USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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=-0.019) USER MOD Single : B 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 24 GLN : amide:sc= -0.475 K(o=-0.48,f=-2.5!) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= -0.0238 X(o=-0.024,f=-0.46) USER MOD Single : B 30 THR OG1 : rot 58:sc= 1.28 USER MOD Single : B 32 HIS : no HE2:sc= 0.354 K(o=0.35,f=-1.3) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 11.628 9.689 -0.311 1.00 0.00 N ATOM 136 CA VAL B 12 10.325 10.309 -0.552 1.00 0.00 C ATOM 137 C VAL B 12 9.351 9.287 -1.155 1.00 0.00 C ATOM 138 O VAL B 12 8.161 9.313 -0.839 1.00 0.00 O ATOM 139 CB VAL B 12 10.520 11.554 -1.450 1.00 0.00 C ATOM 140 CG1 VAL B 12 9.238 12.384 -1.600 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.636 12.475 -0.922 1.00 0.00 C ATOM 0 HA VAL B 12 9.881 10.640 0.387 1.00 0.00 H new ATOM 0 HB VAL B 12 10.800 11.159 -2.426 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.434 13.244 -2.240 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.457 11.769 -2.048 1.00 0.00 H new ATOM 0 HG13 VAL B 12 8.911 12.729 -0.619 1.00 0.00 H new ATOM 0 HG21 VAL B 12 11.740 13.336 -1.582 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.382 12.815 0.082 1.00 0.00 H new ATOM 0 HG23 VAL B 12 12.577 11.926 -0.892 1.00 0.00 H new ATOM 151 N GLU B 13 9.867 8.352 -1.962 1.00 0.00 N ATOM 152 CA GLU B 13 9.109 7.296 -2.631 1.00 0.00 C ATOM 153 C GLU B 13 8.478 6.309 -1.635 1.00 0.00 C ATOM 154 O GLU B 13 7.452 5.697 -1.940 1.00 0.00 O ATOM 155 CB GLU B 13 10.069 6.577 -3.598 1.00 0.00 C ATOM 156 CG GLU B 13 9.374 5.578 -4.536 1.00 0.00 C ATOM 157 CD GLU B 13 8.338 6.217 -5.460 1.00 0.00 C ATOM 158 OE1 GLU B 13 8.687 7.172 -6.199 1.00 0.00 O ATOM 159 OE2 GLU B 13 7.229 5.662 -5.589 1.00 0.00 O ATOM 0 H GLU B 13 10.864 8.312 -2.173 1.00 0.00 H new ATOM 0 HA GLU B 13 8.274 7.737 -3.176 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.590 7.323 -4.199 1.00 0.00 H new ATOM 0 HB3 GLU B 13 10.826 6.050 -3.018 1.00 0.00 H new ATOM 0 HG2 GLU B 13 10.129 5.078 -5.143 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.887 4.809 -3.936 1.00 0.00 H new ATOM 166 N ASP B 14 9.085 6.148 -0.454 1.00 0.00 N ATOM 167 CA ASP B 14 8.610 5.254 0.601 1.00 0.00 C ATOM 168 C ASP B 14 7.175 5.603 0.970 1.00 0.00 C ATOM 169 O ASP B 14 6.295 4.746 0.992 1.00 0.00 O ATOM 170 CB ASP B 14 9.503 5.414 1.839 1.00 0.00 C ATOM 171 CG ASP B 14 9.122 4.468 2.979 1.00 0.00 C ATOM 172 OD1 ASP B 14 9.797 3.420 3.057 1.00 0.00 O ATOM 173 OD2 ASP B 14 8.516 4.953 3.965 1.00 0.00 O ATOM 0 H ASP B 14 9.938 6.647 -0.202 1.00 0.00 H new ATOM 0 HA ASP B 14 8.649 4.225 0.244 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.540 5.234 1.557 1.00 0.00 H new ATOM 0 HB3 ASP B 14 9.442 6.443 2.193 1.00 0.00 H new ATOM 178 N LEU B 15 6.932 6.903 1.130 1.00 0.00 N ATOM 179 CA LEU B 15 5.642 7.457 1.487 1.00 0.00 C ATOM 180 C LEU B 15 4.586 7.235 0.410 1.00 0.00 C ATOM 181 O LEU B 15 3.411 7.435 0.707 1.00 0.00 O ATOM 182 CB LEU B 15 5.786 8.963 1.787 1.00 0.00 C ATOM 183 CG LEU B 15 5.567 9.363 3.254 1.00 0.00 C ATOM 184 CD1 LEU B 15 4.211 8.925 3.819 1.00 0.00 C ATOM 185 CD2 LEU B 15 6.695 8.827 4.135 1.00 0.00 C ATOM 0 H LEU B 15 7.653 7.614 1.010 1.00 0.00 H new ATOM 0 HA LEU B 15 5.300 6.930 2.378 1.00 0.00 H new ATOM 0 HB2 LEU B 15 6.783 9.283 1.485 1.00 0.00 H new ATOM 0 HB3 LEU B 15 5.075 9.510 1.168 1.00 0.00 H new ATOM 0 HG LEU B 15 5.572 10.453 3.266 1.00 0.00 H new ATOM 0 HD11 LEU B 15 4.130 9.243 4.858 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.410 9.380 3.237 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.127 7.840 3.764 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.520 9.122 5.170 1.00 0.00 H new ATOM 0 HD22 LEU B 15 6.724 7.739 4.067 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.647 9.237 3.797 1.00 0.00 H new ATOM 197 N ILE B 16 4.961 6.996 -0.850 1.00 0.00 N ATOM 198 CA ILE B 16 3.982 6.760 -1.906 1.00 0.00 C ATOM 199 C ILE B 16 3.596 5.283 -1.809 1.00 0.00 C ATOM 200 O ILE B 16 2.419 4.968 -1.664 1.00 0.00 O ATOM 201 CB ILE B 16 4.506 7.168 -3.309 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.529 8.701 -3.523 1.00 0.00 C ATOM 203 CG2 ILE B 16 3.591 6.602 -4.413 1.00 0.00 C ATOM 204 CD1 ILE B 16 5.600 9.460 -2.740 1.00 0.00 C ATOM 0 H ILE B 16 5.932 6.962 -1.159 1.00 0.00 H new ATOM 0 HA ILE B 16 3.102 7.389 -1.770 1.00 0.00 H new ATOM 0 HB ILE B 16 5.519 6.770 -3.364 1.00 0.00 H new ATOM 0 HG12 ILE B 16 4.671 8.900 -4.585 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.553 9.103 -3.252 1.00 0.00 H new ATOM 0 HG21 ILE B 16 3.974 6.898 -5.390 1.00 0.00 H new ATOM 0 HG22 ILE B 16 3.570 5.514 -4.346 1.00 0.00 H new ATOM 0 HG23 ILE B 16 2.582 6.993 -4.285 1.00 0.00 H new ATOM 0 HD11 ILE B 16 5.528 10.525 -2.963 1.00 0.00 H new ATOM 0 HD12 ILE B 16 5.451 9.302 -1.672 1.00 0.00 H new ATOM 0 HD13 ILE B 16 6.587 9.096 -3.026 1.00 0.00 H new ATOM 216 N ARG B 17 4.576 4.375 -1.806 1.00 0.00 N ATOM 217 CA ARG B 17 4.347 2.930 -1.735 1.00 0.00 C ATOM 218 C ARG B 17 3.528 2.531 -0.515 1.00 0.00 C ATOM 219 O ARG B 17 2.517 1.844 -0.647 1.00 0.00 O ATOM 220 CB ARG B 17 5.701 2.204 -1.703 1.00 0.00 C ATOM 221 CG ARG B 17 6.479 2.358 -3.012 1.00 0.00 C ATOM 222 CD ARG B 17 7.924 1.905 -2.821 1.00 0.00 C ATOM 223 NE ARG B 17 8.670 2.004 -4.078 1.00 0.00 N ATOM 224 CZ ARG B 17 9.996 1.959 -4.222 1.00 0.00 C ATOM 225 NH1 ARG B 17 10.798 1.832 -3.172 1.00 0.00 N ATOM 226 NH2 ARG B 17 10.543 2.078 -5.424 1.00 0.00 N ATOM 0 H ARG B 17 5.563 4.627 -1.853 1.00 0.00 H new ATOM 0 HA ARG B 17 3.777 2.642 -2.618 1.00 0.00 H new ATOM 0 HB2 ARG B 17 6.300 2.594 -0.880 1.00 0.00 H new ATOM 0 HB3 ARG B 17 5.537 1.145 -1.504 1.00 0.00 H new ATOM 0 HG2 ARG B 17 6.006 1.768 -3.797 1.00 0.00 H new ATOM 0 HG3 ARG B 17 6.456 3.398 -3.337 1.00 0.00 H new ATOM 0 HD2 ARG B 17 8.404 2.518 -2.058 1.00 0.00 H new ATOM 0 HD3 ARG B 17 7.943 0.876 -2.462 1.00 0.00 H new ATOM 0 HE ARG B 17 8.120 2.119 -4.929 1.00 0.00 H new ATOM 0 HH11 ARG B 17 10.403 1.767 -2.234 1.00 0.00 H new ATOM 0 HH12 ARG B 17 11.809 1.800 -3.303 1.00 0.00 H new ATOM 0 HH21 ARG B 17 9.950 2.205 -6.244 1.00 0.00 H new ATOM 0 HH22 ARG B 17 11.557 2.043 -5.529 1.00 0.00 H new ATOM 240 N PHE B 18 3.961 2.963 0.669 1.00 0.00 N ATOM 241 CA PHE B 18 3.299 2.645 1.926 1.00 0.00 C ATOM 242 C PHE B 18 1.877 3.207 1.987 1.00 0.00 C ATOM 243 O PHE B 18 1.070 2.715 2.777 1.00 0.00 O ATOM 244 CB PHE B 18 4.143 3.164 3.096 1.00 0.00 C ATOM 245 CG PHE B 18 5.346 2.312 3.476 1.00 0.00 C ATOM 246 CD1 PHE B 18 6.347 1.974 2.542 1.00 0.00 C ATOM 247 CD2 PHE B 18 5.492 1.896 4.812 1.00 0.00 C ATOM 248 CE1 PHE B 18 7.470 1.227 2.935 1.00 0.00 C ATOM 249 CE2 PHE B 18 6.622 1.168 5.208 1.00 0.00 C ATOM 250 CZ PHE B 18 7.610 0.822 4.271 1.00 0.00 C ATOM 0 H PHE B 18 4.789 3.549 0.780 1.00 0.00 H new ATOM 0 HA PHE B 18 3.210 1.561 1.997 1.00 0.00 H new ATOM 0 HB2 PHE B 18 4.495 4.166 2.849 1.00 0.00 H new ATOM 0 HB3 PHE B 18 3.499 3.259 3.970 1.00 0.00 H new ATOM 0 HD1 PHE B 18 6.249 2.292 1.515 1.00 0.00 H new ATOM 0 HD2 PHE B 18 4.729 2.139 5.537 1.00 0.00 H new ATOM 0 HE1 PHE B 18 8.225 0.965 2.209 1.00 0.00 H new ATOM 0 HE2 PHE B 18 6.734 0.871 6.240 1.00 0.00 H new ATOM 0 HZ PHE B 18 8.472 0.248 4.577 1.00 0.00 H new ATOM 260 N TYR B 19 1.586 4.279 1.249 1.00 0.00 N ATOM 261 CA TYR B 19 0.263 4.888 1.217 1.00 0.00 C ATOM 262 C TYR B 19 -0.611 4.084 0.265 1.00 0.00 C ATOM 263 O TYR B 19 -1.695 3.620 0.618 1.00 0.00 O ATOM 264 CB TYR B 19 0.395 6.338 0.735 1.00 0.00 C ATOM 265 CG TYR B 19 -0.870 7.154 0.851 1.00 0.00 C ATOM 266 CD1 TYR B 19 -1.942 6.937 -0.035 1.00 0.00 C ATOM 267 CD2 TYR B 19 -0.981 8.121 1.867 1.00 0.00 C ATOM 268 CE1 TYR B 19 -3.137 7.652 0.125 1.00 0.00 C ATOM 269 CE2 TYR B 19 -2.170 8.846 2.029 1.00 0.00 C ATOM 270 CZ TYR B 19 -3.258 8.602 1.163 1.00 0.00 C ATOM 271 OH TYR B 19 -4.436 9.253 1.335 1.00 0.00 O ATOM 0 H TYR B 19 2.268 4.749 0.654 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.191 4.889 2.208 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.182 6.828 1.308 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.715 6.333 -0.307 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -1.844 6.220 -0.837 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -0.145 8.306 2.526 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -3.965 7.476 -0.546 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -2.253 9.586 2.811 1.00 0.00 H new ATOM 0 HH TYR B 19 -4.360 9.873 2.090 1.00 0.00 H new ATOM 281 N ASN B 20 -0.083 3.868 -0.938 1.00 0.00 N ATOM 282 CA ASN B 20 -0.718 3.141 -2.024 1.00 0.00 C ATOM 283 C ASN B 20 -1.168 1.743 -1.599 1.00 0.00 C ATOM 284 O ASN B 20 -2.265 1.324 -1.946 1.00 0.00 O ATOM 285 CB ASN B 20 0.210 3.081 -3.233 1.00 0.00 C ATOM 286 CG ASN B 20 -0.540 2.497 -4.419 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.537 3.051 -4.874 1.00 0.00 O ATOM 288 ND2 ASN B 20 -0.034 1.427 -4.995 1.00 0.00 N ATOM 0 H ASN B 20 0.843 4.213 -1.189 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.620 3.685 -2.304 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.574 4.079 -3.475 1.00 0.00 H new ATOM 0 HB3 ASN B 20 1.083 2.470 -3.005 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -0.471 1.045 -5.834 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.795 0.980 -4.603 1.00 0.00 H new ATOM 295 N ASP B 21 -0.395 1.055 -0.761 1.00 0.00 N ATOM 296 CA ASP B 21 -0.764 -0.283 -0.300 1.00 0.00 C ATOM 297 C ASP B 21 -1.929 -0.246 0.689 1.00 0.00 C ATOM 298 O ASP B 21 -2.758 -1.159 0.728 1.00 0.00 O ATOM 299 CB ASP B 21 0.441 -0.984 0.324 1.00 0.00 C ATOM 300 CG ASP B 21 0.093 -2.424 0.692 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.331 -3.198 -0.195 1.00 0.00 O ATOM 302 OD2 ASP B 21 0.440 -2.839 1.826 1.00 0.00 O ATOM 0 H ASP B 21 0.489 1.401 -0.388 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.093 -0.848 -1.172 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.277 -0.973 -0.375 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.763 -0.443 1.214 1.00 0.00 H new ATOM 307 N LEU B 22 -2.007 0.803 1.513 1.00 0.00 N ATOM 308 CA LEU B 22 -3.087 0.939 2.485 1.00 0.00 C ATOM 309 C LEU B 22 -4.379 1.243 1.743 1.00 0.00 C ATOM 310 O LEU B 22 -5.405 0.618 2.025 1.00 0.00 O ATOM 311 CB LEU B 22 -2.750 1.996 3.547 1.00 0.00 C ATOM 312 CG LEU B 22 -1.661 1.496 4.513 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.225 2.610 5.462 1.00 0.00 C ATOM 314 CD2 LEU B 22 -2.143 0.283 5.318 1.00 0.00 C ATOM 0 H LEU B 22 -1.333 1.569 1.524 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.216 0.004 3.029 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.413 2.910 3.058 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.649 2.248 4.109 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.806 1.190 3.910 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.455 2.234 6.135 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.826 3.444 4.885 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -2.082 2.948 6.044 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.351 -0.046 5.991 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -3.022 0.559 5.900 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.399 -0.528 4.636 1.00 0.00 H new ATOM 326 N GLN B 23 -4.338 2.136 0.746 1.00 0.00 N ATOM 327 CA GLN B 23 -5.555 2.413 -0.013 1.00 0.00 C ATOM 328 C GLN B 23 -5.923 1.175 -0.851 1.00 0.00 C ATOM 329 O GLN B 23 -7.039 1.116 -1.356 1.00 0.00 O ATOM 330 CB GLN B 23 -5.462 3.679 -0.885 1.00 0.00 C ATOM 331 CG GLN B 23 -4.349 3.599 -1.929 1.00 0.00 C ATOM 332 CD GLN B 23 -4.577 4.494 -3.134 1.00 0.00 C ATOM 333 OE1 GLN B 23 -4.247 5.677 -3.129 1.00 0.00 O ATOM 334 NE2 GLN B 23 -5.168 3.972 -4.193 1.00 0.00 N ATOM 0 H GLN B 23 -3.510 2.658 0.457 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.349 2.621 0.704 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -6.415 3.838 -1.389 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -5.291 4.544 -0.244 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -3.403 3.870 -1.460 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -4.253 2.567 -2.267 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -5.440 2.989 -4.192 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -5.352 4.552 -5.012 1.00 0.00 H new ATOM 343 N GLN B 24 -4.996 0.236 -1.097 1.00 0.00 N ATOM 344 CA GLN B 24 -5.248 -0.982 -1.857 1.00 0.00 C ATOM 345 C GLN B 24 -6.188 -1.853 -1.043 1.00 0.00 C ATOM 346 O GLN B 24 -7.277 -2.180 -1.506 1.00 0.00 O ATOM 347 CB GLN B 24 -3.934 -1.708 -2.193 1.00 0.00 C ATOM 348 CG GLN B 24 -4.066 -2.610 -3.420 1.00 0.00 C ATOM 349 CD GLN B 24 -4.041 -1.803 -4.714 1.00 0.00 C ATOM 350 OE1 GLN B 24 -4.982 -1.072 -5.027 1.00 0.00 O ATOM 351 NE2 GLN B 24 -3.018 -1.961 -5.533 1.00 0.00 N ATOM 0 H GLN B 24 -4.035 0.311 -0.764 1.00 0.00 H new ATOM 0 HA GLN B 24 -5.713 -0.743 -2.813 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.150 -0.972 -2.369 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.623 -2.307 -1.337 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -3.253 -3.336 -3.428 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -4.997 -3.174 -3.360 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -2.242 -2.568 -5.268 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -3.004 -1.477 -6.430 1.00 0.00 H new ATOM 360 N TYR B 25 -5.822 -2.106 0.212 1.00 0.00 N ATOM 361 CA TYR B 25 -6.605 -2.897 1.150 1.00 0.00 C ATOM 362 C TYR B 25 -8.007 -2.302 1.240 1.00 0.00 C ATOM 363 O TYR B 25 -8.994 -2.989 0.983 1.00 0.00 O ATOM 364 CB TYR B 25 -5.870 -2.888 2.494 1.00 0.00 C ATOM 365 CG TYR B 25 -6.462 -3.748 3.593 1.00 0.00 C ATOM 366 CD1 TYR B 25 -6.225 -5.135 3.599 1.00 0.00 C ATOM 367 CD2 TYR B 25 -7.129 -3.148 4.679 1.00 0.00 C ATOM 368 CE1 TYR B 25 -6.600 -5.914 4.705 1.00 0.00 C ATOM 369 CE2 TYR B 25 -7.508 -3.921 5.789 1.00 0.00 C ATOM 370 CZ TYR B 25 -7.216 -5.302 5.819 1.00 0.00 C ATOM 371 OH TYR B 25 -7.476 -6.046 6.931 1.00 0.00 O ATOM 0 H TYR B 25 -4.951 -1.757 0.611 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.714 -3.933 0.828 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.843 -3.211 2.324 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.826 -1.859 2.852 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -5.752 -5.603 2.748 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -7.350 -2.091 4.658 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -6.418 -6.979 4.704 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -8.022 -3.459 6.619 1.00 0.00 H new ATOM 0 HH TYR B 25 -7.900 -5.482 7.610 1.00 0.00 H new ATOM 381 N LEU B 26 -8.112 -0.982 1.409 1.00 0.00 N ATOM 382 CA LEU B 26 -9.405 -0.307 1.510 1.00 0.00 C ATOM 383 C LEU B 26 -10.240 -0.338 0.230 1.00 0.00 C ATOM 384 O LEU B 26 -11.454 -0.101 0.275 1.00 0.00 O ATOM 385 CB LEU B 26 -9.206 1.124 2.034 1.00 0.00 C ATOM 386 CG LEU B 26 -8.628 1.145 3.463 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.240 2.570 3.854 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.630 0.591 4.481 1.00 0.00 C ATOM 0 H LEU B 26 -7.309 -0.356 1.479 1.00 0.00 H new ATOM 0 HA LEU B 26 -9.997 -0.876 2.226 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.536 1.664 1.365 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.161 1.650 2.022 1.00 0.00 H new ATOM 0 HG LEU B 26 -7.743 0.508 3.470 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.833 2.572 4.865 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.488 2.946 3.160 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.121 3.210 3.816 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.190 0.620 5.478 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.536 1.197 4.466 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -9.878 -0.439 4.224 1.00 0.00 H new ATOM 400 N ASN B 27 -9.630 -0.701 -0.890 1.00 0.00 N ATOM 401 CA ASN B 27 -10.257 -0.797 -2.196 1.00 0.00 C ATOM 402 C ASN B 27 -10.577 -2.225 -2.605 1.00 0.00 C ATOM 403 O ASN B 27 -11.318 -2.426 -3.567 1.00 0.00 O ATOM 404 CB ASN B 27 -9.394 -0.115 -3.264 1.00 0.00 C ATOM 405 CG ASN B 27 -9.948 1.233 -3.713 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.147 1.378 -3.967 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.082 2.215 -3.911 1.00 0.00 N ATOM 0 H ASN B 27 -8.640 -0.947 -0.911 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.211 -0.275 -2.115 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.387 0.026 -2.872 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -9.311 -0.773 -4.129 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -9.402 3.111 -4.280 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.095 2.076 -3.695 1.00 0.00 H new ATOM 414 N VAL B 28 -10.178 -3.210 -1.809 1.00 0.00 N ATOM 415 CA VAL B 28 -10.448 -4.617 -2.072 1.00 0.00 C ATOM 416 C VAL B 28 -11.210 -5.224 -0.899 1.00 0.00 C ATOM 417 O VAL B 28 -11.944 -6.202 -1.062 1.00 0.00 O ATOM 418 CB VAL B 28 -9.133 -5.358 -2.408 1.00 0.00 C ATOM 419 CG1 VAL B 28 -9.394 -6.820 -2.806 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.370 -4.687 -3.562 1.00 0.00 C ATOM 0 H VAL B 28 -9.650 -3.051 -0.951 1.00 0.00 H new ATOM 0 HA VAL B 28 -11.089 -4.723 -2.947 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.532 -5.318 -1.499 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -8.447 -7.309 -3.035 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.881 -7.340 -1.981 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -10.039 -6.848 -3.684 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.453 -5.241 -3.763 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.994 -4.681 -4.456 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -8.121 -3.662 -3.286 1.00 0.00 H new ATOM 430 N VAL B 29 -11.217 -4.542 0.243 1.00 0.00 N ATOM 431 CA VAL B 29 -11.893 -5.016 1.436 1.00 0.00 C ATOM 432 C VAL B 29 -13.266 -4.373 1.486 1.00 0.00 C ATOM 433 O VAL B 29 -14.285 -5.033 1.269 1.00 0.00 O ATOM 434 CB VAL B 29 -11.013 -4.778 2.686 1.00 0.00 C ATOM 435 CG1 VAL B 29 -11.757 -5.082 3.997 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.775 -5.683 2.629 1.00 0.00 C ATOM 0 H VAL B 29 -10.751 -3.643 0.362 1.00 0.00 H new ATOM 0 HA VAL B 29 -12.048 -6.095 1.414 1.00 0.00 H new ATOM 0 HB VAL B 29 -10.738 -3.723 2.678 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.094 -4.899 4.843 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.633 -4.438 4.076 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.072 -6.125 4.003 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.158 -5.512 3.511 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -10.088 -6.727 2.602 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.198 -5.454 1.733 1.00 0.00 H new ATOM 446 N THR B 30 -13.286 -3.054 1.603 1.00 0.00 N ATOM 447 CA THR B 30 -14.509 -2.284 1.712 1.00 0.00 C ATOM 448 C THR B 30 -15.196 -1.987 0.390 1.00 0.00 C ATOM 449 O THR B 30 -16.425 -1.935 0.364 1.00 0.00 O ATOM 450 CB THR B 30 -14.252 -1.019 2.543 1.00 0.00 C ATOM 451 OG1 THR B 30 -12.890 -0.614 2.522 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.592 -1.284 4.012 1.00 0.00 C ATOM 0 H THR B 30 -12.441 -2.484 1.625 1.00 0.00 H new ATOM 0 HA THR B 30 -15.230 -2.914 2.233 1.00 0.00 H new ATOM 0 HB THR B 30 -14.874 -0.240 2.102 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.608 -0.463 1.596 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.408 -0.383 4.596 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.642 -1.564 4.098 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.969 -2.095 4.389 1.00 0.00 H new ATOM 460 N ARG B 31 -14.482 -1.898 -0.734 1.00 0.00 N ATOM 461 CA ARG B 31 -15.180 -1.625 -1.996 1.00 0.00 C ATOM 462 C ARG B 31 -16.097 -2.784 -2.386 1.00 0.00 C ATOM 463 O ARG B 31 -17.149 -2.571 -2.982 1.00 0.00 O ATOM 464 CB ARG B 31 -14.161 -1.381 -3.111 1.00 0.00 C ATOM 465 CG ARG B 31 -14.732 -0.750 -4.389 1.00 0.00 C ATOM 466 CD ARG B 31 -13.690 -0.896 -5.504 1.00 0.00 C ATOM 467 NE ARG B 31 -14.004 -0.075 -6.679 1.00 0.00 N ATOM 468 CZ ARG B 31 -13.157 0.157 -7.688 1.00 0.00 C ATOM 469 NH1 ARG B 31 -12.056 -0.580 -7.841 1.00 0.00 N ATOM 470 NH2 ARG B 31 -13.415 1.143 -8.536 1.00 0.00 N ATOM 0 H ARG B 31 -13.470 -2.005 -0.801 1.00 0.00 H new ATOM 0 HA ARG B 31 -15.794 -0.735 -1.855 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.373 -0.734 -2.726 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.695 -2.332 -3.371 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -15.663 -1.242 -4.672 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -14.965 0.302 -4.222 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -12.710 -0.614 -5.120 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -13.627 -1.942 -5.803 1.00 0.00 H new ATOM 0 HE ARG B 31 -14.931 0.347 -6.730 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -11.851 -1.332 -7.184 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -11.419 -0.391 -8.615 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -14.251 1.714 -8.415 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -12.777 1.330 -9.310 1.00 0.00 H new ATOM 484 N HIS B 32 -15.758 -3.978 -1.906 1.00 0.00 N ATOM 485 CA HIS B 32 -16.473 -5.218 -2.175 1.00 0.00 C ATOM 486 C HIS B 32 -17.431 -5.645 -1.053 1.00 0.00 C ATOM 487 O HIS B 32 -18.133 -6.639 -1.227 1.00 0.00 O ATOM 488 CB HIS B 32 -15.433 -6.322 -2.455 1.00 0.00 C ATOM 489 CG HIS B 32 -15.879 -7.313 -3.499 1.00 0.00 C ATOM 490 ND1 HIS B 32 -17.102 -7.942 -3.554 1.00 0.00 N ATOM 491 CD2 HIS B 32 -15.165 -7.694 -4.602 1.00 0.00 C ATOM 492 CE1 HIS B 32 -17.134 -8.670 -4.681 1.00 0.00 C ATOM 493 NE2 HIS B 32 -15.982 -8.535 -5.363 1.00 0.00 N ATOM 0 H HIS B 32 -14.950 -4.111 -1.298 1.00 0.00 H new ATOM 0 HA HIS B 32 -17.113 -5.050 -3.042 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -14.501 -5.859 -2.779 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -15.220 -6.854 -1.528 1.00 0.00 H new ATOM 0 HD1 HIS B 32 -17.849 -7.868 -2.863 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -14.154 -7.399 -4.841 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -17.968 -9.279 -4.997 1.00 0.00 H new ATOM 501 N ARG B 33 -17.467 -4.951 0.096 1.00 0.00 N ATOM 502 CA ARG B 33 -18.356 -5.318 1.211 1.00 0.00 C ATOM 503 C ARG B 33 -19.081 -4.125 1.843 1.00 0.00 C ATOM 504 O ARG B 33 -19.964 -4.312 2.679 1.00 0.00 O ATOM 505 CB ARG B 33 -17.583 -6.191 2.219 1.00 0.00 C ATOM 506 CG ARG B 33 -18.508 -6.851 3.256 1.00 0.00 C ATOM 507 CD ARG B 33 -17.815 -7.972 4.031 1.00 0.00 C ATOM 508 NE ARG B 33 -18.642 -8.429 5.157 1.00 0.00 N ATOM 509 CZ ARG B 33 -18.607 -7.953 6.407 1.00 0.00 C ATOM 510 NH1 ARG B 33 -17.725 -7.020 6.759 1.00 0.00 N ATOM 511 NH2 ARG B 33 -19.456 -8.419 7.314 1.00 0.00 N ATOM 0 H ARG B 33 -16.889 -4.130 0.278 1.00 0.00 H new ATOM 0 HA ARG B 33 -19.175 -5.916 0.810 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -17.036 -6.965 1.680 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -16.844 -5.578 2.734 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -18.861 -6.094 3.956 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -19.386 -7.252 2.751 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -17.612 -8.809 3.362 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -16.853 -7.620 4.402 1.00 0.00 H new ATOM 0 HE ARG B 33 -19.305 -9.180 4.967 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -17.064 -6.658 6.072 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -17.711 -6.667 7.716 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -20.133 -9.138 7.057 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -19.432 -8.058 8.268 1.00 0.00 H new ATOM 525 N TYR B 34 -18.719 -2.891 1.508 1.00 0.00 N ATOM 526 CA TYR B 34 -19.341 -1.680 2.015 1.00 0.00 C ATOM 527 C TYR B 34 -19.941 -0.976 0.808 1.00 0.00 C ATOM 528 O TYR B 34 -21.160 -0.911 0.672 1.00 0.00 O ATOM 529 CB TYR B 34 -18.331 -0.828 2.793 1.00 0.00 C ATOM 530 CG TYR B 34 -18.985 0.247 3.635 1.00 0.00 C ATOM 531 CD1 TYR B 34 -19.438 1.435 3.036 1.00 0.00 C ATOM 532 CD2 TYR B 34 -19.171 0.049 5.016 1.00 0.00 C ATOM 533 CE1 TYR B 34 -20.075 2.418 3.813 1.00 0.00 C ATOM 534 CE2 TYR B 34 -19.789 1.037 5.803 1.00 0.00 C ATOM 535 CZ TYR B 34 -20.249 2.229 5.201 1.00 0.00 C ATOM 536 OH TYR B 34 -20.840 3.202 5.940 1.00 0.00 O ATOM 0 H TYR B 34 -17.959 -2.704 0.854 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.129 -1.891 2.738 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -17.739 -1.476 3.438 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -17.641 -0.361 2.090 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -19.296 1.593 1.977 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -18.836 -0.869 5.475 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -20.433 3.323 3.345 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -19.912 0.885 6.865 1.00 0.00 H new ATOM 0 HH TYR B 34 -20.886 2.919 6.877 1.00 0.00 H new