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= 0.603 K(o=0.6,f=-0.18) 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=-0.059) USER MOD Single : B 30 THR OG1 : rot -116:sc= 0.728 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 13.099 3.370 4.487 1.00 0.00 N ATOM 122 CA PRO B 11 12.123 4.295 3.917 1.00 0.00 C ATOM 123 C PRO B 11 10.751 4.036 4.550 1.00 0.00 C ATOM 124 O PRO B 11 10.159 2.976 4.335 1.00 0.00 O ATOM 125 CB PRO B 11 12.133 4.019 2.405 1.00 0.00 C ATOM 126 CG PRO B 11 12.618 2.573 2.292 1.00 0.00 C ATOM 127 CD PRO B 11 13.583 2.452 3.467 1.00 0.00 C ATOM 0 HA PRO B 11 12.358 5.342 4.109 1.00 0.00 H new ATOM 0 HB2 PRO B 11 11.141 4.141 1.971 1.00 0.00 H new ATOM 0 HB3 PRO B 11 12.798 4.704 1.879 1.00 0.00 H new ATOM 0 HG2 PRO B 11 11.795 1.862 2.369 1.00 0.00 H new ATOM 0 HG3 PRO B 11 13.114 2.385 1.340 1.00 0.00 H new ATOM 0 HD2 PRO B 11 13.610 1.430 3.845 1.00 0.00 H new ATOM 0 HD3 PRO B 11 14.599 2.707 3.164 1.00 0.00 H new ATOM 135 N VAL B 12 10.287 4.940 5.412 1.00 0.00 N ATOM 136 CA VAL B 12 9.011 4.825 6.091 1.00 0.00 C ATOM 137 C VAL B 12 7.934 5.575 5.320 1.00 0.00 C ATOM 138 O VAL B 12 6.950 4.967 4.918 1.00 0.00 O ATOM 139 CB VAL B 12 9.098 5.323 7.552 1.00 0.00 C ATOM 140 CG1 VAL B 12 9.013 4.140 8.508 1.00 0.00 C ATOM 141 CG2 VAL B 12 10.349 6.125 7.937 1.00 0.00 C ATOM 0 H VAL B 12 10.802 5.786 5.658 1.00 0.00 H new ATOM 0 HA VAL B 12 8.741 3.770 6.126 1.00 0.00 H new ATOM 0 HB VAL B 12 8.257 6.012 7.632 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.075 4.498 9.536 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.066 3.621 8.361 1.00 0.00 H new ATOM 0 HG13 VAL B 12 9.837 3.454 8.312 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.287 6.415 8.986 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.237 5.512 7.782 1.00 0.00 H new ATOM 0 HG23 VAL B 12 10.413 7.019 7.317 1.00 0.00 H new ATOM 151 N GLU B 13 8.121 6.874 5.089 1.00 0.00 N ATOM 152 CA GLU B 13 7.174 7.737 4.391 1.00 0.00 C ATOM 153 C GLU B 13 6.800 7.135 3.039 1.00 0.00 C ATOM 154 O GLU B 13 5.626 6.899 2.761 1.00 0.00 O ATOM 155 CB GLU B 13 7.790 9.136 4.216 1.00 0.00 C ATOM 156 CG GLU B 13 8.035 9.867 5.549 1.00 0.00 C ATOM 157 CD GLU B 13 9.290 10.741 5.478 1.00 0.00 C ATOM 158 OE1 GLU B 13 10.383 10.201 5.785 1.00 0.00 O ATOM 159 OE2 GLU B 13 9.180 11.946 5.164 1.00 0.00 O ATOM 0 H GLU B 13 8.961 7.367 5.392 1.00 0.00 H new ATOM 0 HA GLU B 13 6.262 7.824 4.982 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.735 9.044 3.681 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.130 9.741 3.595 1.00 0.00 H new ATOM 0 HG2 GLU B 13 7.171 10.486 5.792 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.141 9.138 6.352 1.00 0.00 H new ATOM 166 N ASP B 14 7.812 6.752 2.266 1.00 0.00 N ATOM 167 CA ASP B 14 7.626 6.178 0.943 1.00 0.00 C ATOM 168 C ASP B 14 7.009 4.776 0.996 1.00 0.00 C ATOM 169 O ASP B 14 6.529 4.317 -0.037 1.00 0.00 O ATOM 170 CB ASP B 14 8.955 6.233 0.159 1.00 0.00 C ATOM 171 CG ASP B 14 9.233 7.628 -0.428 1.00 0.00 C ATOM 172 OD1 ASP B 14 8.801 8.645 0.164 1.00 0.00 O ATOM 173 OD2 ASP B 14 9.574 7.723 -1.629 1.00 0.00 O ATOM 0 H ASP B 14 8.790 6.833 2.545 1.00 0.00 H new ATOM 0 HA ASP B 14 6.897 6.780 0.400 1.00 0.00 H new ATOM 0 HB2 ASP B 14 9.775 5.950 0.819 1.00 0.00 H new ATOM 0 HB3 ASP B 14 8.928 5.501 -0.648 1.00 0.00 H new ATOM 178 N LEU B 15 7.050 4.054 2.127 1.00 0.00 N ATOM 179 CA LEU B 15 6.457 2.717 2.232 1.00 0.00 C ATOM 180 C LEU B 15 5.008 2.823 2.698 1.00 0.00 C ATOM 181 O LEU B 15 4.140 2.138 2.155 1.00 0.00 O ATOM 182 CB LEU B 15 7.253 1.790 3.167 1.00 0.00 C ATOM 183 CG LEU B 15 6.633 0.373 3.252 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.419 -0.293 1.884 1.00 0.00 C ATOM 185 CD2 LEU B 15 7.516 -0.570 4.067 1.00 0.00 C ATOM 0 H LEU B 15 7.492 4.380 2.987 1.00 0.00 H new ATOM 0 HA LEU B 15 6.490 2.270 1.238 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.281 1.714 2.812 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.291 2.228 4.164 1.00 0.00 H new ATOM 0 HG LEU B 15 5.665 0.530 3.727 1.00 0.00 H new ATOM 0 HD11 LEU B 15 5.982 -1.282 2.025 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.746 0.319 1.283 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.377 -0.389 1.372 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.054 -1.556 4.108 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.496 -0.648 3.597 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.629 -0.180 5.078 1.00 0.00 H new ATOM 197 N ILE B 16 4.708 3.681 3.678 1.00 0.00 N ATOM 198 CA ILE B 16 3.335 3.827 4.160 1.00 0.00 C ATOM 199 C ILE B 16 2.444 4.367 3.036 1.00 0.00 C ATOM 200 O ILE B 16 1.319 3.893 2.834 1.00 0.00 O ATOM 201 CB ILE B 16 3.258 4.623 5.485 1.00 0.00 C ATOM 202 CG1 ILE B 16 3.683 6.099 5.334 1.00 0.00 C ATOM 203 CG2 ILE B 16 4.087 3.889 6.557 1.00 0.00 C ATOM 204 CD1 ILE B 16 3.564 6.946 6.605 1.00 0.00 C ATOM 0 H ILE B 16 5.390 4.277 4.147 1.00 0.00 H new ATOM 0 HA ILE B 16 2.941 2.846 4.425 1.00 0.00 H new ATOM 0 HB ILE B 16 2.215 4.664 5.797 1.00 0.00 H new ATOM 0 HG12 ILE B 16 4.718 6.129 4.992 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.076 6.557 4.553 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.040 4.442 7.495 1.00 0.00 H new ATOM 0 HG22 ILE B 16 3.684 2.887 6.705 1.00 0.00 H new ATOM 0 HG23 ILE B 16 5.124 3.818 6.230 1.00 0.00 H new ATOM 0 HD11 ILE B 16 3.886 7.966 6.394 1.00 0.00 H new ATOM 0 HD12 ILE B 16 2.527 6.955 6.940 1.00 0.00 H new ATOM 0 HD13 ILE B 16 4.194 6.521 7.386 1.00 0.00 H new ATOM 216 N ARG B 17 3.008 5.228 2.181 1.00 0.00 N ATOM 217 CA ARG B 17 2.305 5.814 1.043 1.00 0.00 C ATOM 218 C ARG B 17 2.097 4.786 -0.074 1.00 0.00 C ATOM 219 O ARG B 17 1.297 5.025 -0.980 1.00 0.00 O ATOM 220 CB ARG B 17 3.060 7.069 0.574 1.00 0.00 C ATOM 221 CG ARG B 17 2.976 8.180 1.640 1.00 0.00 C ATOM 222 CD ARG B 17 3.967 9.329 1.404 1.00 0.00 C ATOM 223 NE ARG B 17 3.714 10.072 0.162 1.00 0.00 N ATOM 224 CZ ARG B 17 2.716 10.935 -0.061 1.00 0.00 C ATOM 225 NH1 ARG B 17 1.757 11.106 0.843 1.00 0.00 N ATOM 226 NH2 ARG B 17 2.685 11.607 -1.203 1.00 0.00 N ATOM 0 H ARG B 17 3.976 5.538 2.264 1.00 0.00 H new ATOM 0 HA ARG B 17 1.304 6.120 1.348 1.00 0.00 H new ATOM 0 HB2 ARG B 17 4.104 6.821 0.380 1.00 0.00 H new ATOM 0 HB3 ARG B 17 2.637 7.425 -0.365 1.00 0.00 H new ATOM 0 HG2 ARG B 17 1.963 8.582 1.656 1.00 0.00 H new ATOM 0 HG3 ARG B 17 3.162 7.746 2.622 1.00 0.00 H new ATOM 0 HD2 ARG B 17 3.920 10.018 2.247 1.00 0.00 H new ATOM 0 HD3 ARG B 17 4.979 8.926 1.378 1.00 0.00 H new ATOM 0 HE ARG B 17 4.364 9.914 -0.608 1.00 0.00 H new ATOM 0 HH11 ARG B 17 1.778 10.577 1.715 1.00 0.00 H new ATOM 0 HH12 ARG B 17 1.000 11.766 0.665 1.00 0.00 H new ATOM 0 HH21 ARG B 17 3.416 11.463 -1.899 1.00 0.00 H new ATOM 0 HH22 ARG B 17 1.930 12.268 -1.386 1.00 0.00 H new ATOM 240 N PHE B 18 2.768 3.636 0.003 1.00 0.00 N ATOM 241 CA PHE B 18 2.678 2.528 -0.948 1.00 0.00 C ATOM 242 C PHE B 18 1.702 1.452 -0.460 1.00 0.00 C ATOM 243 O PHE B 18 1.506 0.436 -1.133 1.00 0.00 O ATOM 244 CB PHE B 18 4.075 1.957 -1.265 1.00 0.00 C ATOM 245 CG PHE B 18 4.698 2.508 -2.533 1.00 0.00 C ATOM 246 CD1 PHE B 18 4.912 3.892 -2.678 1.00 0.00 C ATOM 247 CD2 PHE B 18 5.053 1.638 -3.583 1.00 0.00 C ATOM 248 CE1 PHE B 18 5.468 4.398 -3.864 1.00 0.00 C ATOM 249 CE2 PHE B 18 5.617 2.144 -4.767 1.00 0.00 C ATOM 250 CZ PHE B 18 5.830 3.525 -4.904 1.00 0.00 C ATOM 0 H PHE B 18 3.418 3.443 0.765 1.00 0.00 H new ATOM 0 HA PHE B 18 2.273 2.914 -1.883 1.00 0.00 H new ATOM 0 HB2 PHE B 18 4.739 2.166 -0.427 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.001 0.873 -1.351 1.00 0.00 H new ATOM 0 HD1 PHE B 18 4.648 4.565 -1.876 1.00 0.00 H new ATOM 0 HD2 PHE B 18 4.891 0.575 -3.477 1.00 0.00 H new ATOM 0 HE1 PHE B 18 5.618 5.462 -3.977 1.00 0.00 H new ATOM 0 HE2 PHE B 18 5.886 1.472 -5.569 1.00 0.00 H new ATOM 0 HZ PHE B 18 6.272 3.916 -5.808 1.00 0.00 H new ATOM 260 N TYR B 19 1.029 1.693 0.662 1.00 0.00 N ATOM 261 CA TYR B 19 0.043 0.791 1.228 1.00 0.00 C ATOM 262 C TYR B 19 -1.287 1.525 1.334 1.00 0.00 C ATOM 263 O TYR B 19 -2.325 1.011 0.916 1.00 0.00 O ATOM 264 CB TYR B 19 0.523 0.308 2.595 1.00 0.00 C ATOM 265 CG TYR B 19 -0.276 -0.881 3.076 1.00 0.00 C ATOM 266 CD1 TYR B 19 -1.453 -0.691 3.825 1.00 0.00 C ATOM 267 CD2 TYR B 19 0.111 -2.176 2.686 1.00 0.00 C ATOM 268 CE1 TYR B 19 -2.240 -1.796 4.188 1.00 0.00 C ATOM 269 CE2 TYR B 19 -0.666 -3.282 3.062 1.00 0.00 C ATOM 270 CZ TYR B 19 -1.852 -3.097 3.804 1.00 0.00 C ATOM 271 OH TYR B 19 -2.608 -4.168 4.150 1.00 0.00 O ATOM 0 H TYR B 19 1.161 2.542 1.212 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.091 -0.083 0.590 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.578 0.039 2.537 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.440 1.119 3.318 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -1.751 0.304 4.120 1.00 0.00 H new ATOM 0 HD2 TYR B 19 1.005 -2.319 2.098 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -3.143 -1.650 4.762 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -0.356 -4.278 2.783 1.00 0.00 H new ATOM 0 HH TYR B 19 -2.195 -4.986 3.803 1.00 0.00 H new ATOM 281 N ASN B 20 -1.228 2.776 1.797 1.00 0.00 N ATOM 282 CA ASN B 20 -2.378 3.644 1.991 1.00 0.00 C ATOM 283 C ASN B 20 -3.157 3.971 0.710 1.00 0.00 C ATOM 284 O ASN B 20 -4.331 4.336 0.842 1.00 0.00 O ATOM 285 CB ASN B 20 -1.966 4.906 2.769 1.00 0.00 C ATOM 286 CG ASN B 20 -1.949 4.625 4.270 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.924 4.873 4.971 1.00 0.00 O ATOM 288 ND2 ASN B 20 -0.896 4.019 4.795 1.00 0.00 N ATOM 0 H ASN B 20 -0.347 3.221 2.054 1.00 0.00 H new ATOM 0 HA ASN B 20 -3.092 3.079 2.590 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.979 5.236 2.443 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -2.661 5.717 2.552 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -0.896 3.759 5.781 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -0.084 3.812 4.213 1.00 0.00 H new ATOM 295 N ASP B 21 -2.586 3.868 -0.503 1.00 0.00 N ATOM 296 CA ASP B 21 -3.386 4.166 -1.708 1.00 0.00 C ATOM 297 C ASP B 21 -4.222 2.944 -2.111 1.00 0.00 C ATOM 298 O ASP B 21 -5.270 3.096 -2.737 1.00 0.00 O ATOM 299 CB ASP B 21 -2.533 4.664 -2.887 1.00 0.00 C ATOM 300 CG ASP B 21 -3.325 5.585 -3.820 1.00 0.00 C ATOM 301 OD1 ASP B 21 -3.851 6.606 -3.314 1.00 0.00 O ATOM 302 OD2 ASP B 21 -3.040 5.591 -5.039 1.00 0.00 O ATOM 0 H ASP B 21 -1.619 3.594 -0.675 1.00 0.00 H new ATOM 0 HA ASP B 21 -4.056 4.986 -1.449 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.662 5.197 -2.505 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -2.161 3.809 -3.452 1.00 0.00 H new ATOM 307 N LEU B 22 -3.782 1.734 -1.737 1.00 0.00 N ATOM 308 CA LEU B 22 -4.487 0.482 -2.030 1.00 0.00 C ATOM 309 C LEU B 22 -5.532 0.250 -0.946 1.00 0.00 C ATOM 310 O LEU B 22 -6.687 -0.028 -1.270 1.00 0.00 O ATOM 311 CB LEU B 22 -3.553 -0.745 -2.041 1.00 0.00 C ATOM 312 CG LEU B 22 -2.712 -0.987 -3.303 1.00 0.00 C ATOM 313 CD1 LEU B 22 -3.543 -1.095 -4.586 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.641 0.087 -3.469 1.00 0.00 C ATOM 0 H LEU B 22 -2.916 1.598 -1.216 1.00 0.00 H new ATOM 0 HA LEU B 22 -4.926 0.585 -3.022 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.871 -0.656 -1.195 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -4.162 -1.632 -1.868 1.00 0.00 H new ATOM 0 HG LEU B 22 -2.237 -1.956 -3.151 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -2.881 -1.266 -5.435 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -4.242 -1.927 -4.498 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -4.098 -0.169 -4.739 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.063 -0.112 -4.371 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.116 1.065 -3.551 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -0.978 0.077 -2.604 1.00 0.00 H new ATOM 326 N GLN B 23 -5.149 0.431 0.324 1.00 0.00 N ATOM 327 CA GLN B 23 -6.004 0.254 1.498 1.00 0.00 C ATOM 328 C GLN B 23 -7.205 1.215 1.415 1.00 0.00 C ATOM 329 O GLN B 23 -8.223 0.987 2.069 1.00 0.00 O ATOM 330 CB GLN B 23 -5.133 0.462 2.756 1.00 0.00 C ATOM 331 CG GLN B 23 -5.861 0.638 4.102 1.00 0.00 C ATOM 332 CD GLN B 23 -4.890 1.101 5.188 1.00 0.00 C ATOM 333 OE1 GLN B 23 -4.352 0.314 5.968 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.542 2.375 5.176 1.00 0.00 N ATOM 0 H GLN B 23 -4.200 0.715 0.568 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.425 -0.750 1.546 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.462 -0.392 2.846 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -4.510 1.341 2.593 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -6.665 1.365 3.993 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -6.321 -0.305 4.397 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -4.992 3.021 4.527 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -3.823 2.713 5.816 1.00 0.00 H new ATOM 343 N GLN B 24 -7.153 2.249 0.568 1.00 0.00 N ATOM 344 CA GLN B 24 -8.244 3.192 0.372 1.00 0.00 C ATOM 345 C GLN B 24 -9.469 2.398 -0.119 1.00 0.00 C ATOM 346 O GLN B 24 -10.567 2.565 0.411 1.00 0.00 O ATOM 347 CB GLN B 24 -7.779 4.255 -0.625 1.00 0.00 C ATOM 348 CG GLN B 24 -8.763 5.418 -0.790 1.00 0.00 C ATOM 349 CD GLN B 24 -8.212 6.396 -1.821 1.00 0.00 C ATOM 350 OE1 GLN B 24 -7.714 7.468 -1.490 1.00 0.00 O ATOM 351 NE2 GLN B 24 -8.277 6.053 -3.094 1.00 0.00 N ATOM 0 H GLN B 24 -6.335 2.452 -0.007 1.00 0.00 H new ATOM 0 HA GLN B 24 -8.528 3.707 1.290 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -6.816 4.649 -0.300 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -7.620 3.785 -1.596 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -9.736 5.045 -1.109 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -8.912 5.923 0.165 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -8.692 5.160 -3.361 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -7.912 6.680 -3.811 1.00 0.00 H new ATOM 360 N TYR B 25 -9.277 1.447 -1.042 1.00 0.00 N ATOM 361 CA TYR B 25 -10.336 0.591 -1.577 1.00 0.00 C ATOM 362 C TYR B 25 -10.781 -0.439 -0.535 1.00 0.00 C ATOM 363 O TYR B 25 -11.686 -1.221 -0.798 1.00 0.00 O ATOM 364 CB TYR B 25 -9.862 -0.059 -2.882 1.00 0.00 C ATOM 365 CG TYR B 25 -10.938 -0.792 -3.664 1.00 0.00 C ATOM 366 CD1 TYR B 25 -11.860 -0.078 -4.451 1.00 0.00 C ATOM 367 CD2 TYR B 25 -10.992 -2.197 -3.641 1.00 0.00 C ATOM 368 CE1 TYR B 25 -12.857 -0.758 -5.176 1.00 0.00 C ATOM 369 CE2 TYR B 25 -11.993 -2.884 -4.350 1.00 0.00 C ATOM 370 CZ TYR B 25 -12.932 -2.169 -5.125 1.00 0.00 C ATOM 371 OH TYR B 25 -13.878 -2.846 -5.829 1.00 0.00 O ATOM 0 H TYR B 25 -8.361 1.249 -1.444 1.00 0.00 H new ATOM 0 HA TYR B 25 -11.213 1.195 -1.807 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -9.434 0.714 -3.520 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -9.061 -0.761 -2.650 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -11.803 0.999 -4.499 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -10.259 -2.752 -3.075 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -13.565 -0.201 -5.772 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -12.044 -3.962 -4.302 1.00 0.00 H new ATOM 0 HH TYR B 25 -13.776 -3.808 -5.673 1.00 0.00 H new ATOM 381 N LEU B 26 -10.142 -0.514 0.630 1.00 0.00 N ATOM 382 CA LEU B 26 -10.501 -1.407 1.706 1.00 0.00 C ATOM 383 C LEU B 26 -11.163 -0.614 2.835 1.00 0.00 C ATOM 384 O LEU B 26 -11.814 -1.199 3.695 1.00 0.00 O ATOM 385 CB LEU B 26 -9.214 -2.082 2.181 1.00 0.00 C ATOM 386 CG LEU B 26 -9.129 -3.517 1.669 1.00 0.00 C ATOM 387 CD1 LEU B 26 -7.727 -4.066 1.906 1.00 0.00 C ATOM 388 CD2 LEU B 26 -10.167 -4.451 2.302 1.00 0.00 C ATOM 0 H LEU B 26 -9.334 0.069 0.849 1.00 0.00 H new ATOM 0 HA LEU B 26 -11.215 -2.162 1.377 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.351 -1.515 1.831 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -9.177 -2.078 3.270 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.350 -3.483 0.602 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.671 -5.091 1.539 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.001 -3.450 1.376 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -7.506 -4.050 2.973 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -10.050 -5.455 1.893 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.020 -4.479 3.382 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -11.169 -4.084 2.082 1.00 0.00 H new ATOM 400 N ASN B 27 -11.062 0.716 2.792 1.00 0.00 N ATOM 401 CA ASN B 27 -11.612 1.661 3.757 1.00 0.00 C ATOM 402 C ASN B 27 -12.882 2.319 3.231 1.00 0.00 C ATOM 403 O ASN B 27 -13.824 2.539 3.987 1.00 0.00 O ATOM 404 CB ASN B 27 -10.560 2.737 4.070 1.00 0.00 C ATOM 405 CG ASN B 27 -10.992 3.625 5.232 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.278 3.121 6.317 1.00 0.00 O ATOM 407 ND2 ASN B 27 -10.940 4.938 5.104 1.00 0.00 N ATOM 0 H ASN B 27 -10.564 1.187 2.037 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.870 1.115 4.664 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -9.610 2.259 4.311 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.393 3.351 3.185 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -11.137 5.537 5.906 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -10.703 5.354 4.203 1.00 0.00 H new ATOM 414 N VAL B 28 -12.962 2.557 1.924 1.00 0.00 N ATOM 415 CA VAL B 28 -14.104 3.184 1.275 1.00 0.00 C ATOM 416 C VAL B 28 -15.131 2.138 0.828 1.00 0.00 C ATOM 417 O VAL B 28 -16.330 2.386 0.952 1.00 0.00 O ATOM 418 CB VAL B 28 -13.590 4.051 0.104 1.00 0.00 C ATOM 419 CG1 VAL B 28 -14.730 4.631 -0.744 1.00 0.00 C ATOM 420 CG2 VAL B 28 -12.729 5.217 0.629 1.00 0.00 C ATOM 0 H VAL B 28 -12.215 2.312 1.274 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.627 3.830 1.981 1.00 0.00 H new ATOM 0 HB VAL B 28 -12.994 3.390 -0.525 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -14.313 5.232 -1.552 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -15.321 3.817 -1.164 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -15.367 5.257 -0.119 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -12.376 5.816 -0.211 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -13.327 5.841 1.294 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -11.874 4.820 1.176 1.00 0.00 H new ATOM 430 N VAL B 29 -14.703 0.935 0.430 1.00 0.00 N ATOM 431 CA VAL B 29 -15.631 -0.098 -0.031 1.00 0.00 C ATOM 432 C VAL B 29 -16.514 -0.563 1.117 1.00 0.00 C ATOM 433 O VAL B 29 -17.740 -0.631 1.003 1.00 0.00 O ATOM 434 CB VAL B 29 -14.812 -1.201 -0.721 1.00 0.00 C ATOM 435 CG1 VAL B 29 -14.417 -2.396 0.157 1.00 0.00 C ATOM 436 CG2 VAL B 29 -15.474 -1.701 -2.007 1.00 0.00 C ATOM 0 H VAL B 29 -13.722 0.655 0.419 1.00 0.00 H new ATOM 0 HA VAL B 29 -16.333 0.281 -0.774 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.879 -0.690 -0.959 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -13.843 -3.109 -0.435 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.811 -2.048 0.993 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -15.316 -2.881 0.537 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -14.856 -2.479 -2.456 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -16.458 -2.108 -1.775 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -15.580 -0.873 -2.708 1.00 0.00 H new ATOM 446 N THR B 30 -15.880 -0.774 2.262 1.00 0.00 N ATOM 447 CA THR B 30 -16.513 -1.198 3.487 1.00 0.00 C ATOM 448 C THR B 30 -17.412 -0.082 4.012 1.00 0.00 C ATOM 449 O THR B 30 -18.499 -0.361 4.518 1.00 0.00 O ATOM 450 CB THR B 30 -15.423 -1.594 4.472 1.00 0.00 C ATOM 451 OG1 THR B 30 -14.497 -0.540 4.615 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.682 -2.851 4.016 1.00 0.00 C ATOM 0 H THR B 30 -14.873 -0.648 2.359 1.00 0.00 H new ATOM 0 HA THR B 30 -17.154 -2.065 3.326 1.00 0.00 H new ATOM 0 HB THR B 30 -15.904 -1.804 5.427 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.619 -0.829 4.289 1.00 0.00 H new ATOM 0 HG21 THR B 30 -13.911 -3.103 4.744 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.387 -3.678 3.932 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.219 -2.669 3.046 1.00 0.00 H new ATOM 460 N ARG B 31 -17.048 1.185 3.753 1.00 0.00 N ATOM 461 CA ARG B 31 -17.836 2.349 4.162 1.00 0.00 C ATOM 462 C ARG B 31 -19.181 2.386 3.422 1.00 0.00 C ATOM 463 O ARG B 31 -20.037 3.216 3.730 1.00 0.00 O ATOM 464 CB ARG B 31 -17.009 3.645 4.015 1.00 0.00 C ATOM 465 CG ARG B 31 -17.638 4.917 4.602 1.00 0.00 C ATOM 466 CD ARG B 31 -17.937 4.798 6.101 1.00 0.00 C ATOM 467 NE ARG B 31 -18.827 5.878 6.545 1.00 0.00 N ATOM 468 CZ ARG B 31 -20.151 5.794 6.724 1.00 0.00 C ATOM 469 NH1 ARG B 31 -20.835 4.676 6.500 1.00 0.00 N ATOM 470 NH2 ARG B 31 -20.803 6.881 7.102 1.00 0.00 N ATOM 0 H ARG B 31 -16.194 1.427 3.251 1.00 0.00 H new ATOM 0 HA ARG B 31 -18.081 2.265 5.221 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -16.041 3.490 4.491 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -16.820 3.813 2.955 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -16.965 5.758 4.437 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -18.563 5.138 4.069 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -18.399 3.833 6.308 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -17.005 4.834 6.666 1.00 0.00 H new ATOM 0 HE ARG B 31 -18.394 6.781 6.736 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -20.351 3.838 6.179 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -21.844 4.657 6.650 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -20.297 7.754 7.250 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -21.812 6.846 7.246 1.00 0.00 H new ATOM 484 N HIS B 32 -19.359 1.541 2.408 1.00 0.00 N ATOM 485 CA HIS B 32 -20.567 1.388 1.617 1.00 0.00 C ATOM 486 C HIS B 32 -21.290 0.108 2.068 1.00 0.00 C ATOM 487 O HIS B 32 -22.102 -0.432 1.320 1.00 0.00 O ATOM 488 CB HIS B 32 -20.238 1.449 0.116 1.00 0.00 C ATOM 489 CG HIS B 32 -20.733 2.727 -0.494 1.00 0.00 C ATOM 490 ND1 HIS B 32 -21.913 2.882 -1.185 1.00 0.00 N ATOM 491 CD2 HIS B 32 -20.144 3.956 -0.375 1.00 0.00 C ATOM 492 CE1 HIS B 32 -22.020 4.177 -1.508 1.00 0.00 C ATOM 493 NE2 HIS B 32 -20.979 4.879 -1.018 1.00 0.00 N ATOM 0 H HIS B 32 -18.617 0.911 2.103 1.00 0.00 H new ATOM 0 HA HIS B 32 -21.259 2.214 1.783 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -19.160 1.368 -0.027 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -20.692 0.599 -0.394 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -19.210 4.174 0.122 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -22.830 4.601 -2.083 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -20.829 5.885 -1.099 1.00 0.00 H new ATOM 501 N ARG B 33 -21.067 -0.331 3.314 1.00 0.00 N ATOM 502 CA ARG B 33 -21.637 -1.503 3.974 1.00 0.00 C ATOM 503 C ARG B 33 -21.121 -2.802 3.361 1.00 0.00 C ATOM 504 O ARG B 33 -21.871 -3.525 2.712 1.00 0.00 O ATOM 505 CB ARG B 33 -23.175 -1.440 4.042 1.00 0.00 C ATOM 506 CG ARG B 33 -23.722 -0.100 4.551 1.00 0.00 C ATOM 507 CD ARG B 33 -25.247 -0.174 4.554 1.00 0.00 C ATOM 508 NE ARG B 33 -25.861 1.149 4.730 1.00 0.00 N ATOM 509 CZ ARG B 33 -26.989 1.400 5.399 1.00 0.00 C ATOM 510 NH1 ARG B 33 -27.636 0.424 6.018 1.00 0.00 N ATOM 511 NH2 ARG B 33 -27.462 2.634 5.469 1.00 0.00 N ATOM 0 H ARG B 33 -20.430 0.169 3.934 1.00 0.00 H new ATOM 0 HA ARG B 33 -21.292 -1.493 5.008 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -23.581 -1.633 3.049 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -23.533 -2.238 4.693 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -23.350 0.105 5.555 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -23.383 0.716 3.912 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -25.591 -0.612 3.617 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -25.576 -0.836 5.355 1.00 0.00 H new ATOM 0 HE ARG B 33 -25.385 1.944 4.305 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -27.273 -0.529 5.986 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -28.497 0.625 6.527 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -26.965 3.398 5.011 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -28.324 2.821 5.981 1.00 0.00 H new ATOM 525 N TYR B 34 -19.819 -3.049 3.475 1.00 0.00 N ATOM 526 CA TYR B 34 -19.179 -4.255 2.968 1.00 0.00 C ATOM 527 C TYR B 34 -18.089 -4.659 3.954 1.00 0.00 C ATOM 528 O TYR B 34 -17.804 -3.948 4.914 1.00 0.00 O ATOM 529 CB TYR B 34 -18.622 -4.051 1.547 1.00 0.00 C ATOM 530 CG TYR B 34 -18.508 -5.339 0.746 1.00 0.00 C ATOM 531 CD1 TYR B 34 -19.673 -6.073 0.456 1.00 0.00 C ATOM 532 CD2 TYR B 34 -17.261 -5.811 0.282 1.00 0.00 C ATOM 533 CE1 TYR B 34 -19.606 -7.261 -0.292 1.00 0.00 C ATOM 534 CE2 TYR B 34 -17.186 -6.998 -0.476 1.00 0.00 C ATOM 535 CZ TYR B 34 -18.363 -7.729 -0.768 1.00 0.00 C ATOM 536 OH TYR B 34 -18.331 -8.845 -1.546 1.00 0.00 O ATOM 0 H TYR B 34 -19.171 -2.406 3.929 1.00 0.00 H new ATOM 0 HA TYR B 34 -19.913 -5.056 2.885 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -19.266 -3.355 1.010 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -17.638 -3.587 1.615 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -20.629 -5.720 0.812 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -16.360 -5.260 0.509 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -20.508 -7.817 -0.503 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -16.230 -7.350 -0.834 1.00 0.00 H new ATOM 0 HH TYR B 34 -17.404 -9.042 -1.797 1.00 0.00 H new