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 X(o=0,f=-0.065) USER MOD Single : B 23 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : B 24 GLN : amide:sc= -0.455 X(o=-0.45,f=-0.11) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0.328 K(o=0.33,f=-1.7!) USER MOD Single : B 30 THR OG1 : rot 53:sc= -0.358 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 12.781 -2.269 1.837 1.00 0.00 N ATOM 122 CA PRO B 11 12.208 -1.159 1.108 1.00 0.00 C ATOM 123 C PRO B 11 10.895 -0.956 1.872 1.00 0.00 C ATOM 124 O PRO B 11 9.938 -1.700 1.660 1.00 0.00 O ATOM 125 CB PRO B 11 12.037 -1.650 -0.324 1.00 0.00 C ATOM 126 CG PRO B 11 11.848 -3.162 -0.193 1.00 0.00 C ATOM 127 CD PRO B 11 12.576 -3.521 1.107 1.00 0.00 C ATOM 0 HA PRO B 11 12.767 -0.225 1.047 1.00 0.00 H new ATOM 0 HB2 PRO B 11 11.177 -1.183 -0.803 1.00 0.00 H new ATOM 0 HB3 PRO B 11 12.909 -1.411 -0.932 1.00 0.00 H new ATOM 0 HG2 PRO B 11 10.792 -3.429 -0.145 1.00 0.00 H new ATOM 0 HG3 PRO B 11 12.272 -3.692 -1.046 1.00 0.00 H new ATOM 0 HD2 PRO B 11 11.987 -4.222 1.699 1.00 0.00 H new ATOM 0 HD3 PRO B 11 13.529 -4.005 0.895 1.00 0.00 H new ATOM 135 N VAL B 12 10.906 -0.152 2.931 1.00 0.00 N ATOM 136 CA VAL B 12 9.743 0.089 3.765 1.00 0.00 C ATOM 137 C VAL B 12 9.063 1.404 3.427 1.00 0.00 C ATOM 138 O VAL B 12 7.847 1.413 3.300 1.00 0.00 O ATOM 139 CB VAL B 12 10.134 0.028 5.257 1.00 0.00 C ATOM 140 CG1 VAL B 12 9.587 -1.254 5.887 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.631 0.127 5.584 1.00 0.00 C ATOM 0 H VAL B 12 11.737 0.356 3.235 1.00 0.00 H new ATOM 0 HA VAL B 12 9.018 -0.700 3.563 1.00 0.00 H new ATOM 0 HB VAL B 12 9.687 0.929 5.677 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.867 -1.290 6.940 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.501 -1.267 5.800 1.00 0.00 H new ATOM 0 HG13 VAL B 12 10.003 -2.119 5.371 1.00 0.00 H new ATOM 0 HG21 VAL B 12 11.772 0.072 6.663 1.00 0.00 H new ATOM 0 HG22 VAL B 12 12.163 -0.695 5.106 1.00 0.00 H new ATOM 0 HG23 VAL B 12 12.022 1.075 5.215 1.00 0.00 H new ATOM 151 N GLU B 13 9.807 2.500 3.278 1.00 0.00 N ATOM 152 CA GLU B 13 9.230 3.805 2.962 1.00 0.00 C ATOM 153 C GLU B 13 8.481 3.730 1.633 1.00 0.00 C ATOM 154 O GLU B 13 7.318 4.113 1.529 1.00 0.00 O ATOM 155 CB GLU B 13 10.368 4.828 2.929 1.00 0.00 C ATOM 156 CG GLU B 13 9.912 6.237 2.542 1.00 0.00 C ATOM 157 CD GLU B 13 11.039 7.246 2.743 1.00 0.00 C ATOM 158 OE1 GLU B 13 12.116 7.094 2.115 1.00 0.00 O ATOM 159 OE2 GLU B 13 10.838 8.245 3.472 1.00 0.00 O ATOM 0 H GLU B 13 10.823 2.508 3.373 1.00 0.00 H new ATOM 0 HA GLU B 13 8.506 4.111 3.717 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.841 4.865 3.910 1.00 0.00 H new ATOM 0 HB3 GLU B 13 11.126 4.493 2.221 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.591 6.247 1.501 1.00 0.00 H new ATOM 0 HG3 GLU B 13 9.050 6.523 3.144 1.00 0.00 H new ATOM 166 N ASP B 14 9.136 3.147 0.632 1.00 0.00 N ATOM 167 CA ASP B 14 8.560 2.990 -0.691 1.00 0.00 C ATOM 168 C ASP B 14 7.397 1.992 -0.686 1.00 0.00 C ATOM 169 O ASP B 14 6.524 2.067 -1.550 1.00 0.00 O ATOM 170 CB ASP B 14 9.665 2.530 -1.638 1.00 0.00 C ATOM 171 CG ASP B 14 9.153 2.448 -3.066 1.00 0.00 C ATOM 172 OD1 ASP B 14 9.147 3.496 -3.753 1.00 0.00 O ATOM 173 OD2 ASP B 14 9.084 1.317 -3.600 1.00 0.00 O ATOM 0 H ASP B 14 10.080 2.772 0.720 1.00 0.00 H new ATOM 0 HA ASP B 14 8.151 3.944 -1.023 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.505 3.223 -1.587 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.037 1.555 -1.324 1.00 0.00 H new ATOM 178 N LEU B 15 7.400 1.030 0.247 1.00 0.00 N ATOM 179 CA LEU B 15 6.355 0.021 0.367 1.00 0.00 C ATOM 180 C LEU B 15 5.100 0.630 0.989 1.00 0.00 C ATOM 181 O LEU B 15 4.016 0.504 0.420 1.00 0.00 O ATOM 182 CB LEU B 15 6.840 -1.202 1.178 1.00 0.00 C ATOM 183 CG LEU B 15 5.762 -2.309 1.199 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.372 -3.696 0.976 1.00 0.00 C ATOM 185 CD2 LEU B 15 4.955 -2.326 2.504 1.00 0.00 C ATOM 0 H LEU B 15 8.139 0.935 0.944 1.00 0.00 H new ATOM 0 HA LEU B 15 6.109 -0.332 -0.634 1.00 0.00 H new ATOM 0 HB2 LEU B 15 7.760 -1.592 0.742 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.075 -0.898 2.198 1.00 0.00 H new ATOM 0 HG LEU B 15 5.085 -2.071 0.378 1.00 0.00 H new ATOM 0 HD11 LEU B 15 5.583 -4.448 0.997 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.872 -3.722 0.008 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.095 -3.906 1.764 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.213 -3.123 2.463 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.627 -2.499 3.345 1.00 0.00 H new ATOM 0 HD23 LEU B 15 4.451 -1.368 2.633 1.00 0.00 H new ATOM 197 N ILE B 16 5.226 1.272 2.155 1.00 0.00 N ATOM 198 CA ILE B 16 4.083 1.869 2.835 1.00 0.00 C ATOM 199 C ILE B 16 3.424 2.947 1.976 1.00 0.00 C ATOM 200 O ILE B 16 2.200 3.018 1.990 1.00 0.00 O ATOM 201 CB ILE B 16 4.406 2.329 4.275 1.00 0.00 C ATOM 202 CG1 ILE B 16 5.411 3.500 4.323 1.00 0.00 C ATOM 203 CG2 ILE B 16 4.838 1.108 5.114 1.00 0.00 C ATOM 204 CD1 ILE B 16 5.952 3.825 5.721 1.00 0.00 C ATOM 0 H ILE B 16 6.113 1.389 2.645 1.00 0.00 H new ATOM 0 HA ILE B 16 3.339 1.083 2.964 1.00 0.00 H new ATOM 0 HB ILE B 16 3.502 2.743 4.722 1.00 0.00 H new ATOM 0 HG12 ILE B 16 6.251 3.267 3.669 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.930 4.391 3.919 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.067 1.428 6.131 1.00 0.00 H new ATOM 0 HG22 ILE B 16 4.029 0.378 5.137 1.00 0.00 H new ATOM 0 HG23 ILE B 16 5.723 0.655 4.668 1.00 0.00 H new ATOM 0 HD11 ILE B 16 6.650 4.660 5.656 1.00 0.00 H new ATOM 0 HD12 ILE B 16 5.125 4.094 6.378 1.00 0.00 H new ATOM 0 HD13 ILE B 16 6.467 2.953 6.124 1.00 0.00 H new ATOM 216 N ARG B 17 4.155 3.635 1.084 1.00 0.00 N ATOM 217 CA ARG B 17 3.520 4.658 0.248 1.00 0.00 C ATOM 218 C ARG B 17 2.518 4.076 -0.745 1.00 0.00 C ATOM 219 O ARG B 17 1.560 4.738 -1.152 1.00 0.00 O ATOM 220 CB ARG B 17 4.607 5.463 -0.481 1.00 0.00 C ATOM 221 CG ARG B 17 4.125 6.838 -0.987 1.00 0.00 C ATOM 222 CD ARG B 17 4.718 7.234 -2.347 1.00 0.00 C ATOM 223 NE ARG B 17 6.179 7.048 -2.413 1.00 0.00 N ATOM 224 CZ ARG B 17 6.829 6.103 -3.105 1.00 0.00 C ATOM 225 NH1 ARG B 17 6.178 5.218 -3.852 1.00 0.00 N ATOM 226 NH2 ARG B 17 8.151 6.026 -3.029 1.00 0.00 N ATOM 0 H ARG B 17 5.155 3.506 0.928 1.00 0.00 H new ATOM 0 HA ARG B 17 2.948 5.314 0.904 1.00 0.00 H new ATOM 0 HB2 ARG B 17 5.452 5.609 0.192 1.00 0.00 H new ATOM 0 HB3 ARG B 17 4.971 4.881 -1.328 1.00 0.00 H new ATOM 0 HG2 ARG B 17 3.038 6.827 -1.063 1.00 0.00 H new ATOM 0 HG3 ARG B 17 4.385 7.599 -0.251 1.00 0.00 H new ATOM 0 HD2 ARG B 17 4.246 6.641 -3.130 1.00 0.00 H new ATOM 0 HD3 ARG B 17 4.480 8.278 -2.551 1.00 0.00 H new ATOM 0 HE ARG B 17 6.751 7.703 -1.880 1.00 0.00 H new ATOM 0 HH11 ARG B 17 5.160 5.249 -3.908 1.00 0.00 H new ATOM 0 HH12 ARG B 17 6.696 4.508 -4.370 1.00 0.00 H new ATOM 0 HH21 ARG B 17 8.668 6.684 -2.446 1.00 0.00 H new ATOM 0 HH22 ARG B 17 8.651 5.308 -3.554 1.00 0.00 H new ATOM 240 N PHE B 18 2.719 2.823 -1.118 1.00 0.00 N ATOM 241 CA PHE B 18 1.839 2.107 -2.024 1.00 0.00 C ATOM 242 C PHE B 18 0.709 1.498 -1.189 1.00 0.00 C ATOM 243 O PHE B 18 -0.444 1.443 -1.620 1.00 0.00 O ATOM 244 CB PHE B 18 2.631 1.005 -2.748 1.00 0.00 C ATOM 245 CG PHE B 18 1.767 0.035 -3.534 1.00 0.00 C ATOM 246 CD1 PHE B 18 1.210 -1.092 -2.896 1.00 0.00 C ATOM 247 CD2 PHE B 18 1.490 0.269 -4.893 1.00 0.00 C ATOM 248 CE1 PHE B 18 0.371 -1.966 -3.607 1.00 0.00 C ATOM 249 CE2 PHE B 18 0.660 -0.613 -5.607 1.00 0.00 C ATOM 250 CZ PHE B 18 0.094 -1.727 -4.962 1.00 0.00 C ATOM 0 H PHE B 18 3.511 2.267 -0.794 1.00 0.00 H new ATOM 0 HA PHE B 18 1.426 2.777 -2.778 1.00 0.00 H new ATOM 0 HB2 PHE B 18 3.344 1.472 -3.427 1.00 0.00 H new ATOM 0 HB3 PHE B 18 3.210 0.446 -2.013 1.00 0.00 H new ATOM 0 HD1 PHE B 18 1.429 -1.284 -1.856 1.00 0.00 H new ATOM 0 HD2 PHE B 18 1.916 1.128 -5.389 1.00 0.00 H new ATOM 0 HE1 PHE B 18 -0.061 -2.822 -3.111 1.00 0.00 H new ATOM 0 HE2 PHE B 18 0.457 -0.435 -6.653 1.00 0.00 H new ATOM 0 HZ PHE B 18 -0.553 -2.398 -5.508 1.00 0.00 H new ATOM 260 N TYR B 19 1.046 1.019 0.011 1.00 0.00 N ATOM 261 CA TYR B 19 0.096 0.380 0.908 1.00 0.00 C ATOM 262 C TYR B 19 -0.962 1.352 1.410 1.00 0.00 C ATOM 263 O TYR B 19 -2.148 1.018 1.454 1.00 0.00 O ATOM 264 CB TYR B 19 0.833 -0.267 2.082 1.00 0.00 C ATOM 265 CG TYR B 19 0.030 -1.394 2.690 1.00 0.00 C ATOM 266 CD1 TYR B 19 0.039 -2.660 2.078 1.00 0.00 C ATOM 267 CD2 TYR B 19 -0.808 -1.156 3.794 1.00 0.00 C ATOM 268 CE1 TYR B 19 -0.802 -3.681 2.548 1.00 0.00 C ATOM 269 CE2 TYR B 19 -1.657 -2.172 4.264 1.00 0.00 C ATOM 270 CZ TYR B 19 -1.665 -3.437 3.634 1.00 0.00 C ATOM 271 OH TYR B 19 -2.543 -4.394 4.045 1.00 0.00 O ATOM 0 H TYR B 19 1.994 1.067 0.385 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.423 -0.393 0.341 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.796 -0.648 1.742 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.038 0.486 2.843 1.00 0.00 H new ATOM 0 HD1 TYR B 19 0.696 -2.848 1.242 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -0.799 -0.192 4.281 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -0.787 -4.653 2.077 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -2.305 -1.986 5.108 1.00 0.00 H new ATOM 0 HH TYR B 19 -3.060 -4.058 4.807 1.00 0.00 H new ATOM 281 N ASN B 20 -0.550 2.584 1.691 1.00 0.00 N ATOM 282 CA ASN B 20 -1.423 3.631 2.190 1.00 0.00 C ATOM 283 C ASN B 20 -2.534 3.943 1.201 1.00 0.00 C ATOM 284 O ASN B 20 -3.660 4.200 1.617 1.00 0.00 O ATOM 285 CB ASN B 20 -0.631 4.916 2.488 1.00 0.00 C ATOM 286 CG ASN B 20 -0.847 5.334 3.929 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.979 5.470 4.388 1.00 0.00 O ATOM 288 ND2 ASN B 20 0.216 5.428 4.708 1.00 0.00 N ATOM 0 H ASN B 20 0.418 2.884 1.575 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.868 3.262 3.114 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.430 4.750 2.304 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -0.950 5.714 1.817 1.00 0.00 H new ATOM 0 HD21 ASN B 20 0.103 5.616 5.704 1.00 0.00 H new ATOM 0 HD22 ASN B 20 1.149 5.313 4.313 1.00 0.00 H new ATOM 295 N ASP B 21 -2.234 3.924 -0.098 1.00 0.00 N ATOM 296 CA ASP B 21 -3.227 4.203 -1.133 1.00 0.00 C ATOM 297 C ASP B 21 -4.292 3.114 -1.141 1.00 0.00 C ATOM 298 O ASP B 21 -5.482 3.414 -1.234 1.00 0.00 O ATOM 299 CB ASP B 21 -2.561 4.323 -2.511 1.00 0.00 C ATOM 300 CG ASP B 21 -2.282 5.764 -2.934 1.00 0.00 C ATOM 301 OD1 ASP B 21 -2.893 6.712 -2.390 1.00 0.00 O ATOM 302 OD2 ASP B 21 -1.520 5.932 -3.912 1.00 0.00 O ATOM 0 H ASP B 21 -1.303 3.716 -0.459 1.00 0.00 H new ATOM 0 HA ASP B 21 -3.704 5.157 -0.909 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.623 3.768 -2.501 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -3.202 3.852 -3.257 1.00 0.00 H new ATOM 307 N LEU B 22 -3.893 1.856 -0.933 1.00 0.00 N ATOM 308 CA LEU B 22 -4.825 0.733 -0.895 1.00 0.00 C ATOM 309 C LEU B 22 -5.781 0.860 0.298 1.00 0.00 C ATOM 310 O LEU B 22 -6.843 0.237 0.291 1.00 0.00 O ATOM 311 CB LEU B 22 -4.065 -0.603 -0.878 1.00 0.00 C ATOM 312 CG LEU B 22 -3.879 -1.215 -2.275 1.00 0.00 C ATOM 313 CD1 LEU B 22 -3.058 -0.343 -3.231 1.00 0.00 C ATOM 314 CD2 LEU B 22 -3.174 -2.562 -2.125 1.00 0.00 C ATOM 0 H LEU B 22 -2.919 1.591 -0.787 1.00 0.00 H new ATOM 0 HA LEU B 22 -5.430 0.753 -1.801 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -3.086 -0.450 -0.423 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -4.603 -1.311 -0.248 1.00 0.00 H new ATOM 0 HG LEU B 22 -4.874 -1.312 -2.710 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -2.971 -0.843 -4.196 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -3.555 0.618 -3.364 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -2.064 -0.183 -2.814 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -3.034 -3.011 -3.108 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.203 -2.414 -1.652 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -3.781 -3.224 -1.507 1.00 0.00 H new ATOM 326 N GLN B 23 -5.459 1.666 1.320 1.00 0.00 N ATOM 327 CA GLN B 23 -6.349 1.850 2.463 1.00 0.00 C ATOM 328 C GLN B 23 -7.645 2.519 1.991 1.00 0.00 C ATOM 329 O GLN B 23 -8.696 2.303 2.592 1.00 0.00 O ATOM 330 CB GLN B 23 -5.717 2.740 3.540 1.00 0.00 C ATOM 331 CG GLN B 23 -4.431 2.192 4.174 1.00 0.00 C ATOM 332 CD GLN B 23 -4.745 1.135 5.225 1.00 0.00 C ATOM 333 OE1 GLN B 23 -5.323 1.442 6.262 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.469 -0.126 4.950 1.00 0.00 N ATOM 0 H GLN B 23 -4.590 2.197 1.374 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.543 0.867 2.892 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -5.499 3.714 3.101 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.451 2.903 4.330 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -3.795 1.762 3.400 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.871 3.008 4.630 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -3.988 -0.365 4.083 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.737 -0.861 5.604 1.00 0.00 H new ATOM 343 N GLN B 24 -7.589 3.316 0.914 1.00 0.00 N ATOM 344 CA GLN B 24 -8.743 4.006 0.356 1.00 0.00 C ATOM 345 C GLN B 24 -9.826 2.996 -0.033 1.00 0.00 C ATOM 346 O GLN B 24 -11.015 3.305 0.092 1.00 0.00 O ATOM 347 CB GLN B 24 -8.285 4.828 -0.858 1.00 0.00 C ATOM 348 CG GLN B 24 -9.316 5.849 -1.351 1.00 0.00 C ATOM 349 CD GLN B 24 -9.515 6.962 -0.331 1.00 0.00 C ATOM 350 OE1 GLN B 24 -8.753 7.922 -0.294 1.00 0.00 O ATOM 351 NE2 GLN B 24 -10.527 6.864 0.512 1.00 0.00 N ATOM 0 H GLN B 24 -6.724 3.497 0.404 1.00 0.00 H new ATOM 0 HA GLN B 24 -9.174 4.678 1.098 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -7.365 5.353 -0.601 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -8.046 4.147 -1.675 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -8.987 6.275 -2.299 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -10.266 5.349 -1.539 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -11.152 6.059 0.468 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -10.684 7.594 1.207 1.00 0.00 H new ATOM 360 N TYR B 25 -9.417 1.821 -0.533 1.00 0.00 N ATOM 361 CA TYR B 25 -10.322 0.749 -0.917 1.00 0.00 C ATOM 362 C TYR B 25 -11.054 0.314 0.337 1.00 0.00 C ATOM 363 O TYR B 25 -12.258 0.511 0.425 1.00 0.00 O ATOM 364 CB TYR B 25 -9.566 -0.430 -1.562 1.00 0.00 C ATOM 365 CG TYR B 25 -10.422 -1.659 -1.838 1.00 0.00 C ATOM 366 CD1 TYR B 25 -10.701 -2.577 -0.803 1.00 0.00 C ATOM 367 CD2 TYR B 25 -10.946 -1.894 -3.123 1.00 0.00 C ATOM 368 CE1 TYR B 25 -11.527 -3.689 -1.032 1.00 0.00 C ATOM 369 CE2 TYR B 25 -11.746 -3.028 -3.363 1.00 0.00 C ATOM 370 CZ TYR B 25 -12.047 -3.926 -2.318 1.00 0.00 C ATOM 371 OH TYR B 25 -12.825 -5.015 -2.562 1.00 0.00 O ATOM 0 H TYR B 25 -8.434 1.594 -0.681 1.00 0.00 H new ATOM 0 HA TYR B 25 -11.027 1.101 -1.670 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -9.126 -0.092 -2.500 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -8.742 -0.717 -0.909 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -10.274 -2.422 0.177 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -10.734 -1.204 -3.926 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -11.763 -4.362 -0.221 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -12.132 -3.211 -4.355 1.00 0.00 H new ATOM 0 HH TYR B 25 -13.097 -5.019 -3.504 1.00 0.00 H new ATOM 381 N LEU B 26 -10.352 -0.090 1.393 1.00 0.00 N ATOM 382 CA LEU B 26 -11.009 -0.545 2.592 1.00 0.00 C ATOM 383 C LEU B 26 -11.900 0.496 3.278 1.00 0.00 C ATOM 384 O LEU B 26 -13.003 0.176 3.739 1.00 0.00 O ATOM 385 CB LEU B 26 -9.930 -1.200 3.477 1.00 0.00 C ATOM 386 CG LEU B 26 -9.418 -0.431 4.720 1.00 0.00 C ATOM 387 CD1 LEU B 26 -10.357 -0.532 5.930 1.00 0.00 C ATOM 388 CD2 LEU B 26 -8.055 -1.000 5.137 1.00 0.00 C ATOM 0 H LEU B 26 -9.333 -0.108 1.432 1.00 0.00 H new ATOM 0 HA LEU B 26 -11.762 -1.293 2.343 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -10.321 -2.158 3.819 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -9.069 -1.415 2.844 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.357 0.618 4.431 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -9.937 0.029 6.764 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -11.332 -0.120 5.669 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -10.470 -1.578 6.217 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -7.689 -0.463 6.012 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -8.161 -2.058 5.379 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -7.346 -0.884 4.317 1.00 0.00 H new ATOM 400 N ASN B 27 -11.487 1.759 3.230 1.00 0.00 N ATOM 401 CA ASN B 27 -12.193 2.883 3.833 1.00 0.00 C ATOM 402 C ASN B 27 -13.445 3.316 3.071 1.00 0.00 C ATOM 403 O ASN B 27 -14.235 4.099 3.599 1.00 0.00 O ATOM 404 CB ASN B 27 -11.236 4.077 3.890 1.00 0.00 C ATOM 405 CG ASN B 27 -11.465 4.991 5.085 1.00 0.00 C ATOM 406 OD1 ASN B 27 -12.538 5.058 5.688 1.00 0.00 O ATOM 407 ND2 ASN B 27 -10.431 5.724 5.445 1.00 0.00 N ATOM 0 H ASN B 27 -10.627 2.036 2.757 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.520 2.554 4.819 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -10.211 3.708 3.918 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -11.341 4.659 2.974 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -10.509 6.362 6.237 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -9.552 5.653 4.932 1.00 0.00 H new ATOM 414 N VAL B 28 -13.669 2.799 1.861 1.00 0.00 N ATOM 415 CA VAL B 28 -14.832 3.174 1.048 1.00 0.00 C ATOM 416 C VAL B 28 -15.544 1.986 0.400 1.00 0.00 C ATOM 417 O VAL B 28 -16.775 1.957 0.389 1.00 0.00 O ATOM 418 CB VAL B 28 -14.402 4.218 -0.017 1.00 0.00 C ATOM 419 CG1 VAL B 28 -15.596 4.764 -0.816 1.00 0.00 C ATOM 420 CG2 VAL B 28 -13.682 5.438 0.587 1.00 0.00 C ATOM 0 H VAL B 28 -13.056 2.114 1.418 1.00 0.00 H new ATOM 0 HA VAL B 28 -15.566 3.612 1.724 1.00 0.00 H new ATOM 0 HB VAL B 28 -13.721 3.667 -0.665 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -15.242 5.490 -1.548 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -16.095 3.943 -1.331 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -16.299 5.246 -0.136 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -13.408 6.130 -0.209 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -14.345 5.940 1.291 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -12.783 5.109 1.107 1.00 0.00 H new ATOM 430 N VAL B 29 -14.811 1.020 -0.151 1.00 0.00 N ATOM 431 CA VAL B 29 -15.377 -0.134 -0.825 1.00 0.00 C ATOM 432 C VAL B 29 -16.085 -1.005 0.188 1.00 0.00 C ATOM 433 O VAL B 29 -17.318 -1.060 0.209 1.00 0.00 O ATOM 434 CB VAL B 29 -14.329 -0.820 -1.729 1.00 0.00 C ATOM 435 CG1 VAL B 29 -14.981 -1.991 -2.478 1.00 0.00 C ATOM 436 CG2 VAL B 29 -13.792 0.192 -2.754 1.00 0.00 C ATOM 0 H VAL B 29 -13.791 1.023 -0.138 1.00 0.00 H new ATOM 0 HA VAL B 29 -16.152 0.157 -1.534 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.511 -1.189 -1.111 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -14.240 -2.473 -3.115 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -15.366 -2.714 -1.759 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -15.800 -1.619 -3.093 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -13.053 -0.293 -3.391 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -14.614 0.560 -3.368 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -13.328 1.028 -2.231 1.00 0.00 H new ATOM 446 N THR B 30 -15.323 -1.586 1.098 1.00 0.00 N ATOM 447 CA THR B 30 -15.870 -2.426 2.136 1.00 0.00 C ATOM 448 C THR B 30 -16.721 -1.577 3.077 1.00 0.00 C ATOM 449 O THR B 30 -17.768 -2.029 3.526 1.00 0.00 O ATOM 450 CB THR B 30 -14.744 -3.158 2.869 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.553 -2.412 2.935 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.385 -4.480 2.193 1.00 0.00 C ATOM 0 H THR B 30 -14.309 -1.486 1.134 1.00 0.00 H new ATOM 0 HA THR B 30 -16.515 -3.189 1.701 1.00 0.00 H new ATOM 0 HB THR B 30 -15.140 -3.322 3.871 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.743 -1.524 3.304 1.00 0.00 H new ATOM 0 HG21 THR B 30 -13.581 -4.965 2.747 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.260 -5.130 2.178 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.057 -4.289 1.171 1.00 0.00 H new ATOM 460 N ARG B 31 -16.394 -0.292 3.256 1.00 0.00 N ATOM 461 CA ARG B 31 -17.172 0.580 4.135 1.00 0.00 C ATOM 462 C ARG B 31 -18.604 0.816 3.645 1.00 0.00 C ATOM 463 O ARG B 31 -19.404 1.403 4.367 1.00 0.00 O ATOM 464 CB ARG B 31 -16.412 1.878 4.414 1.00 0.00 C ATOM 465 CG ARG B 31 -16.817 2.448 5.777 1.00 0.00 C ATOM 466 CD ARG B 31 -16.022 3.712 6.075 1.00 0.00 C ATOM 467 NE ARG B 31 -16.506 4.362 7.294 1.00 0.00 N ATOM 468 CZ ARG B 31 -15.775 5.096 8.133 1.00 0.00 C ATOM 469 NH1 ARG B 31 -14.472 5.262 7.924 1.00 0.00 N ATOM 470 NH2 ARG B 31 -16.379 5.640 9.185 1.00 0.00 N ATOM 0 H ARG B 31 -15.600 0.163 2.805 1.00 0.00 H new ATOM 0 HA ARG B 31 -17.293 0.058 5.084 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -15.338 1.690 4.395 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -16.622 2.606 3.631 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -17.884 2.671 5.784 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -16.641 1.707 6.556 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -14.966 3.464 6.186 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -16.101 4.402 5.235 1.00 0.00 H new ATOM 0 HE ARG B 31 -17.493 4.242 7.522 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -14.025 4.826 7.117 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -13.919 5.825 8.571 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -17.377 5.491 9.334 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -15.844 6.206 9.844 1.00 0.00 H new ATOM 484 N HIS B 32 -18.938 0.362 2.443 1.00 0.00 N ATOM 485 CA HIS B 32 -20.254 0.456 1.846 1.00 0.00 C ATOM 486 C HIS B 32 -20.676 -0.872 1.212 1.00 0.00 C ATOM 487 O HIS B 32 -21.736 -0.935 0.591 1.00 0.00 O ATOM 488 CB HIS B 32 -20.307 1.631 0.864 1.00 0.00 C ATOM 489 CG HIS B 32 -21.095 2.786 1.412 1.00 0.00 C ATOM 490 ND1 HIS B 32 -22.464 2.882 1.445 1.00 0.00 N ATOM 491 CD2 HIS B 32 -20.590 3.868 2.073 1.00 0.00 C ATOM 492 CE1 HIS B 32 -22.786 3.992 2.122 1.00 0.00 C ATOM 493 NE2 HIS B 32 -21.672 4.628 2.534 1.00 0.00 N ATOM 0 H HIS B 32 -18.264 -0.102 1.834 1.00 0.00 H new ATOM 0 HA HIS B 32 -20.984 0.658 2.630 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -19.293 1.959 0.636 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -20.753 1.300 -0.074 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -19.544 4.097 2.215 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -23.795 4.329 2.311 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -21.626 5.492 3.075 1.00 0.00 H new ATOM 501 N ARG B 33 -19.882 -1.943 1.346 1.00 0.00 N ATOM 502 CA ARG B 33 -20.210 -3.244 0.757 1.00 0.00 C ATOM 503 C ARG B 33 -19.580 -4.468 1.416 1.00 0.00 C ATOM 504 O ARG B 33 -19.537 -5.538 0.803 1.00 0.00 O ATOM 505 CB ARG B 33 -19.904 -3.221 -0.753 1.00 0.00 C ATOM 506 CG ARG B 33 -20.996 -3.996 -1.493 1.00 0.00 C ATOM 507 CD ARG B 33 -20.554 -4.285 -2.918 1.00 0.00 C ATOM 508 NE ARG B 33 -21.628 -4.924 -3.666 1.00 0.00 N ATOM 509 CZ ARG B 33 -21.627 -5.120 -4.984 1.00 0.00 C ATOM 510 NH1 ARG B 33 -20.526 -4.927 -5.712 1.00 0.00 N ATOM 511 NH2 ARG B 33 -22.758 -5.512 -5.556 1.00 0.00 N ATOM 0 H ARG B 33 -19.002 -1.931 1.862 1.00 0.00 H new ATOM 0 HA ARG B 33 -21.276 -3.373 0.944 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -19.862 -2.193 -1.113 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -18.928 -3.667 -0.947 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -21.207 -4.930 -0.972 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -21.921 -3.420 -1.500 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -20.263 -3.357 -3.410 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -19.676 -4.930 -2.909 1.00 0.00 H new ATOM 0 HE ARG B 33 -22.442 -5.246 -3.142 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -19.663 -4.624 -5.261 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -20.547 -5.083 -6.720 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -23.594 -5.654 -4.989 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -22.792 -5.671 -6.563 1.00 0.00 H new ATOM 525 N TYR B 34 -19.049 -4.320 2.624 1.00 0.00 N ATOM 526 CA TYR B 34 -18.438 -5.430 3.344 1.00 0.00 C ATOM 527 C TYR B 34 -19.486 -6.514 3.559 1.00 0.00 C ATOM 528 O TYR B 34 -19.170 -7.695 3.496 1.00 0.00 O ATOM 529 CB TYR B 34 -17.867 -4.972 4.689 1.00 0.00 C ATOM 530 CG TYR B 34 -17.137 -6.060 5.450 1.00 0.00 C ATOM 531 CD1 TYR B 34 -17.844 -6.933 6.302 1.00 0.00 C ATOM 532 CD2 TYR B 34 -15.746 -6.207 5.291 1.00 0.00 C ATOM 533 CE1 TYR B 34 -17.160 -7.938 7.008 1.00 0.00 C ATOM 534 CE2 TYR B 34 -15.055 -7.193 6.007 1.00 0.00 C ATOM 535 CZ TYR B 34 -15.759 -8.053 6.875 1.00 0.00 C ATOM 536 OH TYR B 34 -15.062 -8.930 7.636 1.00 0.00 O ATOM 0 H TYR B 34 -19.030 -3.434 3.129 1.00 0.00 H new ATOM 0 HA TYR B 34 -17.611 -5.823 2.752 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -17.183 -4.141 4.518 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -18.681 -4.593 5.308 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -18.913 -6.829 6.412 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -15.210 -5.558 4.615 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -17.703 -8.618 7.648 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -13.986 -7.294 5.895 1.00 0.00 H new ATOM 0 HH TYR B 34 -14.110 -8.875 7.410 1.00 0.00 H new