3.364 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.653 4.586 3.056 1.00 0.00 C ATOM 0 H VAL B 12 11.684 5.110 0.469 1.00 0.00 H new ATOM 0 HA VAL B 12 9.545 3.152 0.934 1.00 0.00 H new ATOM 0 HB VAL B 12 9.613 5.146 2.934 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.961 3.095 4.433 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.709 2.822 3.198 1.00 0.00 H new ATOM 0 HG13 VAL B 12 10.341 2.148 2.974 1.00 0.00 H new ATOM 0 HG21 VAL B 12 11.714 4.653 4.142 1.00 0.00 H new ATOM 0 HG22 VAL B 12 12.309 3.790 2.704 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.964 5.533 2.616 1.00 0.00 H new ATOM 151 N GLU B 13 9.221 6.247 0.009 1.00 0.00 N ATOM 152 CA GLU B 13 8.249 7.241 -0.462 1.00 0.00 C ATOM 153 C GLU B 13 7.313 6.658 -1.523 1.00 0.00 C ATOM 154 O GLU B 13 6.140 7.012 -1.600 1.00 0.00 O ATOM 155 CB GLU B 13 9.012 8.468 -0.984 1.00 0.00 C ATOM 156 CG GLU B 13 8.113 9.666 -1.337 1.00 0.00 C ATOM 157 CD GLU B 13 8.915 10.940 -1.638 1.00 0.00 C ATOM 158 OE1 GLU B 13 10.143 10.861 -1.881 1.00 0.00 O ATOM 159 OE2 GLU B 13 8.346 12.056 -1.550 1.00 0.00 O ATOM 0 H GLU B 13 10.190 6.491 -0.198 1.00 0.00 H new ATOM 0 HA GLU B 13 7.611 7.544 0.368 1.00 0.00 H new ATOM 0 HB2 GLU B 13 9.735 8.780 -0.230 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.579 8.180 -1.869 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.502 9.413 -2.203 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.430 9.859 -0.510 1.00 0.00 H new ATOM 166 N ASP B 14 7.821 5.715 -2.303 1.00 0.00 N ATOM 167 CA ASP B 14 7.130 5.006 -3.363 1.00 0.00 C ATOM 168 C ASP B 14 6.483 3.726 -2.840 1.00 0.00 C ATOM 169 O ASP B 14 5.684 3.121 -3.554 1.00 0.00 O ATOM 170 CB ASP B 14 8.125 4.670 -4.484 1.00 0.00 C ATOM 171 CG ASP B 14 9.300 3.798 -4.029 1.00 0.00 C ATOM 172 OD1 ASP B 14 9.970 4.248 -3.071 1.00 0.00 O ATOM 173 OD2 ASP B 14 9.842 3.089 -4.906 1.00 0.00 O ATOM 0 H ASP B 14 8.788 5.407 -2.204 1.00 0.00 H new ATOM 0 HA ASP B 14 6.339 5.648 -3.751 1.00 0.00 H new ATOM 0 HB2 ASP B 14 7.594 4.158 -5.286 1.00 0.00 H new ATOM 0 HB3 ASP B 14 8.514 5.599 -4.901 1.00 0.00 H new ATOM 178 N LEU B 15 6.815 3.289 -1.622 1.00 0.00 N ATOM 179 CA LEU B 15 6.278 2.088 -0.988 1.00 0.00 C ATOM 180 C LEU B 15 5.063 2.447 -0.127 1.00 0.00 C ATOM 181 O LEU B 15 4.024 1.798 -0.219 1.00 0.00 O ATOM 182 CB LEU B 15 7.381 1.415 -0.148 1.00 0.00 C ATOM 183 CG LEU B 15 6.952 0.093 0.520 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.549 -0.984 -0.496 1.00 0.00 C ATOM 185 CD2 LEU B 15 8.116 -0.424 1.373 1.00 0.00 C ATOM 0 H LEU B 15 7.488 3.780 -1.033 1.00 0.00 H new ATOM 0 HA LEU B 15 5.948 1.384 -1.752 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.242 1.222 -0.788 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.708 2.110 0.625 1.00 0.00 H new ATOM 0 HG LEU B 15 6.073 0.299 1.131 1.00 0.00 H new ATOM 0 HD11 LEU B 15 6.257 -1.892 0.032 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.710 -0.626 -1.093 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.393 -1.201 -1.150 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.828 -1.359 1.853 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.985 -0.594 0.738 1.00 0.00 H new ATOM 0 HD23 LEU B 15 8.364 0.314 2.136 1.00 0.00 H new ATOM 197 N ILE B 16 5.153 3.514 0.673 1.00 0.00 N ATOM 198 CA ILE B 16 4.067 3.956 1.546 1.00 0.00 C ATOM 199 C ILE B 16 2.803 4.306 0.770 1.00 0.00 C ATOM 200 O ILE B 16 1.707 4.114 1.299 1.00 0.00 O ATOM 201 CB ILE B 16 4.494 5.161 2.415 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.899 6.385 1.561 1.00 0.00 C ATOM 203 CG2 ILE B 16 5.561 4.716 3.423 1.00 0.00 C ATOM 204 CD1 ILE B 16 5.677 7.462 2.314 1.00 0.00 C ATOM 0 H ILE B 16 5.988 4.097 0.732 1.00 0.00 H new ATOM 0 HA ILE B 16 3.840 3.111 2.196 1.00 0.00 H new ATOM 0 HB ILE B 16 3.637 5.511 2.990 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.503 6.041 0.721 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.998 6.833 1.143 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.861 5.567 4.035 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.153 3.934 4.064 1.00 0.00 H new ATOM 0 HG23 ILE B 16 6.429 4.330 2.888 1.00 0.00 H new ATOM 0 HD11 ILE B 16 5.917 8.280 1.634 1.00 0.00 H new ATOM 0 HD12 ILE B 16 5.071 7.840 3.137 1.00 0.00 H new ATOM 0 HD13 ILE B 16 6.599 7.036 2.709 1.00 0.00 H new ATOM 216 N ARG B 17 2.922 4.764 -0.481 1.00 0.00 N ATOM 217 CA ARG B 17 1.736 5.133 -1.246 1.00 0.00 C ATOM 218 C ARG B 17 0.892 3.938 -1.623 1.00 0.00 C ATOM 219 O ARG B 17 -0.331 4.024 -1.619 1.00 0.00 O ATOM 220 CB ARG B 17 2.143 5.902 -2.511 1.00 0.00 C ATOM 221 CG ARG B 17 2.881 7.217 -2.212 1.00 0.00 C ATOM 222 CD ARG B 17 3.481 7.821 -3.486 1.00 0.00 C ATOM 223 NE ARG B 17 2.429 8.224 -4.435 1.00 0.00 N ATOM 224 CZ ARG B 17 2.590 8.480 -5.735 1.00 0.00 C ATOM 225 NH1 ARG B 17 3.759 8.330 -6.348 1.00 0.00 N ATOM 226 NH2 ARG B 17 1.584 8.987 -6.432 1.00 0.00 N ATOM 0 H ARG B 17 3.808 4.885 -0.972 1.00 0.00 H new ATOM 0 HA ARG B 17 1.128 5.769 -0.603 1.00 0.00 H new ATOM 0 HB2 ARG B 17 2.782 5.266 -3.125 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.251 6.119 -3.098 1.00 0.00 H new ATOM 0 HG2 ARG B 17 2.191 7.929 -1.760 1.00 0.00 H new ATOM 0 HG3 ARG B 17 3.673 7.035 -1.485 1.00 0.00 H new ATOM 0 HD2 ARG B 17 4.092 8.686 -3.228 1.00 0.00 H new ATOM 0 HD3 ARG B 17 4.142 7.094 -3.959 1.00 0.00 H new ATOM 0 HE ARG B 17 1.484 8.317 -4.062 1.00 0.00 H new ATOM 0 HH11 ARG B 17 4.573 8.009 -5.823 1.00 0.00 H new ATOM 0 HH12 ARG B 17 3.843 8.536 -7.343 1.00 0.00 H new ATOM 0 HH21 ARG B 17 0.693 9.180 -5.975 1.00 0.00 H new ATOM 0 HH22 ARG B 17 1.701 9.185 -7.426 1.00 0.00 H new ATOM 240 N PHE B 18 1.527 2.784 -1.729 1.00 0.00 N ATOM 241 CA PHE B 18 0.846 1.547 -2.072 1.00 0.00 C ATOM 242 C PHE B 18 -0.003 1.128 -0.874 1.00 0.00 C ATOM 243 O PHE B 18 -1.162 0.737 -1.022 1.00 0.00 O ATOM 244 CB PHE B 18 1.871 0.460 -2.440 1.00 0.00 C ATOM 245 CG PHE B 18 1.353 -0.584 -3.414 1.00 0.00 C ATOM 246 CD1 PHE B 18 0.320 -1.471 -3.051 1.00 0.00 C ATOM 247 CD2 PHE B 18 1.915 -0.669 -4.701 1.00 0.00 C ATOM 248 CE1 PHE B 18 -0.159 -2.414 -3.979 1.00 0.00 C ATOM 249 CE2 PHE B 18 1.445 -1.617 -5.623 1.00 0.00 C ATOM 250 CZ PHE B 18 0.403 -2.485 -5.264 1.00 0.00 C ATOM 0 H PHE B 18 2.530 2.678 -1.580 1.00 0.00 H new ATOM 0 HA PHE B 18 0.203 1.691 -2.940 1.00 0.00 H new ATOM 0 HB2 PHE B 18 2.751 0.938 -2.872 1.00 0.00 H new ATOM 0 HB3 PHE B 18 2.196 -0.041 -1.528 1.00 0.00 H new ATOM 0 HD1 PHE B 18 -0.105 -1.427 -2.059 1.00 0.00 H new ATOM 0 HD2 PHE B 18 2.715 0.001 -4.982 1.00 0.00 H new ATOM 0 HE1 PHE B 18 -0.960 -3.084 -3.703 1.00 0.00 H new ATOM 0 HE2 PHE B 18 1.885 -1.678 -6.607 1.00 0.00 H new ATOM 0 HZ PHE B 18 0.033 -3.208 -5.976 1.00 0.00 H new ATOM 260 N TYR B 19 0.568 1.248 0.328 1.00 0.00 N ATOM 261 CA TYR B 19 -0.118 0.870 1.552 1.00 0.00 C ATOM 262 C TYR B 19 -1.254 1.836 1.865 1.00 0.00 C ATOM 263 O TYR B 19 -2.360 1.405 2.192 1.00 0.00 O ATOM 264 CB TYR B 19 0.862 0.779 2.726 1.00 0.00 C ATOM 265 CG TYR B 19 0.425 -0.297 3.695 1.00 0.00 C ATOM 266 CD1 TYR B 19 -0.509 -0.027 4.712 1.00 0.00 C ATOM 267 CD2 TYR B 19 0.864 -1.613 3.481 1.00 0.00 C ATOM 268 CE1 TYR B 19 -1.024 -1.079 5.491 1.00 0.00 C ATOM 269 CE2 TYR B 19 0.363 -2.664 4.259 1.00 0.00 C ATOM 270 CZ TYR B 19 -0.594 -2.408 5.260 1.00 0.00 C ATOM 271 OH TYR B 19 -1.063 -3.437 6.011 1.00 0.00 O ATOM 0 H TYR B 19 1.511 1.608 0.472 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.552 -0.118 1.399 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.863 0.559 2.356 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.915 1.739 3.239 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -0.830 0.988 4.895 1.00 0.00 H new ATOM 0 HD2 TYR B 19 1.593 -1.816 2.711 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -1.748 -0.873 6.266 1.00 0.00 H new ATOM 0 HE2 TYR B 19 0.711 -3.673 4.091 1.00 0.00 H new ATOM 0 HH TYR B 19 -0.657 -4.275 5.707 1.00 0.00 H new ATOM 281 N ASN B 20 -0.989 3.141 1.759 1.00 0.00 N ATOM 282 CA ASN B 20 -1.971 4.183 2.026 1.00 0.00 C ATOM 283 C ASN B 20 -3.167 4.023 1.093 1.00 0.00 C ATOM 284 O ASN B 20 -4.311 4.104 1.549 1.00 0.00 O ATOM 285 CB ASN B 20 -1.341 5.573 1.860 1.00 0.00 C ATOM 286 CG ASN B 20 -0.692 6.050 3.152 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.364 6.564 4.040 1.00 0.00 O ATOM 288 ND2 ASN B 20 0.598 5.829 3.317 1.00 0.00 N ATOM 0 H ASN B 20 -0.076 3.502 1.482 1.00 0.00 H new ATOM 0 HA ASN B 20 -2.314 4.086 3.056 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.594 5.543 1.066 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -2.106 6.286 1.551 1.00 0.00 H new ATOM 0 HD21 ASN B 20 1.052 6.087 4.194 1.00 0.00 H new ATOM 0 HD22 ASN B 20 1.142 5.401 2.568 1.00 0.00 H new ATOM 295 N ASP B 21 -2.912 3.727 -0.180 1.00 0.00 N ATOM 296 CA ASP B 21 -3.938 3.538 -1.196 1.00 0.00 C ATOM 297 C ASP B 21 -4.753 2.283 -0.891 1.00 0.00 C ATOM 298 O ASP B 21 -5.982 2.319 -0.984 1.00 0.00 O ATOM 299 CB ASP B 21 -3.314 3.471 -2.597 1.00 0.00 C ATOM 300 CG ASP B 21 -2.779 4.815 -3.099 1.00 0.00 C ATOM 301 OD1 ASP B 21 -3.032 5.862 -2.454 1.00 0.00 O ATOM 302 OD2 ASP B 21 -2.243 4.833 -4.230 1.00 0.00 O ATOM 0 H ASP B 21 -1.964 3.610 -0.539 1.00 0.00 H new ATOM 0 HA ASP B 21 -4.611 4.395 -1.178 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -2.500 2.747 -2.588 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -4.061 3.102 -3.300 1.00 0.00 H new ATOM 307 N LEU B 22 -4.105 1.163 -0.546 1.00 0.00 N ATOM 308 CA LEU B 22 -4.810 -0.081 -0.215 1.00 0.00 C ATOM 309 C LEU B 22 -5.683 0.138 1.020 1.00 0.00 C ATOM 310 O LEU B 22 -6.829 -0.312 1.053 1.00 0.00 O ATOM 311 CB LEU B 22 -3.829 -1.235 0.051 1.00 0.00 C ATOM 312 CG LEU B 22 -3.230 -1.896 -1.205 1.00 0.00 C ATOM 313 CD1 LEU B 22 -2.183 -2.922 -0.751 1.00 0.00 C ATOM 314 CD2 LEU B 22 -4.289 -2.603 -2.064 1.00 0.00 C ATOM 0 H LEU B 22 -3.089 1.094 -0.489 1.00 0.00 H new ATOM 0 HA LEU B 22 -5.429 -0.353 -1.070 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -3.012 -0.860 0.668 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -4.343 -2.000 0.633 1.00 0.00 H new ATOM 0 HG LEU B 22 -2.787 -1.114 -1.822 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -1.744 -3.404 -1.624 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -1.401 -2.417 -0.184 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -2.659 -3.674 -0.122 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -3.811 -3.051 -2.935 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -4.774 -3.382 -1.476 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -5.035 -1.879 -2.391 1.00 0.00 H new ATOM 326 N GLN B 23 -5.169 0.861 2.019 1.00 0.00 N ATOM 327 CA GLN B 23 -5.916 1.153 3.230 1.00 0.00 C ATOM 328 C GLN B 23 -7.167 1.946 2.861 1.00 0.00 C ATOM 329 O GLN B 23 -8.245 1.568 3.313 1.00 0.00 O ATOM 330 CB GLN B 23 -5.064 1.936 4.235 1.00 0.00 C ATOM 331 CG GLN B 23 -4.088 1.053 5.020 1.00 0.00 C ATOM 332 CD GLN B 23 -3.281 1.824 6.067 1.00 0.00 C ATOM 333 OE1 GLN B 23 -2.934 1.276 7.107 1.00 0.00 O ATOM 334 NE2 GLN B 23 -2.887 3.060 5.798 1.00 0.00 N ATOM 0 H GLN B 23 -4.228 1.255 2.005 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.200 0.214 3.705 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.502 2.704 3.704 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -5.722 2.450 4.936 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -4.646 0.258 5.515 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.401 0.574 4.322 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -3.179 3.511 4.931 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -2.292 3.561 6.458 1.00 0.00 H new ATOM 343 N GLN B 24 -7.046 3.028 2.075 1.00 0.00 N ATOM 344 CA GLN B 24 -8.191 3.844 1.665 1.00 0.00 C ATOM 345 C GLN B 24 -9.212 2.997 0.905 1.00 0.00 C ATOM 346 O GLN B 24 -10.407 3.233 1.048 1.00 0.00 O ATOM 347 CB GLN B 24 -7.768 4.979 0.724 1.00 0.00 C ATOM 348 CG GLN B 24 -7.042 6.153 1.378 1.00 0.00 C ATOM 349 CD GLN B 24 -6.702 7.172 0.300 1.00 0.00 C ATOM 350 OE1 GLN B 24 -7.525 8.028 -0.035 1.00 0.00 O ATOM 351 NE2 GLN B 24 -5.587 6.990 -0.386 1.00 0.00 N ATOM 0 H GLN B 24 -6.153 3.358 1.709 1.00 0.00 H new ATOM 0 HA GLN B 24 -8.620 4.253 2.580 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -7.122 4.562 -0.049 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -8.658 5.361 0.224 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -7.670 6.607 2.144 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -6.134 5.808 1.873 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -4.919 6.277 -0.093 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -5.395 7.562 -1.208 1.00 0.00 H new ATOM 360 N TYR B 25 -8.757 2.070 0.052 1.00 0.00 N ATOM 361 CA TYR B 25 -9.640 1.195 -0.711 1.00 0.00 C ATOM 362 C TYR B 25 -10.535 0.472 0.284 1.00 0.00 C ATOM 363 O TYR B 25 -11.748 0.599 0.212 1.00 0.00 O ATOM 364 CB TYR B 25 -8.813 0.232 -1.577 1.00 0.00 C ATOM 365 CG TYR B 25 -9.629 -0.612 -2.533 1.00 0.00 C ATOM 366 CD1 TYR B 25 -10.249 -1.798 -2.091 1.00 0.00 C ATOM 367 CD2 TYR B 25 -9.750 -0.217 -3.876 1.00 0.00 C ATOM 368 CE1 TYR B 25 -11.009 -2.571 -2.986 1.00 0.00 C ATOM 369 CE2 TYR B 25 -10.504 -0.988 -4.775 1.00 0.00 C ATOM 370 CZ TYR B 25 -11.147 -2.161 -4.330 1.00 0.00 C ATOM 371 OH TYR B 25 -11.890 -2.885 -5.204 1.00 0.00 O ATOM 0 H TYR B 25 -7.765 1.910 -0.125 1.00 0.00 H new ATOM 0 HA TYR B 25 -10.265 1.760 -1.402 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -8.089 0.810 -2.151 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -8.246 -0.429 -0.922 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -10.140 -2.113 -1.064 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -9.261 0.683 -4.218 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -11.487 -3.478 -2.646 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -10.591 -0.683 -5.807 1.00 0.00 H new ATOM 0 HH TYR B 25 -11.874 -2.453 -6.083 1.00 0.00 H new ATOM 381 N LEU B 26 -9.969 -0.207 1.276 1.00 0.00 N ATOM 382 CA LEU B 26 -10.790 -0.900 2.261 1.00 0.00 C ATOM 383 C LEU B 26 -11.625 0.102 3.086 1.00 0.00 C ATOM 384 O LEU B 26 -12.817 -0.094 3.314 1.00 0.00 O ATOM 385 CB LEU B 26 -9.869 -1.840 3.078 1.00 0.00 C ATOM 386 CG LEU B 26 -9.954 -1.828 4.618 1.00 0.00 C ATOM 387 CD1 LEU B 26 -11.224 -2.508 5.140 1.00 0.00 C ATOM 388 CD2 LEU B 26 -8.741 -2.589 5.170 1.00 0.00 C ATOM 0 H LEU B 26 -8.963 -0.292 1.418 1.00 0.00 H new ATOM 0 HA LEU B 26 -11.543 -1.532 1.790 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -10.065 -2.860 2.747 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -8.839 -1.609 2.805 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.972 -0.788 4.945 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -11.234 -2.472 6.229 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -12.100 -1.989 4.751 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -11.242 -3.547 4.811 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -8.779 -2.594 6.259 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -8.757 -3.615 4.802 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -7.824 -2.100 4.841 1.00 0.00 H new ATOM 400 N ASN B 27 -11.062 1.267 3.395 1.00 0.00 N ATOM 401 CA ASN B 27 -11.742 2.287 4.183 1.00 0.00 C ATOM 402 C ASN B 27 -12.882 3.015 3.471 1.00 0.00 C ATOM 403 O ASN B 27 -13.641 3.704 4.157 1.00 0.00 O ATOM 404 CB ASN B 27 -10.732 3.342 4.660 1.00 0.00 C ATOM 405 CG ASN B 27 -10.715 3.445 6.168 1.00 0.00 C ATOM 406 OD1 ASN B 27 -10.334 2.493 6.853 1.00 0.00 O ATOM 407 ND2 ASN B 27 -10.963 4.628 6.687 1.00 0.00 N ATOM 0 H ASN B 27 -10.120 1.529 3.105 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.191 1.737 5.010 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -9.736 3.084 4.300 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.985 4.311 4.230 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -10.841 4.781 7.688 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -11.277 5.392 6.088 1.00 0.00 H new ATOM 414 N VAL B 28 -13.064 2.845 2.154 1.00 0.00 N ATOM 415 CA VAL B 28 -14.109 3.542 1.400 1.00 0.00 C ATOM 416 C VAL B 28 -14.851 2.658 0.391 1.00 0.00 C ATOM 417 O VAL B 28 -16.050 2.853 0.168 1.00 0.00 O ATOM 418 CB VAL B 28 -13.469 4.767 0.702 1.00 0.00 C ATOM 419 CG1 VAL B 28 -14.538 5.617 0.006 1.00 0.00 C ATOM 420 CG2 VAL B 28 -12.717 5.686 1.683 1.00 0.00 C ATOM 0 H VAL B 28 -12.491 2.222 1.585 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.876 3.854 2.109 1.00 0.00 H new ATOM 0 HB VAL B 28 -12.761 4.358 -0.019 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -14.065 6.472 -0.477 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -15.051 5.014 -0.743 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -15.259 5.970 0.743 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -12.289 6.527 1.138 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -13.410 6.057 2.438 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -11.919 5.125 2.168 1.00 0.00 H new ATOM 430 N VAL B 29 -14.166 1.727 -0.267 1.00 0.00 N ATOM 431 CA VAL B 29 -14.764 0.844 -1.254 1.00 0.00 C ATOM 432 C VAL B 29 -15.636 -0.167 -0.539 1.00 0.00 C ATOM 433 O VAL B 29 -16.866 -0.123 -0.615 1.00 0.00 O ATOM 434 CB VAL B 29 -13.691 0.261 -2.205 1.00 0.00 C ATOM 435 CG1 VAL B 29 -14.338 -0.690 -3.213 1.00 0.00 C ATOM 436 CG2 VAL B 29 -13.004 1.394 -2.984 1.00 0.00 C ATOM 0 H VAL B 29 -13.169 1.566 -0.126 1.00 0.00 H new ATOM 0 HA VAL B 29 -15.426 1.390 -1.926 1.00 0.00 H new ATOM 0 HB VAL B 29 -12.959 -0.277 -1.602 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -13.573 -1.093 -3.876 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -14.825 -1.508 -2.681 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -15.079 -0.148 -3.801 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -12.251 0.973 -3.650 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -13.747 1.934 -3.571 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -12.527 2.080 -2.284 1.00 0.00 H new ATOM 446 N THR B 30 -15.003 -1.014 0.251 1.00 0.00 N ATOM 447 CA THR B 30 -15.700 -2.028 0.994 1.00 0.00 C ATOM 448 C THR B 30 -16.573 -1.397 2.077 1.00 0.00 C ATOM 449 O THR B 30 -17.686 -1.862 2.311 1.00 0.00 O ATOM 450 CB THR B 30 -14.696 -3.046 1.502 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.646 -2.485 2.233 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.036 -3.824 0.361 1.00 0.00 C ATOM 0 H THR B 30 -13.993 -1.012 0.391 1.00 0.00 H new ATOM 0 HA THR B 30 -16.397 -2.571 0.355 1.00 0.00 H new ATOM 0 HB THR B 30 -15.295 -3.694 2.142 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.859 -1.553 2.448 1.00 0.00 H new ATOM 0 HG21 THR B 30 -13.325 -4.541 0.773 1.00 0.00 H new ATOM 0 HG22 THR B 30 -14.800 -4.356 -0.207 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.512 -3.131 -0.297 1.00 0.00 H new ATOM 460 N ARG B 31 -16.207 -0.196 2.538 1.00 0.00 N ATOM 461 CA ARG B 31 -16.972 0.546 3.535 1.00 0.00 C ATOM 462 C ARG B 31 -18.352 0.949 3.005 1.00 0.00 C ATOM 463 O ARG B 31 -19.182 1.413 3.774 1.00 0.00 O ATOM 464 CB ARG B 31 -16.159 1.771 3.973 1.00 0.00 C ATOM 465 CG ARG B 31 -16.704 2.559 5.173 1.00 0.00 C ATOM 466 CD ARG B 31 -16.804 1.667 6.408 1.00 0.00 C ATOM 467 NE ARG B 31 -16.991 2.446 7.641 1.00 0.00 N ATOM 468 CZ ARG B 31 -16.474 2.127 8.834 1.00 0.00 C ATOM 469 NH1 ARG B 31 -15.795 0.995 9.000 1.00 0.00 N ATOM 470 NH2 ARG B 31 -16.616 2.955 9.864 1.00 0.00 N ATOM 0 H ARG B 31 -15.365 0.288 2.225 1.00 0.00 H new ATOM 0 HA ARG B 31 -17.150 -0.096 4.398 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -15.147 1.442 4.211 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -16.082 2.451 3.125 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -16.052 3.407 5.383 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -17.686 2.965 4.931 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -17.637 0.975 6.288 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -15.899 1.065 6.494 1.00 0.00 H new ATOM 0 HE ARG B 31 -17.557 3.293 7.583 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -15.664 0.359 8.213 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -15.406 0.763 9.914 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -17.119 3.834 9.746 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -16.222 2.711 10.773 1.00 0.00 H new ATOM 484 N HIS B 32 -18.605 0.774 1.710 1.00 0.00 N ATOM 485 CA HIS B 32 -19.875 1.091 1.074 1.00 0.00 C ATOM 486 C HIS B 32 -20.448 -0.065 0.250 1.00 0.00 C ATOM 487 O HIS B 32 -21.627 -0.035 -0.116 1.00 0.00 O ATOM 488 CB HIS B 32 -19.695 2.365 0.233 1.00 0.00 C ATOM 489 CG HIS B 32 -20.745 3.406 0.488 1.00 0.00 C ATOM 490 ND1 HIS B 32 -21.690 3.828 -0.415 1.00 0.00 N ATOM 491 CD2 HIS B 32 -20.872 4.167 1.620 1.00 0.00 C ATOM 492 CE1 HIS B 32 -22.351 4.852 0.144 1.00 0.00 C ATOM 493 NE2 HIS B 32 -21.921 5.069 1.400 1.00 0.00 N ATOM 0 H HIS B 32 -17.914 0.399 1.061 1.00 0.00 H new ATOM 0 HA HIS B 32 -20.616 1.264 1.854 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -18.714 2.792 0.441 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -19.709 2.098 -0.824 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -20.274 4.086 2.516 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -23.124 5.425 -0.347 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -22.286 5.754 2.061 1.00 0.00 H new ATOM 501 N ARG B 33 -19.680 -1.145 0.108 1.00 0.00 N ATOM 502 CA ARG B 33 -19.993 -2.383 -0.618 1.00 0.00 C ATOM 503 C ARG B 33 -18.842 -3.393 -0.491 1.00 0.00 C ATOM 504 O ARG B 33 -18.082 -3.628 -1.429 1.00 0.00 O ATOM 505 CB ARG B 33 -20.375 -2.116 -2.091 1.00 0.00 C ATOM 506 CG ARG B 33 -19.394 -1.223 -2.863 1.00 0.00 C ATOM 507 CD ARG B 33 -19.522 -1.474 -4.369 1.00 0.00 C ATOM 508 NE ARG B 33 -18.424 -0.835 -5.109 1.00 0.00 N ATOM 509 CZ ARG B 33 -17.198 -1.350 -5.276 1.00 0.00 C ATOM 510 NH1 ARG B 33 -16.856 -2.495 -4.679 1.00 0.00 N ATOM 511 NH2 ARG B 33 -16.310 -0.682 -6.005 1.00 0.00 N ATOM 0 H ARG B 33 -18.751 -1.184 0.528 1.00 0.00 H new ATOM 0 HA ARG B 33 -20.875 -2.825 -0.154 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -20.457 -3.072 -2.608 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -21.362 -1.653 -2.117 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -19.595 -0.175 -2.643 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -18.373 -1.426 -2.539 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -19.519 -2.547 -4.563 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -20.477 -1.088 -4.725 1.00 0.00 H new ATOM 0 HE ARG B 33 -18.611 0.075 -5.530 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -17.530 -2.985 -4.091 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -15.921 -2.880 -4.812 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -16.565 0.210 -6.429 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -15.373 -1.061 -6.141 1.00 0.00 H new ATOM 525 N TYR B 34 -18.692 -3.977 0.696 1.00 0.00 N ATOM 526 CA TYR B 34 -17.682 -4.962 1.052 1.00 0.00 C ATOM 527 C TYR B 34 -17.887 -6.291 0.337 1.00 0.00 C ATOM 528 O TYR B 34 -16.952 -7.071 0.214 1.00 0.00 O ATOM 529 CB TYR B 34 -17.695 -5.167 2.580 1.00 0.00 C ATOM 530 CG TYR B 34 -19.077 -5.440 3.146 1.00 0.00 C ATOM 531 CD1 TYR B 34 -19.917 -4.367 3.512 1.00 0.00 C ATOM 532 CD2 TYR B 34 -19.558 -6.760 3.200 1.00 0.00 C ATOM 533 CE1 TYR B 34 -21.249 -4.613 3.893 1.00 0.00 C ATOM 534 CE2 TYR B 34 -20.883 -7.012 3.588 1.00 0.00 C ATOM 535 CZ TYR B 34 -21.736 -5.940 3.925 1.00 0.00 C ATOM 536 OH TYR B 34 -23.046 -6.189 4.191 1.00 0.00 O ATOM 0 H TYR B 34 -19.310 -3.760 1.478 1.00 0.00 H new ATOM 0 HA TYR B 34 -16.712 -4.581 0.731 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -17.038 -5.999 2.832 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -17.284 -4.279 3.061 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -19.537 -3.356 3.500 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -18.906 -7.582 2.942 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -21.897 -3.791 4.160 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -21.250 -8.027 3.629 1.00 0.00 H new ATOM 0 HH TYR B 34 -23.206 -7.156 4.171 1.00 0.00 H new