USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 23 GLN : amide:sc= -0.44 K(o=0.28,f=-0.65) USER MOD Set 1.2: B 24 GLN : amide:sc= 0.718 K(o=0.28,f=-1.2) USER MOD Single : B 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 ASN : amide:sc= -0.118 K(o=-0.12,f=-1.8!) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : B 30 THR OG1 : rot -121:sc= 0.503 USER MOD Single : B 32 HIS : no HD1:sc= 0 X(o=0,f=-0.029) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO B 11 12.919 -0.582 4.273 1.00 0.00 N ATOM 122 CA PRO B 11 12.170 0.515 3.694 1.00 0.00 C ATOM 123 C PRO B 11 10.887 0.688 4.502 1.00 0.00 C ATOM 124 O PRO B 11 10.212 -0.299 4.821 1.00 0.00 O ATOM 125 CB PRO B 11 11.913 0.128 2.237 1.00 0.00 C ATOM 126 CG PRO B 11 11.945 -1.399 2.266 1.00 0.00 C ATOM 127 CD PRO B 11 12.937 -1.731 3.382 1.00 0.00 C ATOM 0 HA PRO B 11 12.694 1.470 3.719 1.00 0.00 H new ATOM 0 HB2 PRO B 11 10.952 0.503 1.885 1.00 0.00 H new ATOM 0 HB3 PRO B 11 12.676 0.533 1.573 1.00 0.00 H new ATOM 0 HG2 PRO B 11 10.959 -1.814 2.473 1.00 0.00 H new ATOM 0 HG3 PRO B 11 12.269 -1.809 1.310 1.00 0.00 H new ATOM 0 HD2 PRO B 11 12.646 -2.640 3.908 1.00 0.00 H new ATOM 0 HD3 PRO B 11 13.936 -1.901 2.981 1.00 0.00 H new ATOM 135 N VAL B 12 10.518 1.937 4.767 1.00 0.00 N ATOM 136 CA VAL B 12 9.354 2.317 5.522 1.00 0.00 C ATOM 137 C VAL B 12 8.554 3.333 4.715 1.00 0.00 C ATOM 138 O VAL B 12 7.411 3.041 4.396 1.00 0.00 O ATOM 139 CB VAL B 12 9.749 2.813 6.927 1.00 0.00 C ATOM 140 CG1 VAL B 12 9.329 1.765 7.966 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.237 3.146 7.151 1.00 0.00 C ATOM 0 H VAL B 12 11.055 2.741 4.441 1.00 0.00 H new ATOM 0 HA VAL B 12 8.710 1.454 5.692 1.00 0.00 H new ATOM 0 HB VAL B 12 9.225 3.763 7.034 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.605 2.109 8.963 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.250 1.618 7.919 1.00 0.00 H new ATOM 0 HG13 VAL B 12 9.833 0.822 7.755 1.00 0.00 H new ATOM 0 HG21 VAL B 12 11.384 3.483 8.177 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.840 2.256 6.972 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.541 3.935 6.463 1.00 0.00 H new ATOM 151 N GLU B 13 9.148 4.443 4.269 1.00 0.00 N ATOM 152 CA GLU B 13 8.444 5.460 3.485 1.00 0.00 C ATOM 153 C GLU B 13 7.881 4.838 2.201 1.00 0.00 C ATOM 154 O GLU B 13 6.694 4.979 1.903 1.00 0.00 O ATOM 155 CB GLU B 13 9.419 6.615 3.205 1.00 0.00 C ATOM 156 CG GLU B 13 8.823 7.789 2.417 1.00 0.00 C ATOM 157 CD GLU B 13 9.897 8.852 2.170 1.00 0.00 C ATOM 158 OE1 GLU B 13 10.250 9.604 3.105 1.00 0.00 O ATOM 159 OE2 GLU B 13 10.505 8.845 1.075 1.00 0.00 O ATOM 0 H GLU B 13 10.129 4.661 4.441 1.00 0.00 H new ATOM 0 HA GLU B 13 7.592 5.857 4.036 1.00 0.00 H new ATOM 0 HB2 GLU B 13 9.797 6.990 4.156 1.00 0.00 H new ATOM 0 HB3 GLU B 13 10.274 6.224 2.654 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.425 7.435 1.466 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.990 8.223 2.970 1.00 0.00 H new ATOM 166 N ASP B 14 8.713 4.052 1.514 1.00 0.00 N ATOM 167 CA ASP B 14 8.378 3.363 0.265 1.00 0.00 C ATOM 168 C ASP B 14 7.329 2.266 0.478 1.00 0.00 C ATOM 169 O ASP B 14 6.625 1.881 -0.459 1.00 0.00 O ATOM 170 CB ASP B 14 9.645 2.682 -0.295 1.00 0.00 C ATOM 171 CG ASP B 14 10.306 3.466 -1.420 1.00 0.00 C ATOM 172 OD1 ASP B 14 10.839 4.564 -1.142 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.592 2.839 -2.466 1.00 0.00 O ATOM 0 H ASP B 14 9.669 3.872 1.821 1.00 0.00 H new ATOM 0 HA ASP B 14 7.980 4.112 -0.420 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.363 2.546 0.514 1.00 0.00 H new ATOM 0 HB3 ASP B 14 9.384 1.689 -0.659 1.00 0.00 H new ATOM 178 N LEU B 15 7.315 1.674 1.673 1.00 0.00 N ATOM 179 CA LEU B 15 6.441 0.591 2.105 1.00 0.00 C ATOM 180 C LEU B 15 5.052 1.084 2.531 1.00 0.00 C ATOM 181 O LEU B 15 4.031 0.557 2.075 1.00 0.00 O ATOM 182 CB LEU B 15 7.168 -0.132 3.261 1.00 0.00 C ATOM 183 CG LEU B 15 6.374 -1.264 3.936 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.623 -2.607 3.247 1.00 0.00 C ATOM 185 CD2 LEU B 15 6.720 -1.317 5.426 1.00 0.00 C ATOM 0 H LEU B 15 7.958 1.960 2.411 1.00 0.00 H new ATOM 0 HA LEU B 15 6.253 -0.089 1.274 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.102 -0.544 2.879 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.432 0.605 4.019 1.00 0.00 H new ATOM 0 HG LEU B 15 5.309 -1.056 3.837 1.00 0.00 H new ATOM 0 HD11 LEU B 15 6.047 -3.385 3.748 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.315 -2.543 2.203 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.684 -2.851 3.298 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.156 -2.119 5.902 1.00 0.00 H new ATOM 0 HD22 LEU B 15 7.787 -1.503 5.545 1.00 0.00 H new ATOM 0 HD23 LEU B 15 6.463 -0.366 5.893 1.00 0.00 H new ATOM 197 N ILE B 16 4.992 2.045 3.451 1.00 0.00 N ATOM 198 CA ILE B 16 3.752 2.595 3.985 1.00 0.00 C ATOM 199 C ILE B 16 2.948 3.385 2.963 1.00 0.00 C ATOM 200 O ILE B 16 1.731 3.196 2.930 1.00 0.00 O ATOM 201 CB ILE B 16 3.996 3.421 5.270 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.788 4.727 5.014 1.00 0.00 C ATOM 203 CG2 ILE B 16 4.587 2.501 6.349 1.00 0.00 C ATOM 204 CD1 ILE B 16 5.591 5.265 6.202 1.00 0.00 C ATOM 0 H ILE B 16 5.826 2.472 3.854 1.00 0.00 H new ATOM 0 HA ILE B 16 3.140 1.733 4.249 1.00 0.00 H new ATOM 0 HB ILE B 16 3.044 3.794 5.648 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.474 4.557 4.184 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.087 5.498 4.695 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.763 3.074 7.259 1.00 0.00 H new ATOM 0 HG22 ILE B 16 3.888 1.691 6.559 1.00 0.00 H new ATOM 0 HG23 ILE B 16 5.530 2.084 5.995 1.00 0.00 H new ATOM 0 HD11 ILE B 16 6.105 6.181 5.909 1.00 0.00 H new ATOM 0 HD12 ILE B 16 4.916 5.477 7.031 1.00 0.00 H new ATOM 0 HD13 ILE B 16 6.325 4.521 6.512 1.00 0.00 H new ATOM 216 N ARG B 17 3.574 4.172 2.078 1.00 0.00 N ATOM 217 CA ARG B 17 2.796 4.955 1.111 1.00 0.00 C ATOM 218 C ARG B 17 2.110 4.119 0.051 1.00 0.00 C ATOM 219 O ARG B 17 1.056 4.498 -0.465 1.00 0.00 O ATOM 220 CB ARG B 17 3.676 6.042 0.483 1.00 0.00 C ATOM 221 CG ARG B 17 4.671 5.497 -0.554 1.00 0.00 C ATOM 222 CD ARG B 17 5.687 6.580 -0.887 1.00 0.00 C ATOM 223 NE ARG B 17 6.703 6.087 -1.816 1.00 0.00 N ATOM 224 CZ ARG B 17 7.810 6.739 -2.169 1.00 0.00 C ATOM 225 NH1 ARG B 17 8.030 7.971 -1.719 1.00 0.00 N ATOM 226 NH2 ARG B 17 8.654 6.139 -2.993 1.00 0.00 N ATOM 0 H ARG B 17 4.586 4.282 2.011 1.00 0.00 H new ATOM 0 HA ARG B 17 1.987 5.423 1.671 1.00 0.00 H new ATOM 0 HB2 ARG B 17 3.037 6.786 0.007 1.00 0.00 H new ATOM 0 HB3 ARG B 17 4.228 6.553 1.272 1.00 0.00 H new ATOM 0 HG2 ARG B 17 5.177 4.615 -0.162 1.00 0.00 H new ATOM 0 HG3 ARG B 17 4.142 5.187 -1.456 1.00 0.00 H new ATOM 0 HD2 ARG B 17 5.177 7.438 -1.324 1.00 0.00 H new ATOM 0 HD3 ARG B 17 6.166 6.927 0.029 1.00 0.00 H new ATOM 0 HE ARG B 17 6.551 5.167 -2.228 1.00 0.00 H new ATOM 0 HH11 ARG B 17 7.351 8.418 -1.103 1.00 0.00 H new ATOM 0 HH12 ARG B 17 8.878 8.469 -1.990 1.00 0.00 H new ATOM 0 HH21 ARG B 17 8.449 5.202 -3.340 1.00 0.00 H new ATOM 0 HH22 ARG B 17 9.510 6.613 -3.281 1.00 0.00 H new ATOM 240 N PHE B 18 2.674 2.953 -0.218 1.00 0.00 N ATOM 241 CA PHE B 18 2.133 2.024 -1.189 1.00 0.00 C ATOM 242 C PHE B 18 0.842 1.449 -0.610 1.00 0.00 C ATOM 243 O PHE B 18 -0.184 1.394 -1.285 1.00 0.00 O ATOM 244 CB PHE B 18 3.187 0.947 -1.471 1.00 0.00 C ATOM 245 CG PHE B 18 2.745 -0.157 -2.408 1.00 0.00 C ATOM 246 CD1 PHE B 18 2.275 0.154 -3.697 1.00 0.00 C ATOM 247 CD2 PHE B 18 2.847 -1.504 -2.012 1.00 0.00 C ATOM 248 CE1 PHE B 18 1.952 -0.883 -4.585 1.00 0.00 C ATOM 249 CE2 PHE B 18 2.503 -2.537 -2.897 1.00 0.00 C ATOM 250 CZ PHE B 18 2.071 -2.226 -4.195 1.00 0.00 C ATOM 0 H PHE B 18 3.526 2.625 0.236 1.00 0.00 H new ATOM 0 HA PHE B 18 1.896 2.504 -2.138 1.00 0.00 H new ATOM 0 HB2 PHE B 18 4.070 1.427 -1.892 1.00 0.00 H new ATOM 0 HB3 PHE B 18 3.488 0.499 -0.524 1.00 0.00 H new ATOM 0 HD1 PHE B 18 2.164 1.184 -4.001 1.00 0.00 H new ATOM 0 HD2 PHE B 18 3.193 -1.745 -1.018 1.00 0.00 H new ATOM 0 HE1 PHE B 18 1.608 -0.645 -5.581 1.00 0.00 H new ATOM 0 HE2 PHE B 18 2.571 -3.567 -2.580 1.00 0.00 H new ATOM 0 HZ PHE B 18 1.831 -3.016 -4.891 1.00 0.00 H new ATOM 260 N TYR B 19 0.869 1.098 0.680 1.00 0.00 N ATOM 261 CA TYR B 19 -0.295 0.533 1.343 1.00 0.00 C ATOM 262 C TYR B 19 -1.358 1.594 1.578 1.00 0.00 C ATOM 263 O TYR B 19 -2.532 1.342 1.343 1.00 0.00 O ATOM 264 CB TYR B 19 0.093 -0.122 2.666 1.00 0.00 C ATOM 265 CG TYR B 19 -0.942 -1.141 3.105 1.00 0.00 C ATOM 266 CD1 TYR B 19 -1.047 -2.359 2.407 1.00 0.00 C ATOM 267 CD2 TYR B 19 -1.851 -0.851 4.142 1.00 0.00 C ATOM 268 CE1 TYR B 19 -2.072 -3.268 2.715 1.00 0.00 C ATOM 269 CE2 TYR B 19 -2.869 -1.769 4.465 1.00 0.00 C ATOM 270 CZ TYR B 19 -2.999 -2.972 3.737 1.00 0.00 C ATOM 271 OH TYR B 19 -4.015 -3.845 3.975 1.00 0.00 O ATOM 0 H TYR B 19 1.688 1.198 1.280 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.709 -0.232 0.685 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.063 -0.608 2.562 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.201 0.643 3.435 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -0.335 -2.596 1.630 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -1.767 0.076 4.690 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.151 -4.196 2.168 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -3.553 -1.552 5.272 1.00 0.00 H new ATOM 0 HH TYR B 19 -4.571 -3.508 4.708 1.00 0.00 H new ATOM 281 N ASN B 20 -0.945 2.792 1.993 1.00 0.00 N ATOM 282 CA ASN B 20 -1.843 3.913 2.263 1.00 0.00 C ATOM 283 C ASN B 20 -2.656 4.269 1.020 1.00 0.00 C ATOM 284 O ASN B 20 -3.832 4.613 1.143 1.00 0.00 O ATOM 285 CB ASN B 20 -1.056 5.132 2.770 1.00 0.00 C ATOM 286 CG ASN B 20 -0.914 5.181 4.286 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.332 4.268 4.992 1.00 0.00 O ATOM 288 ND2 ASN B 20 -0.184 6.141 4.823 1.00 0.00 N ATOM 0 H ASN B 20 0.038 3.013 2.153 1.00 0.00 H new ATOM 0 HA ASN B 20 -2.538 3.610 3.046 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.063 5.125 2.321 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -1.553 6.041 2.431 1.00 0.00 H new ATOM 0 HD21 ASN B 20 0.030 6.122 5.820 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.166 6.902 4.241 1.00 0.00 H new ATOM 295 N ASP B 21 -2.054 4.183 -0.169 1.00 0.00 N ATOM 296 CA ASP B 21 -2.741 4.471 -1.425 1.00 0.00 C ATOM 297 C ASP B 21 -3.696 3.325 -1.762 1.00 0.00 C ATOM 298 O ASP B 21 -4.858 3.550 -2.099 1.00 0.00 O ATOM 299 CB ASP B 21 -1.735 4.660 -2.564 1.00 0.00 C ATOM 300 CG ASP B 21 -2.468 4.741 -3.903 1.00 0.00 C ATOM 301 OD1 ASP B 21 -3.366 5.602 -4.059 1.00 0.00 O ATOM 302 OD2 ASP B 21 -2.146 3.953 -4.823 1.00 0.00 O ATOM 0 H ASP B 21 -1.078 3.912 -0.285 1.00 0.00 H new ATOM 0 HA ASP B 21 -3.306 5.396 -1.308 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.156 5.569 -2.402 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -1.028 3.830 -2.577 1.00 0.00 H new ATOM 307 N LEU B 22 -3.217 2.086 -1.654 1.00 0.00 N ATOM 308 CA LEU B 22 -3.969 0.865 -1.924 1.00 0.00 C ATOM 309 C LEU B 22 -5.226 0.772 -1.037 1.00 0.00 C ATOM 310 O LEU B 22 -6.308 0.437 -1.526 1.00 0.00 O ATOM 311 CB LEU B 22 -3.002 -0.311 -1.690 1.00 0.00 C ATOM 312 CG LEU B 22 -3.577 -1.712 -1.946 1.00 0.00 C ATOM 313 CD1 LEU B 22 -3.815 -1.981 -3.435 1.00 0.00 C ATOM 314 CD2 LEU B 22 -2.585 -2.751 -1.414 1.00 0.00 C ATOM 0 H LEU B 22 -2.257 1.900 -1.365 1.00 0.00 H new ATOM 0 HA LEU B 22 -4.337 0.850 -2.950 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.131 -0.174 -2.331 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -2.649 -0.267 -0.660 1.00 0.00 H new ATOM 0 HG LEU B 22 -4.539 -1.777 -1.437 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -4.222 -2.984 -3.563 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -4.521 -1.250 -3.828 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -2.871 -1.901 -3.975 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -2.979 -3.752 -1.588 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -1.631 -2.641 -1.930 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.438 -2.600 -0.345 1.00 0.00 H new ATOM 326 N GLN B 23 -5.101 1.200 0.220 1.00 0.00 N ATOM 327 CA GLN B 23 -6.090 1.217 1.289 1.00 0.00 C ATOM 328 C GLN B 23 -7.378 2.000 1.008 1.00 0.00 C ATOM 329 O GLN B 23 -8.351 1.720 1.702 1.00 0.00 O ATOM 330 CB GLN B 23 -5.360 1.688 2.571 1.00 0.00 C ATOM 331 CG GLN B 23 -6.181 2.187 3.776 1.00 0.00 C ATOM 332 CD GLN B 23 -6.796 3.585 3.637 1.00 0.00 C ATOM 333 OE1 GLN B 23 -7.766 3.907 4.316 1.00 0.00 O ATOM 334 NE2 GLN B 23 -6.226 4.476 2.840 1.00 0.00 N ATOM 0 H GLN B 23 -4.212 1.582 0.543 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.481 0.206 1.402 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.743 0.859 2.918 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -4.682 2.492 2.283 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -6.985 1.475 3.963 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -5.538 2.180 4.656 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -5.419 4.212 2.274 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -6.593 5.426 2.792 1.00 0.00 H new ATOM 343 N GLN B 24 -7.458 2.931 0.046 1.00 0.00 N ATOM 344 CA GLN B 24 -8.724 3.647 -0.199 1.00 0.00 C ATOM 345 C GLN B 24 -9.819 2.624 -0.529 1.00 0.00 C ATOM 346 O GLN B 24 -10.883 2.623 0.092 1.00 0.00 O ATOM 347 CB GLN B 24 -8.574 4.683 -1.330 1.00 0.00 C ATOM 348 CG GLN B 24 -8.327 6.111 -0.816 1.00 0.00 C ATOM 349 CD GLN B 24 -7.129 6.220 0.122 1.00 0.00 C ATOM 350 OE1 GLN B 24 -7.261 6.625 1.276 1.00 0.00 O ATOM 351 NE2 GLN B 24 -5.935 5.900 -0.337 1.00 0.00 N ATOM 0 H GLN B 24 -6.685 3.203 -0.562 1.00 0.00 H new ATOM 0 HA GLN B 24 -9.002 4.198 0.700 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -7.747 4.388 -1.976 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -9.476 4.675 -1.943 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -8.173 6.774 -1.668 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -9.219 6.461 -0.296 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -5.830 5.565 -1.294 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -5.117 5.988 0.265 1.00 0.00 H new ATOM 360 N TYR B 25 -9.508 1.656 -1.395 1.00 0.00 N ATOM 361 CA TYR B 25 -10.435 0.600 -1.790 1.00 0.00 C ATOM 362 C TYR B 25 -10.769 -0.321 -0.614 1.00 0.00 C ATOM 363 O TYR B 25 -11.617 -1.186 -0.751 1.00 0.00 O ATOM 364 CB TYR B 25 -9.812 -0.205 -2.938 1.00 0.00 C ATOM 365 CG TYR B 25 -10.820 -0.898 -3.835 1.00 0.00 C ATOM 366 CD1 TYR B 25 -11.280 -2.196 -3.544 1.00 0.00 C ATOM 367 CD2 TYR B 25 -11.318 -0.219 -4.961 1.00 0.00 C ATOM 368 CE1 TYR B 25 -12.258 -2.798 -4.352 1.00 0.00 C ATOM 369 CE2 TYR B 25 -12.275 -0.822 -5.790 1.00 0.00 C ATOM 370 CZ TYR B 25 -12.751 -2.117 -5.486 1.00 0.00 C ATOM 371 OH TYR B 25 -13.706 -2.696 -6.263 1.00 0.00 O ATOM 0 H TYR B 25 -8.595 1.585 -1.845 1.00 0.00 H new ATOM 0 HA TYR B 25 -11.368 1.057 -2.120 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -9.202 0.464 -3.546 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -9.141 -0.955 -2.518 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -10.879 -2.731 -2.696 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -10.961 0.774 -5.189 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -12.633 -3.781 -4.106 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -12.647 -0.298 -6.658 1.00 0.00 H new ATOM 0 HH TYR B 25 -13.936 -2.094 -7.002 1.00 0.00 H new ATOM 381 N LEU B 26 -10.100 -0.203 0.535 1.00 0.00 N ATOM 382 CA LEU B 26 -10.326 -1.009 1.714 1.00 0.00 C ATOM 383 C LEU B 26 -11.034 -0.286 2.839 1.00 0.00 C ATOM 384 O LEU B 26 -11.257 -0.863 3.903 1.00 0.00 O ATOM 385 CB LEU B 26 -8.950 -1.499 2.183 1.00 0.00 C ATOM 386 CG LEU B 26 -8.709 -2.956 1.830 1.00 0.00 C ATOM 387 CD1 LEU B 26 -7.275 -3.343 2.200 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.682 -3.942 2.486 1.00 0.00 C ATOM 0 H LEU B 26 -9.359 0.486 0.664 1.00 0.00 H new ATOM 0 HA LEU B 26 -10.995 -1.827 1.447 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.173 -0.884 1.729 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -8.869 -1.370 3.262 1.00 0.00 H new ATOM 0 HG LEU B 26 -8.880 -3.032 0.756 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.103 -4.389 1.946 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -6.575 -2.716 1.648 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -7.124 -3.200 3.270 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.434 -4.958 2.177 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -9.604 -3.863 3.570 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -10.701 -3.707 2.178 1.00 0.00 H new ATOM 400 N ASN B 27 -11.275 0.995 2.630 1.00 0.00 N ATOM 401 CA ASN B 27 -11.928 1.887 3.575 1.00 0.00 C ATOM 402 C ASN B 27 -13.248 2.393 3.007 1.00 0.00 C ATOM 403 O ASN B 27 -14.254 2.446 3.712 1.00 0.00 O ATOM 404 CB ASN B 27 -10.972 3.039 3.875 1.00 0.00 C ATOM 405 CG ASN B 27 -11.578 4.026 4.859 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.976 3.657 5.962 1.00 0.00 O ATOM 407 ND2 ASN B 27 -11.499 5.306 4.550 1.00 0.00 N ATOM 0 H ASN B 27 -11.011 1.463 1.763 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.161 1.358 4.499 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -10.041 2.644 4.282 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.721 3.555 2.948 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -11.771 6.013 5.233 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -11.166 5.589 3.628 1.00 0.00 H new ATOM 414 N VAL B 28 -13.269 2.712 1.712 1.00 0.00 N ATOM 415 CA VAL B 28 -14.474 3.206 1.051 1.00 0.00 C ATOM 416 C VAL B 28 -15.418 2.028 0.777 1.00 0.00 C ATOM 417 O VAL B 28 -16.636 2.170 0.922 1.00 0.00 O ATOM 418 CB VAL B 28 -14.114 3.961 -0.254 1.00 0.00 C ATOM 419 CG1 VAL B 28 -15.337 4.647 -0.887 1.00 0.00 C ATOM 420 CG2 VAL B 28 -13.089 5.086 -0.037 1.00 0.00 C ATOM 0 H VAL B 28 -12.458 2.636 1.098 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.982 3.917 1.703 1.00 0.00 H new ATOM 0 HB VAL B 28 -13.707 3.182 -0.899 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -15.034 5.162 -1.798 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -16.091 3.897 -1.128 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -15.754 5.368 -0.184 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -12.879 5.576 -0.988 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -13.493 5.815 0.665 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -12.167 4.666 0.366 1.00 0.00 H new ATOM 430 N VAL B 29 -14.867 0.841 0.486 1.00 0.00 N ATOM 431 CA VAL B 29 -15.658 -0.339 0.176 1.00 0.00 C ATOM 432 C VAL B 29 -16.372 -0.881 1.398 1.00 0.00 C ATOM 433 O VAL B 29 -17.585 -1.110 1.387 1.00 0.00 O ATOM 434 CB VAL B 29 -14.734 -1.365 -0.515 1.00 0.00 C ATOM 435 CG1 VAL B 29 -14.085 -2.439 0.363 1.00 0.00 C ATOM 436 CG2 VAL B 29 -15.482 -2.063 -1.646 1.00 0.00 C ATOM 0 H VAL B 29 -13.860 0.681 0.461 1.00 0.00 H new ATOM 0 HA VAL B 29 -16.465 -0.086 -0.512 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.905 -0.749 -0.863 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -13.465 -3.088 -0.255 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.466 -1.962 1.123 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -14.861 -3.032 0.846 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -14.822 -2.785 -2.127 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -16.352 -2.580 -1.242 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -15.807 -1.324 -2.378 1.00 0.00 H new ATOM 446 N THR B 30 -15.620 -0.993 2.483 1.00 0.00 N ATOM 447 CA THR B 30 -16.093 -1.499 3.743 1.00 0.00 C ATOM 448 C THR B 30 -17.188 -0.620 4.344 1.00 0.00 C ATOM 449 O THR B 30 -18.111 -1.141 4.967 1.00 0.00 O ATOM 450 CB THR B 30 -14.906 -1.709 4.664 1.00 0.00 C ATOM 451 OG1 THR B 30 -14.106 -0.550 4.752 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.022 -2.878 4.214 1.00 0.00 C ATOM 0 H THR B 30 -14.636 -0.724 2.501 1.00 0.00 H new ATOM 0 HA THR B 30 -16.576 -2.464 3.591 1.00 0.00 H new ATOM 0 HB THR B 30 -15.327 -1.939 5.642 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.196 -0.757 4.454 1.00 0.00 H new ATOM 0 HG21 THR B 30 -13.186 -2.989 4.904 1.00 0.00 H new ATOM 0 HG22 THR B 30 -14.609 -3.796 4.205 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.641 -2.681 3.212 1.00 0.00 H new ATOM 460 N ARG B 31 -17.240 0.659 3.961 1.00 0.00 N ATOM 461 CA ARG B 31 -18.264 1.601 4.416 1.00 0.00 C ATOM 462 C ARG B 31 -19.655 1.183 3.917 1.00 0.00 C ATOM 463 O ARG B 31 -20.666 1.731 4.342 1.00 0.00 O ATOM 464 CB ARG B 31 -17.906 3.013 3.924 1.00 0.00 C ATOM 465 CG ARG B 31 -18.164 4.150 4.921 1.00 0.00 C ATOM 466 CD ARG B 31 -19.643 4.402 5.248 1.00 0.00 C ATOM 467 NE ARG B 31 -19.841 5.677 5.955 1.00 0.00 N ATOM 468 CZ ARG B 31 -19.721 6.907 5.443 1.00 0.00 C ATOM 469 NH1 ARG B 31 -19.467 7.116 4.154 1.00 0.00 N ATOM 470 NH2 ARG B 31 -19.814 7.949 6.248 1.00 0.00 N ATOM 0 H ARG B 31 -16.564 1.073 3.319 1.00 0.00 H new ATOM 0 HA ARG B 31 -18.294 1.598 5.506 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -16.851 3.026 3.651 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -18.473 3.216 3.015 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -17.635 3.928 5.848 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -17.734 5.068 4.521 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -20.223 4.405 4.325 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -20.023 3.585 5.861 1.00 0.00 H new ATOM 0 HE ARG B 31 -20.097 5.617 6.940 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -19.357 6.324 3.521 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -19.382 8.068 3.799 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -19.975 7.810 7.246 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -19.725 8.893 5.872 1.00 0.00 H new ATOM 484 N HIS B 32 -19.711 0.205 3.018 1.00 0.00 N ATOM 485 CA HIS B 32 -20.884 -0.374 2.411 1.00 0.00 C ATOM 486 C HIS B 32 -20.898 -1.900 2.460 1.00 0.00 C ATOM 487 O HIS B 32 -21.860 -2.504 1.983 1.00 0.00 O ATOM 488 CB HIS B 32 -20.924 0.140 0.972 1.00 0.00 C ATOM 489 CG HIS B 32 -21.684 1.424 0.869 1.00 0.00 C ATOM 490 ND1 HIS B 32 -23.028 1.585 1.112 1.00 0.00 N ATOM 491 CD2 HIS B 32 -21.143 2.653 0.622 1.00 0.00 C ATOM 492 CE1 HIS B 32 -23.297 2.893 0.982 1.00 0.00 C ATOM 493 NE2 HIS B 32 -22.178 3.588 0.702 1.00 0.00 N ATOM 0 H HIS B 32 -18.858 -0.234 2.672 1.00 0.00 H new ATOM 0 HA HIS B 32 -21.772 -0.075 2.968 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -19.907 0.288 0.609 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -21.386 -0.610 0.330 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -20.106 2.864 0.405 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -24.279 3.330 1.088 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -22.101 4.597 0.574 1.00 0.00 H new ATOM 501 N ARG B 33 -19.818 -2.516 2.950 1.00 0.00 N ATOM 502 CA ARG B 33 -19.627 -3.960 3.073 1.00 0.00 C ATOM 503 C ARG B 33 -18.347 -4.317 3.842 1.00 0.00 C ATOM 504 O ARG B 33 -17.352 -4.713 3.233 1.00 0.00 O ATOM 505 CB ARG B 33 -19.659 -4.638 1.682 1.00 0.00 C ATOM 506 CG ARG B 33 -19.507 -6.164 1.763 1.00 0.00 C ATOM 507 CD ARG B 33 -19.959 -6.822 0.463 1.00 0.00 C ATOM 508 NE ARG B 33 -19.446 -8.194 0.392 1.00 0.00 N ATOM 509 CZ ARG B 33 -18.540 -8.667 -0.469 1.00 0.00 C ATOM 510 NH1 ARG B 33 -18.118 -7.936 -1.496 1.00 0.00 N ATOM 511 NH2 ARG B 33 -18.136 -9.918 -0.321 1.00 0.00 N ATOM 0 H ARG B 33 -19.012 -1.991 3.289 1.00 0.00 H new ATOM 0 HA ARG B 33 -20.459 -4.347 3.661 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -20.599 -4.396 1.186 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -18.859 -4.230 1.065 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -18.467 -6.420 1.963 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -20.096 -6.549 2.595 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -21.048 -6.828 0.408 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -19.600 -6.246 -0.390 1.00 0.00 H new ATOM 0 HE ARG B 33 -19.820 -8.857 1.071 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -18.486 -6.996 -1.638 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -17.426 -8.316 -2.142 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -18.515 -10.491 0.433 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -17.445 -10.310 -0.961 1.00 0.00 H new ATOM 525 N TYR B 34 -18.277 -4.023 5.137 1.00 0.00 N ATOM 526 CA TYR B 34 -17.128 -4.385 5.951 1.00 0.00 C ATOM 527 C TYR B 34 -17.232 -5.891 6.228 1.00 0.00 C ATOM 528 O TYR B 34 -16.238 -6.594 6.348 1.00 0.00 O ATOM 529 CB TYR B 34 -17.129 -3.585 7.261 1.00 0.00 C ATOM 530 CG TYR B 34 -16.204 -4.189 8.299 1.00 0.00 C ATOM 531 CD1 TYR B 34 -14.810 -3.987 8.246 1.00 0.00 C ATOM 532 CD2 TYR B 34 -16.746 -5.087 9.232 1.00 0.00 C ATOM 533 CE1 TYR B 34 -13.965 -4.685 9.130 1.00 0.00 C ATOM 534 CE2 TYR B 34 -15.912 -5.797 10.101 1.00 0.00 C ATOM 535 CZ TYR B 34 -14.515 -5.602 10.055 1.00 0.00 C ATOM 536 OH TYR B 34 -13.712 -6.267 10.926 1.00 0.00 O ATOM 0 H TYR B 34 -19.011 -3.531 5.646 1.00 0.00 H new ATOM 0 HA TYR B 34 -16.195 -4.156 5.436 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -16.824 -2.558 7.058 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -18.143 -3.544 7.659 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -14.391 -3.298 7.528 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -17.815 -5.231 9.279 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -12.898 -4.520 9.101 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -16.337 -6.495 10.807 1.00 0.00 H new ATOM 0 HH TYR B 34 -14.257 -6.855 11.489 1.00 0.00 H new