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 Set 1.1: B 23 GLN : amide:sc= 0.0197 K(o=1,f=-4.5!) USER MOD Set 1.2: B 27 ASN : amide:sc= 0.983 K(o=1,f=-3.7!) 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) USER MOD Single : B 24 GLN : amide:sc= -0.0135 X(o=-0.013,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 THR OG1 : rot 102:sc= 1.33 USER MOD Single : B 32 HIS : no HE2:sc= 0.128 K(o=0.13,f=-0.49) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 9.655 10.616 -0.028 1.00 0.00 N ATOM 136 CA VAL B 12 8.245 10.667 -0.402 1.00 0.00 C ATOM 137 C VAL B 12 7.912 9.523 -1.361 1.00 0.00 C ATOM 138 O VAL B 12 6.791 9.028 -1.340 1.00 0.00 O ATOM 139 CB VAL B 12 7.883 12.064 -0.947 1.00 0.00 C ATOM 140 CG1 VAL B 12 6.376 12.195 -1.170 1.00 0.00 C ATOM 141 CG2 VAL B 12 8.315 13.197 0.007 1.00 0.00 C ATOM 0 HA VAL B 12 7.620 10.518 0.479 1.00 0.00 H new ATOM 0 HB VAL B 12 8.421 12.162 -1.890 1.00 0.00 H new ATOM 0 HG11 VAL B 12 6.150 13.190 -1.554 1.00 0.00 H new ATOM 0 HG12 VAL B 12 6.048 11.445 -1.890 1.00 0.00 H new ATOM 0 HG13 VAL B 12 5.854 12.044 -0.225 1.00 0.00 H new ATOM 0 HG21 VAL B 12 8.038 14.160 -0.422 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.818 13.072 0.969 1.00 0.00 H new ATOM 0 HG23 VAL B 12 9.395 13.161 0.149 1.00 0.00 H new ATOM 151 N GLU B 13 8.875 9.013 -2.136 1.00 0.00 N ATOM 152 CA GLU B 13 8.615 7.906 -3.057 1.00 0.00 C ATOM 153 C GLU B 13 8.209 6.657 -2.259 1.00 0.00 C ATOM 154 O GLU B 13 7.287 5.943 -2.650 1.00 0.00 O ATOM 155 CB GLU B 13 9.828 7.701 -3.979 1.00 0.00 C ATOM 156 CG GLU B 13 11.052 7.015 -3.333 1.00 0.00 C ATOM 157 CD GLU B 13 10.996 5.483 -3.411 1.00 0.00 C ATOM 158 OE1 GLU B 13 10.744 4.970 -4.523 1.00 0.00 O ATOM 159 OE2 GLU B 13 11.413 4.792 -2.455 1.00 0.00 O ATOM 0 H GLU B 13 9.838 9.349 -2.143 1.00 0.00 H new ATOM 0 HA GLU B 13 7.775 8.133 -3.713 1.00 0.00 H new ATOM 0 HB2 GLU B 13 9.513 7.107 -4.837 1.00 0.00 H new ATOM 0 HB3 GLU B 13 10.139 8.673 -4.361 1.00 0.00 H new ATOM 0 HG2 GLU B 13 11.959 7.365 -3.826 1.00 0.00 H new ATOM 0 HG3 GLU B 13 11.121 7.317 -2.288 1.00 0.00 H new ATOM 166 N ASP B 14 8.812 6.500 -1.076 1.00 0.00 N ATOM 167 CA ASP B 14 8.587 5.420 -0.120 1.00 0.00 C ATOM 168 C ASP B 14 7.163 5.506 0.418 1.00 0.00 C ATOM 169 O ASP B 14 6.446 4.511 0.514 1.00 0.00 O ATOM 170 CB ASP B 14 9.593 5.580 1.029 1.00 0.00 C ATOM 171 CG ASP B 14 9.470 4.515 2.124 1.00 0.00 C ATOM 172 OD1 ASP B 14 9.133 3.346 1.825 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.140 4.705 3.167 1.00 0.00 O ATOM 0 H ASP B 14 9.511 7.165 -0.744 1.00 0.00 H new ATOM 0 HA ASP B 14 8.721 4.451 -0.600 1.00 0.00 H new ATOM 0 HB2 ASP B 14 10.603 5.549 0.620 1.00 0.00 H new ATOM 0 HB3 ASP B 14 9.461 6.564 1.478 1.00 0.00 H new ATOM 178 N LEU B 15 6.755 6.738 0.722 1.00 0.00 N ATOM 179 CA LEU B 15 5.454 7.100 1.232 1.00 0.00 C ATOM 180 C LEU B 15 4.397 6.643 0.233 1.00 0.00 C ATOM 181 O LEU B 15 3.467 5.946 0.615 1.00 0.00 O ATOM 182 CB LEU B 15 5.436 8.625 1.436 1.00 0.00 C ATOM 183 CG LEU B 15 4.573 9.131 2.590 1.00 0.00 C ATOM 184 CD1 LEU B 15 3.121 8.642 2.535 1.00 0.00 C ATOM 185 CD2 LEU B 15 5.233 8.844 3.941 1.00 0.00 C ATOM 0 H LEU B 15 7.365 7.547 0.609 1.00 0.00 H new ATOM 0 HA LEU B 15 5.240 6.620 2.187 1.00 0.00 H new ATOM 0 HB2 LEU B 15 6.460 8.963 1.597 1.00 0.00 H new ATOM 0 HB3 LEU B 15 5.088 9.092 0.515 1.00 0.00 H new ATOM 0 HG LEU B 15 4.510 10.213 2.472 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.570 9.042 3.386 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.657 8.983 1.610 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.102 7.553 2.570 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.596 9.215 4.743 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.373 7.769 4.057 1.00 0.00 H new ATOM 0 HD23 LEU B 15 6.201 9.343 3.986 1.00 0.00 H new ATOM 197 N ILE B 16 4.569 6.934 -1.063 1.00 0.00 N ATOM 198 CA ILE B 16 3.602 6.525 -2.082 1.00 0.00 C ATOM 199 C ILE B 16 3.451 4.995 -2.112 1.00 0.00 C ATOM 200 O ILE B 16 2.415 4.516 -2.568 1.00 0.00 O ATOM 201 CB ILE B 16 3.935 7.137 -3.469 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.062 8.679 -3.452 1.00 0.00 C ATOM 203 CG2 ILE B 16 2.896 6.766 -4.549 1.00 0.00 C ATOM 204 CD1 ILE B 16 2.856 9.444 -2.888 1.00 0.00 C ATOM 0 H ILE B 16 5.369 7.451 -1.427 1.00 0.00 H new ATOM 0 HA ILE B 16 2.626 6.928 -1.810 1.00 0.00 H new ATOM 0 HB ILE B 16 4.903 6.702 -3.716 1.00 0.00 H new ATOM 0 HG12 ILE B 16 4.943 8.945 -2.868 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.241 9.021 -4.471 1.00 0.00 H new ATOM 0 HG21 ILE B 16 3.179 7.221 -5.498 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.860 5.683 -4.662 1.00 0.00 H new ATOM 0 HG23 ILE B 16 1.914 7.132 -4.250 1.00 0.00 H new ATOM 0 HD11 ILE B 16 3.055 10.515 -2.925 1.00 0.00 H new ATOM 0 HD12 ILE B 16 1.971 9.219 -3.484 1.00 0.00 H new ATOM 0 HD13 ILE B 16 2.684 9.142 -1.855 1.00 0.00 H new ATOM 216 N ARG B 17 4.435 4.190 -1.697 1.00 0.00 N ATOM 217 CA ARG B 17 4.278 2.732 -1.708 1.00 0.00 C ATOM 218 C ARG B 17 3.410 2.308 -0.546 1.00 0.00 C ATOM 219 O ARG B 17 2.390 1.652 -0.753 1.00 0.00 O ATOM 220 CB ARG B 17 5.637 2.007 -1.635 1.00 0.00 C ATOM 221 CG ARG B 17 6.589 2.322 -2.792 1.00 0.00 C ATOM 222 CD ARG B 17 6.164 1.617 -4.081 1.00 0.00 C ATOM 223 NE ARG B 17 7.051 1.987 -5.193 1.00 0.00 N ATOM 224 CZ ARG B 17 6.686 2.190 -6.461 1.00 0.00 C ATOM 225 NH1 ARG B 17 5.447 1.940 -6.879 1.00 0.00 N ATOM 226 NH2 ARG B 17 7.582 2.683 -7.297 1.00 0.00 N ATOM 0 H ARG B 17 5.338 4.518 -1.353 1.00 0.00 H new ATOM 0 HA ARG B 17 3.805 2.454 -2.650 1.00 0.00 H new ATOM 0 HB2 ARG B 17 6.125 2.272 -0.697 1.00 0.00 H new ATOM 0 HB3 ARG B 17 5.460 0.932 -1.610 1.00 0.00 H new ATOM 0 HG2 ARG B 17 6.616 3.399 -2.958 1.00 0.00 H new ATOM 0 HG3 ARG B 17 7.600 2.015 -2.525 1.00 0.00 H new ATOM 0 HD2 ARG B 17 6.187 0.537 -3.935 1.00 0.00 H new ATOM 0 HD3 ARG B 17 5.136 1.884 -4.325 1.00 0.00 H new ATOM 0 HE ARG B 17 8.041 2.100 -4.975 1.00 0.00 H new ATOM 0 HH11 ARG B 17 4.750 1.584 -6.225 1.00 0.00 H new ATOM 0 HH12 ARG B 17 5.195 2.104 -7.854 1.00 0.00 H new ATOM 0 HH21 ARG B 17 8.523 2.898 -6.968 1.00 0.00 H new ATOM 0 HH22 ARG B 17 7.333 2.849 -8.272 1.00 0.00 H new ATOM 240 N PHE B 18 3.787 2.712 0.660 1.00 0.00 N ATOM 241 CA PHE B 18 3.042 2.379 1.858 1.00 0.00 C ATOM 242 C PHE B 18 1.623 2.950 1.783 1.00 0.00 C ATOM 243 O PHE B 18 0.681 2.342 2.286 1.00 0.00 O ATOM 244 CB PHE B 18 3.811 2.964 3.042 1.00 0.00 C ATOM 245 CG PHE B 18 3.463 2.367 4.386 1.00 0.00 C ATOM 246 CD1 PHE B 18 4.064 1.160 4.784 1.00 0.00 C ATOM 247 CD2 PHE B 18 2.597 3.040 5.266 1.00 0.00 C ATOM 248 CE1 PHE B 18 3.815 0.641 6.064 1.00 0.00 C ATOM 249 CE2 PHE B 18 2.365 2.526 6.553 1.00 0.00 C ATOM 250 CZ PHE B 18 2.974 1.326 6.956 1.00 0.00 C ATOM 0 H PHE B 18 4.618 3.279 0.831 1.00 0.00 H new ATOM 0 HA PHE B 18 2.943 1.299 1.968 1.00 0.00 H new ATOM 0 HB2 PHE B 18 4.878 2.828 2.866 1.00 0.00 H new ATOM 0 HB3 PHE B 18 3.628 4.038 3.080 1.00 0.00 H new ATOM 0 HD1 PHE B 18 4.717 0.632 4.105 1.00 0.00 H new ATOM 0 HD2 PHE B 18 2.110 3.952 4.953 1.00 0.00 H new ATOM 0 HE1 PHE B 18 4.273 -0.290 6.365 1.00 0.00 H new ATOM 0 HE2 PHE B 18 1.716 3.055 7.235 1.00 0.00 H new ATOM 0 HZ PHE B 18 2.796 0.933 7.946 1.00 0.00 H new ATOM 260 N TYR B 19 1.456 4.090 1.104 1.00 0.00 N ATOM 261 CA TYR B 19 0.164 4.751 0.965 1.00 0.00 C ATOM 262 C TYR B 19 -0.684 3.936 0.015 1.00 0.00 C ATOM 263 O TYR B 19 -1.836 3.614 0.304 1.00 0.00 O ATOM 264 CB TYR B 19 0.308 6.186 0.431 1.00 0.00 C ATOM 265 CG TYR B 19 -0.933 7.032 0.648 1.00 0.00 C ATOM 266 CD1 TYR B 19 -2.159 6.714 0.026 1.00 0.00 C ATOM 267 CD2 TYR B 19 -0.871 8.116 1.542 1.00 0.00 C ATOM 268 CE1 TYR B 19 -3.329 7.407 0.373 1.00 0.00 C ATOM 269 CE2 TYR B 19 -2.024 8.855 1.842 1.00 0.00 C ATOM 270 CZ TYR B 19 -3.267 8.473 1.294 1.00 0.00 C ATOM 271 OH TYR B 19 -4.399 9.134 1.636 1.00 0.00 O ATOM 0 H TYR B 19 2.219 4.578 0.635 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.304 4.817 1.947 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.156 6.665 0.920 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.533 6.149 -0.635 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -2.197 5.934 -0.720 1.00 0.00 H new ATOM 0 HD2 TYR B 19 0.071 8.381 2.000 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -4.275 7.124 -0.065 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -1.961 9.715 2.492 1.00 0.00 H new ATOM 0 HH TYR B 19 -4.184 9.840 2.281 1.00 0.00 H new ATOM 281 N ASN B 20 -0.115 3.655 -1.157 1.00 0.00 N ATOM 282 CA ASN B 20 -0.766 2.888 -2.199 1.00 0.00 C ATOM 283 C ASN B 20 -1.243 1.554 -1.647 1.00 0.00 C ATOM 284 O ASN B 20 -2.348 1.146 -1.980 1.00 0.00 O ATOM 285 CB ASN B 20 0.186 2.700 -3.371 1.00 0.00 C ATOM 286 CG ASN B 20 -0.465 1.994 -4.535 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.030 2.651 -5.404 1.00 0.00 O ATOM 288 ND2 ASN B 20 -0.239 0.710 -4.693 1.00 0.00 N ATOM 0 H ASN B 20 0.825 3.962 -1.405 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.641 3.430 -2.558 1.00 0.00 H new ATOM 0 HB2 ASN B 20 0.551 3.673 -3.698 1.00 0.00 H new ATOM 0 HB3 ASN B 20 1.054 2.128 -3.042 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -0.535 0.242 -5.550 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.232 0.181 -3.959 1.00 0.00 H new ATOM 295 N ASP B 21 -0.462 0.916 -0.776 1.00 0.00 N ATOM 296 CA ASP B 21 -0.814 -0.357 -0.161 1.00 0.00 C ATOM 297 C ASP B 21 -1.968 -0.174 0.824 1.00 0.00 C ATOM 298 O ASP B 21 -2.989 -0.846 0.690 1.00 0.00 O ATOM 299 CB ASP B 21 0.414 -0.967 0.523 1.00 0.00 C ATOM 300 CG ASP B 21 0.143 -2.381 1.037 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.704 -3.071 0.429 1.00 0.00 O ATOM 302 OD2 ASP B 21 1.061 -2.921 1.692 1.00 0.00 O ATOM 0 H ASP B 21 0.444 1.276 -0.476 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.148 -1.047 -0.936 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.246 -0.991 -0.181 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.718 -0.332 1.355 1.00 0.00 H new ATOM 307 N LEU B 22 -1.867 0.815 1.722 1.00 0.00 N ATOM 308 CA LEU B 22 -2.897 1.122 2.715 1.00 0.00 C ATOM 309 C LEU B 22 -4.237 1.368 2.021 1.00 0.00 C ATOM 310 O LEU B 22 -5.253 0.789 2.405 1.00 0.00 O ATOM 311 CB LEU B 22 -2.513 2.371 3.534 1.00 0.00 C ATOM 312 CG LEU B 22 -1.517 2.126 4.681 1.00 0.00 C ATOM 313 CD1 LEU B 22 -0.945 3.464 5.157 1.00 0.00 C ATOM 314 CD2 LEU B 22 -2.186 1.457 5.884 1.00 0.00 C ATOM 0 H LEU B 22 -1.056 1.431 1.777 1.00 0.00 H new ATOM 0 HA LEU B 22 -2.983 0.269 3.389 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.087 3.112 2.857 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.422 2.805 3.951 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.736 1.471 4.295 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.240 3.290 5.969 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.432 3.955 4.330 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.756 4.101 5.511 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.448 1.302 6.671 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.986 2.096 6.257 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.601 0.496 5.581 1.00 0.00 H new ATOM 326 N GLN B 23 -4.263 2.235 1.002 1.00 0.00 N ATOM 327 CA GLN B 23 -5.509 2.514 0.299 1.00 0.00 C ATOM 328 C GLN B 23 -5.960 1.307 -0.524 1.00 0.00 C ATOM 329 O GLN B 23 -7.159 1.155 -0.733 1.00 0.00 O ATOM 330 CB GLN B 23 -5.441 3.815 -0.516 1.00 0.00 C ATOM 331 CG GLN B 23 -4.578 3.775 -1.782 1.00 0.00 C ATOM 332 CD GLN B 23 -5.211 3.029 -2.963 1.00 0.00 C ATOM 333 OE1 GLN B 23 -6.355 3.278 -3.353 1.00 0.00 O ATOM 334 NE2 GLN B 23 -4.461 2.142 -3.589 1.00 0.00 N ATOM 0 H GLN B 23 -3.450 2.744 0.655 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.281 2.686 1.049 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -6.455 4.094 -0.801 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -5.063 4.606 0.132 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -4.360 4.798 -2.090 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.625 3.305 -1.541 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -3.517 1.946 -3.256 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -4.825 1.652 -4.406 1.00 0.00 H new ATOM 343 N GLN B 24 -5.050 0.449 -1.007 1.00 0.00 N ATOM 344 CA GLN B 24 -5.442 -0.725 -1.784 1.00 0.00 C ATOM 345 C GLN B 24 -6.214 -1.660 -0.864 1.00 0.00 C ATOM 346 O GLN B 24 -7.280 -2.151 -1.238 1.00 0.00 O ATOM 347 CB GLN B 24 -4.246 -1.392 -2.467 1.00 0.00 C ATOM 348 CG GLN B 24 -4.684 -2.369 -3.567 1.00 0.00 C ATOM 349 CD GLN B 24 -3.524 -2.727 -4.493 1.00 0.00 C ATOM 350 OE1 GLN B 24 -3.147 -3.887 -4.625 1.00 0.00 O ATOM 351 NE2 GLN B 24 -2.971 -1.771 -5.216 1.00 0.00 N ATOM 0 H GLN B 24 -4.044 0.549 -0.872 1.00 0.00 H new ATOM 0 HA GLN B 24 -6.091 -0.430 -2.609 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.601 -0.626 -2.898 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.654 -1.925 -1.723 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -5.081 -3.276 -3.112 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -5.492 -1.925 -4.149 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -3.282 -0.806 -5.109 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -2.233 -1.998 -5.882 1.00 0.00 H new ATOM 360 N TYR B 25 -5.782 -1.759 0.392 1.00 0.00 N ATOM 361 CA TYR B 25 -6.452 -2.575 1.390 1.00 0.00 C ATOM 362 C TYR B 25 -7.845 -1.996 1.670 1.00 0.00 C ATOM 363 O TYR B 25 -8.742 -2.722 2.094 1.00 0.00 O ATOM 364 CB TYR B 25 -5.605 -2.660 2.664 1.00 0.00 C ATOM 365 CG TYR B 25 -6.037 -3.799 3.564 1.00 0.00 C ATOM 366 CD1 TYR B 25 -5.893 -5.122 3.108 1.00 0.00 C ATOM 367 CD2 TYR B 25 -6.580 -3.551 4.838 1.00 0.00 C ATOM 368 CE1 TYR B 25 -6.340 -6.194 3.895 1.00 0.00 C ATOM 369 CE2 TYR B 25 -7.034 -4.623 5.628 1.00 0.00 C ATOM 370 CZ TYR B 25 -6.937 -5.949 5.151 1.00 0.00 C ATOM 371 OH TYR B 25 -7.439 -6.972 5.891 1.00 0.00 O ATOM 0 H TYR B 25 -4.956 -1.273 0.742 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.574 -3.591 1.014 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.557 -2.790 2.393 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.678 -1.720 3.210 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -5.436 -5.313 2.148 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -6.648 -2.539 5.209 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -6.227 -7.208 3.540 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -7.458 -4.431 6.603 1.00 0.00 H new ATOM 0 HH TYR B 25 -7.811 -6.620 6.727 1.00 0.00 H new ATOM 381 N LEU B 26 -8.081 -0.713 1.380 1.00 0.00 N ATOM 382 CA LEU B 26 -9.371 -0.064 1.567 1.00 0.00 C ATOM 383 C LEU B 26 -10.178 -0.044 0.275 1.00 0.00 C ATOM 384 O LEU B 26 -11.381 0.215 0.321 1.00 0.00 O ATOM 385 CB LEU B 26 -9.206 1.367 2.101 1.00 0.00 C ATOM 386 CG LEU B 26 -8.592 1.449 3.507 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.287 2.911 3.832 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.526 0.874 4.580 1.00 0.00 C ATOM 0 H LEU B 26 -7.366 -0.091 1.003 1.00 0.00 H new ATOM 0 HA LEU B 26 -9.916 -0.651 2.306 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.579 1.930 1.410 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.182 1.852 2.114 1.00 0.00 H new ATOM 0 HG LEU B 26 -7.679 0.853 3.511 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.851 2.979 4.829 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.583 3.307 3.100 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.209 3.491 3.799 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.050 0.953 5.557 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.462 1.433 4.586 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -9.731 -0.174 4.360 1.00 0.00 H new ATOM 400 N ASN B 27 -9.581 -0.417 -0.849 1.00 0.00 N ATOM 401 CA ASN B 27 -10.228 -0.444 -2.156 1.00 0.00 C ATOM 402 C ASN B 27 -10.580 -1.850 -2.591 1.00 0.00 C ATOM 403 O ASN B 27 -11.567 -2.022 -3.292 1.00 0.00 O ATOM 404 CB ASN B 27 -9.360 0.237 -3.234 1.00 0.00 C ATOM 405 CG ASN B 27 -10.016 1.482 -3.821 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.212 1.507 -4.105 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.258 2.556 -3.970 1.00 0.00 N ATOM 0 H ASN B 27 -8.607 -0.718 -0.879 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.155 0.118 -2.048 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.398 0.509 -2.801 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -9.159 -0.474 -4.035 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -9.664 3.422 -4.325 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.267 2.518 -3.730 1.00 0.00 H new ATOM 414 N VAL B 28 -9.929 -2.868 -2.035 1.00 0.00 N ATOM 415 CA VAL B 28 -10.203 -4.255 -2.404 1.00 0.00 C ATOM 416 C VAL B 28 -11.005 -4.968 -1.322 1.00 0.00 C ATOM 417 O VAL B 28 -11.648 -5.980 -1.602 1.00 0.00 O ATOM 418 CB VAL B 28 -8.878 -4.967 -2.752 1.00 0.00 C ATOM 419 CG1 VAL B 28 -9.109 -6.398 -3.266 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.117 -4.201 -3.846 1.00 0.00 C ATOM 0 H VAL B 28 -9.205 -2.758 -1.325 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.831 -4.279 -3.295 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.300 -5.000 -1.828 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -8.150 -6.860 -3.498 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.617 -6.982 -2.499 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.724 -6.367 -4.165 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.187 -4.721 -4.075 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.731 -4.144 -4.745 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -7.892 -3.194 -3.496 1.00 0.00 H new ATOM 430 N VAL B 29 -11.082 -4.393 -0.123 1.00 0.00 N ATOM 431 CA VAL B 29 -11.809 -5.024 0.977 1.00 0.00 C ATOM 432 C VAL B 29 -13.137 -4.328 1.200 1.00 0.00 C ATOM 433 O VAL B 29 -14.206 -4.931 1.096 1.00 0.00 O ATOM 434 CB VAL B 29 -10.921 -5.083 2.234 1.00 0.00 C ATOM 435 CG1 VAL B 29 -11.641 -5.783 3.393 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.597 -5.807 1.937 1.00 0.00 C ATOM 0 H VAL B 29 -10.653 -3.498 0.111 1.00 0.00 H new ATOM 0 HA VAL B 29 -12.049 -6.056 0.722 1.00 0.00 H new ATOM 0 HB VAL B 29 -10.707 -4.055 2.527 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -10.988 -5.808 4.265 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.552 -5.237 3.638 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -11.896 -6.802 3.101 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -8.987 -5.836 2.840 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -9.805 -6.825 1.607 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.059 -5.274 1.153 1.00 0.00 H new ATOM 446 N THR B 30 -13.098 -3.025 1.440 1.00 0.00 N ATOM 447 CA THR B 30 -14.316 -2.262 1.687 1.00 0.00 C ATOM 448 C THR B 30 -15.207 -2.254 0.440 1.00 0.00 C ATOM 449 O THR B 30 -16.424 -2.231 0.585 1.00 0.00 O ATOM 450 CB THR B 30 -14.022 -0.856 2.231 1.00 0.00 C ATOM 451 OG1 THR B 30 -12.633 -0.673 2.468 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.717 -0.564 3.564 1.00 0.00 C ATOM 0 H THR B 30 -12.240 -2.474 1.469 1.00 0.00 H new ATOM 0 HA THR B 30 -14.876 -2.762 2.478 1.00 0.00 H new ATOM 0 HB THR B 30 -14.397 -0.183 1.460 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.244 -0.143 1.741 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.467 0.445 3.891 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.796 -0.647 3.437 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.383 -1.282 4.313 1.00 0.00 H new ATOM 460 N ARG B 31 -14.663 -2.432 -0.770 1.00 0.00 N ATOM 461 CA ARG B 31 -15.468 -2.477 -1.994 1.00 0.00 C ATOM 462 C ARG B 31 -16.260 -3.789 -2.088 1.00 0.00 C ATOM 463 O ARG B 31 -17.164 -3.897 -2.911 1.00 0.00 O ATOM 464 CB ARG B 31 -14.548 -2.293 -3.210 1.00 0.00 C ATOM 465 CG ARG B 31 -15.236 -1.998 -4.557 1.00 0.00 C ATOM 466 CD ARG B 31 -15.911 -0.622 -4.605 1.00 0.00 C ATOM 467 NE ARG B 31 -14.916 0.456 -4.466 1.00 0.00 N ATOM 468 CZ ARG B 31 -14.929 1.502 -3.635 1.00 0.00 C ATOM 469 NH1 ARG B 31 -15.997 1.779 -2.891 1.00 0.00 N ATOM 470 NH2 ARG B 31 -13.858 2.280 -3.561 1.00 0.00 N ATOM 0 H ARG B 31 -13.662 -2.548 -0.927 1.00 0.00 H new ATOM 0 HA ARG B 31 -16.196 -1.666 -1.973 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.857 -1.478 -2.994 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -13.949 -3.197 -3.324 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -14.497 -2.060 -5.356 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -15.982 -2.768 -4.752 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -16.447 -0.508 -5.547 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -16.649 -0.546 -3.807 1.00 0.00 H new ATOM 0 HE ARG B 31 -14.109 0.395 -5.087 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -16.826 1.188 -2.949 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -15.986 2.582 -2.263 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -13.039 2.076 -4.134 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -13.853 3.082 -2.931 1.00 0.00 H new ATOM 484 N HIS B 32 -15.957 -4.764 -1.229 1.00 0.00 N ATOM 485 CA HIS B 32 -16.598 -6.071 -1.191 1.00 0.00 C ATOM 486 C HIS B 32 -17.458 -6.282 0.061 1.00 0.00 C ATOM 487 O HIS B 32 -18.404 -7.068 -0.003 1.00 0.00 O ATOM 488 CB HIS B 32 -15.511 -7.154 -1.309 1.00 0.00 C ATOM 489 CG HIS B 32 -15.962 -8.360 -2.091 1.00 0.00 C ATOM 490 ND1 HIS B 32 -17.188 -8.978 -2.005 1.00 0.00 N ATOM 491 CD2 HIS B 32 -15.260 -8.969 -3.094 1.00 0.00 C ATOM 492 CE1 HIS B 32 -17.230 -9.930 -2.950 1.00 0.00 C ATOM 493 NE2 HIS B 32 -16.069 -9.981 -3.627 1.00 0.00 N ATOM 0 H HIS B 32 -15.233 -4.657 -0.518 1.00 0.00 H new ATOM 0 HA HIS B 32 -17.288 -6.137 -2.032 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -14.630 -6.726 -1.788 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -15.209 -7.468 -0.310 1.00 0.00 H new ATOM 0 HD1 HIS B 32 -17.931 -8.753 -1.343 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -14.261 -8.715 -3.417 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -18.080 -10.568 -3.141 1.00 0.00 H new ATOM 501 N ARG B 33 -17.220 -5.539 1.156 1.00 0.00 N ATOM 502 CA ARG B 33 -17.990 -5.687 2.402 1.00 0.00 C ATOM 503 C ARG B 33 -18.502 -4.383 3.026 1.00 0.00 C ATOM 504 O ARG B 33 -19.332 -4.457 3.930 1.00 0.00 O ATOM 505 CB ARG B 33 -17.195 -6.542 3.412 1.00 0.00 C ATOM 506 CG ARG B 33 -15.977 -5.836 4.040 1.00 0.00 C ATOM 507 CD ARG B 33 -15.361 -6.618 5.211 1.00 0.00 C ATOM 508 NE ARG B 33 -14.386 -7.637 4.784 1.00 0.00 N ATOM 509 CZ ARG B 33 -14.622 -8.920 4.486 1.00 0.00 C ATOM 510 NH1 ARG B 33 -15.839 -9.441 4.569 1.00 0.00 N ATOM 511 NH2 ARG B 33 -13.606 -9.674 4.099 1.00 0.00 N ATOM 0 H ARG B 33 -16.494 -4.824 1.202 1.00 0.00 H new ATOM 0 HA ARG B 33 -18.908 -6.204 2.122 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -17.868 -6.854 4.211 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -16.854 -7.447 2.910 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -15.217 -5.685 3.273 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -16.278 -4.848 4.389 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -14.871 -5.918 5.888 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -16.158 -7.102 5.775 1.00 0.00 H new ATOM 0 HE ARG B 33 -13.417 -7.328 4.706 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -16.623 -8.860 4.866 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -15.991 -10.422 4.336 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -12.670 -9.274 4.034 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -13.759 -10.655 3.866 1.00 0.00 H new ATOM 525 N TYR B 34 -18.015 -3.212 2.604 1.00 0.00 N ATOM 526 CA TYR B 34 -18.393 -1.890 3.089 1.00 0.00 C ATOM 527 C TYR B 34 -18.474 -1.781 4.612 1.00 0.00 C ATOM 528 O TYR B 34 -19.340 -1.119 5.169 1.00 0.00 O ATOM 529 CB TYR B 34 -19.615 -1.326 2.351 1.00 0.00 C ATOM 530 CG TYR B 34 -19.610 0.193 2.335 1.00 0.00 C ATOM 531 CD1 TYR B 34 -18.542 0.881 1.723 1.00 0.00 C ATOM 532 CD2 TYR B 34 -20.619 0.918 2.996 1.00 0.00 C ATOM 533 CE1 TYR B 34 -18.457 2.279 1.802 1.00 0.00 C ATOM 534 CE2 TYR B 34 -20.546 2.320 3.071 1.00 0.00 C ATOM 535 CZ TYR B 34 -19.453 3.001 2.491 1.00 0.00 C ATOM 536 OH TYR B 34 -19.356 4.354 2.559 1.00 0.00 O ATOM 0 H TYR B 34 -17.306 -3.164 1.873 1.00 0.00 H new ATOM 0 HA TYR B 34 -17.563 -1.232 2.832 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -19.627 -1.701 1.327 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -20.526 -1.682 2.831 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -17.784 0.327 1.189 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -21.451 0.397 3.446 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -17.633 2.800 1.337 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -21.325 2.876 3.572 1.00 0.00 H new ATOM 0 HH TYR B 34 -20.116 4.711 3.065 1.00 0.00 H new