USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 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=-0.00171 X(o=-0.0017,f=-0.0022) USER MOD Single : B 23 GLN : amide:sc= -0.146 K(o=-0.15,f=0.74) 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= 1.05 K(o=1.1,f=0) USER MOD Single : B 30 THR OG1 : rot -118:sc= 1.36 USER MOD Single : B 32 HIS : no HD1:sc=-0.00585 X(o=-0.0059,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N VAL B 12 11.040 8.161 -1.785 1.00 0.00 N ATOM 136 CA VAL B 12 9.717 8.591 -2.217 1.00 0.00 C ATOM 137 C VAL B 12 9.012 7.401 -2.864 1.00 0.00 C ATOM 138 O VAL B 12 7.835 7.201 -2.611 1.00 0.00 O ATOM 139 CB VAL B 12 9.797 9.798 -3.185 1.00 0.00 C ATOM 140 CG1 VAL B 12 8.444 10.137 -3.830 1.00 0.00 C ATOM 141 CG2 VAL B 12 10.281 11.059 -2.462 1.00 0.00 C ATOM 0 HA VAL B 12 9.145 8.930 -1.353 1.00 0.00 H new ATOM 0 HB VAL B 12 10.502 9.495 -3.959 1.00 0.00 H new ATOM 0 HG11 VAL B 12 8.563 10.990 -4.498 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.087 9.278 -4.399 1.00 0.00 H new ATOM 0 HG13 VAL B 12 7.721 10.383 -3.052 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.327 11.888 -3.168 1.00 0.00 H new ATOM 0 HG22 VAL B 12 9.589 11.305 -1.657 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.273 10.882 -2.046 1.00 0.00 H new ATOM 151 N GLU B 13 9.673 6.636 -3.735 1.00 0.00 N ATOM 152 CA GLU B 13 9.072 5.490 -4.411 1.00 0.00 C ATOM 153 C GLU B 13 8.470 4.502 -3.414 1.00 0.00 C ATOM 154 O GLU B 13 7.361 3.996 -3.616 1.00 0.00 O ATOM 155 CB GLU B 13 10.143 4.818 -5.278 1.00 0.00 C ATOM 156 CG GLU B 13 9.503 3.780 -6.195 1.00 0.00 C ATOM 157 CD GLU B 13 10.494 3.246 -7.216 1.00 0.00 C ATOM 158 OE1 GLU B 13 10.827 3.999 -8.165 1.00 0.00 O ATOM 159 OE2 GLU B 13 10.809 2.031 -7.157 1.00 0.00 O ATOM 0 H GLU B 13 10.647 6.797 -3.991 1.00 0.00 H new ATOM 0 HA GLU B 13 8.252 5.834 -5.041 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.663 5.569 -5.873 1.00 0.00 H new ATOM 0 HB3 GLU B 13 10.890 4.342 -4.643 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.116 2.955 -5.597 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.653 4.225 -6.711 1.00 0.00 H new ATOM 166 N ASP B 14 9.242 4.197 -2.375 1.00 0.00 N ATOM 167 CA ASP B 14 8.868 3.301 -1.296 1.00 0.00 C ATOM 168 C ASP B 14 7.737 3.929 -0.484 1.00 0.00 C ATOM 169 O ASP B 14 6.799 3.232 -0.114 1.00 0.00 O ATOM 170 CB ASP B 14 10.080 2.976 -0.413 1.00 0.00 C ATOM 171 CG ASP B 14 10.532 4.149 0.457 1.00 0.00 C ATOM 172 OD1 ASP B 14 10.662 5.268 -0.083 1.00 0.00 O ATOM 173 OD2 ASP B 14 10.722 3.953 1.683 1.00 0.00 O ATOM 0 H ASP B 14 10.179 4.584 -2.261 1.00 0.00 H new ATOM 0 HA ASP B 14 8.514 2.359 -1.715 1.00 0.00 H new ATOM 0 HB2 ASP B 14 9.835 2.130 0.230 1.00 0.00 H new ATOM 0 HB3 ASP B 14 10.909 2.664 -1.048 1.00 0.00 H new ATOM 178 N LEU B 15 7.771 5.251 -0.304 1.00 0.00 N ATOM 179 CA LEU B 15 6.785 6.031 0.425 1.00 0.00 C ATOM 180 C LEU B 15 5.439 5.942 -0.296 1.00 0.00 C ATOM 181 O LEU B 15 4.459 5.532 0.322 1.00 0.00 O ATOM 182 CB LEU B 15 7.301 7.477 0.590 1.00 0.00 C ATOM 183 CG LEU B 15 6.633 8.282 1.722 1.00 0.00 C ATOM 184 CD1 LEU B 15 7.510 9.497 2.058 1.00 0.00 C ATOM 185 CD2 LEU B 15 5.232 8.783 1.360 1.00 0.00 C ATOM 0 H LEU B 15 8.523 5.827 -0.682 1.00 0.00 H new ATOM 0 HA LEU B 15 6.631 5.635 1.429 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.375 7.445 0.773 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.153 8.009 -0.350 1.00 0.00 H new ATOM 0 HG LEU B 15 6.532 7.608 2.573 1.00 0.00 H new ATOM 0 HD11 LEU B 15 7.044 10.072 2.858 1.00 0.00 H new ATOM 0 HD12 LEU B 15 8.494 9.157 2.381 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.615 10.125 1.174 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.817 9.342 2.199 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.292 9.432 0.486 1.00 0.00 H new ATOM 0 HD23 LEU B 15 4.588 7.932 1.137 1.00 0.00 H new ATOM 197 N ILE B 16 5.394 6.236 -1.602 1.00 0.00 N ATOM 198 CA ILE B 16 4.171 6.195 -2.399 1.00 0.00 C ATOM 199 C ILE B 16 3.571 4.793 -2.361 1.00 0.00 C ATOM 200 O ILE B 16 2.382 4.662 -2.068 1.00 0.00 O ATOM 201 CB ILE B 16 4.399 6.668 -3.860 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.963 8.098 -4.007 1.00 0.00 C ATOM 203 CG2 ILE B 16 3.081 6.608 -4.659 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.327 9.152 -3.103 1.00 0.00 C ATOM 0 H ILE B 16 6.218 6.512 -2.137 1.00 0.00 H new ATOM 0 HA ILE B 16 3.464 6.896 -1.956 1.00 0.00 H new ATOM 0 HB ILE B 16 5.150 5.980 -4.247 1.00 0.00 H new ATOM 0 HG12 ILE B 16 6.034 8.070 -3.805 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.842 8.413 -5.044 1.00 0.00 H new ATOM 0 HG21 ILE B 16 3.259 6.943 -5.681 1.00 0.00 H new ATOM 0 HG22 ILE B 16 2.710 5.583 -4.673 1.00 0.00 H new ATOM 0 HG23 ILE B 16 2.341 7.255 -4.189 1.00 0.00 H new ATOM 0 HD11 ILE B 16 4.795 10.119 -3.286 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.260 9.219 -3.317 1.00 0.00 H new ATOM 0 HD13 ILE B 16 4.471 8.871 -2.060 1.00 0.00 H new ATOM 216 N ARG B 17 4.342 3.738 -2.661 1.00 0.00 N ATOM 217 CA ARG B 17 3.765 2.391 -2.641 1.00 0.00 C ATOM 218 C ARG B 17 3.303 1.987 -1.252 1.00 0.00 C ATOM 219 O ARG B 17 2.198 1.470 -1.146 1.00 0.00 O ATOM 220 CB ARG B 17 4.664 1.345 -3.321 1.00 0.00 C ATOM 221 CG ARG B 17 5.960 1.073 -2.556 1.00 0.00 C ATOM 222 CD ARG B 17 6.959 0.250 -3.374 1.00 0.00 C ATOM 223 NE ARG B 17 8.058 -0.235 -2.523 1.00 0.00 N ATOM 224 CZ ARG B 17 7.969 -1.234 -1.639 1.00 0.00 C ATOM 225 NH1 ARG B 17 6.881 -2.005 -1.598 1.00 0.00 N ATOM 226 NH2 ARG B 17 8.973 -1.477 -0.800 1.00 0.00 N ATOM 0 H ARG B 17 5.330 3.787 -2.911 1.00 0.00 H new ATOM 0 HA ARG B 17 2.864 2.427 -3.254 1.00 0.00 H new ATOM 0 HB2 ARG B 17 4.109 0.412 -3.426 1.00 0.00 H new ATOM 0 HB3 ARG B 17 4.909 1.685 -4.327 1.00 0.00 H new ATOM 0 HG2 ARG B 17 6.419 2.021 -2.275 1.00 0.00 H new ATOM 0 HG3 ARG B 17 5.729 0.544 -1.631 1.00 0.00 H new ATOM 0 HD2 ARG B 17 6.449 -0.596 -3.834 1.00 0.00 H new ATOM 0 HD3 ARG B 17 7.362 0.859 -4.184 1.00 0.00 H new ATOM 0 HE ARG B 17 8.962 0.229 -2.615 1.00 0.00 H new ATOM 0 HH11 ARG B 17 6.110 -1.834 -2.244 1.00 0.00 H new ATOM 0 HH12 ARG B 17 6.820 -2.765 -0.921 1.00 0.00 H new ATOM 0 HH21 ARG B 17 9.814 -0.900 -0.830 1.00 0.00 H new ATOM 0 HH22 ARG B 17 8.902 -2.240 -0.127 1.00 0.00 H new ATOM 240 N PHE B 18 4.082 2.265 -0.207 1.00 0.00 N ATOM 241 CA PHE B 18 3.721 1.931 1.166 1.00 0.00 C ATOM 242 C PHE B 18 2.422 2.642 1.555 1.00 0.00 C ATOM 243 O PHE B 18 1.597 2.086 2.277 1.00 0.00 O ATOM 244 CB PHE B 18 4.885 2.351 2.078 1.00 0.00 C ATOM 245 CG PHE B 18 4.688 2.111 3.558 1.00 0.00 C ATOM 246 CD1 PHE B 18 3.987 3.049 4.341 1.00 0.00 C ATOM 247 CD2 PHE B 18 5.242 0.967 4.163 1.00 0.00 C ATOM 248 CE1 PHE B 18 3.810 2.824 5.715 1.00 0.00 C ATOM 249 CE2 PHE B 18 5.083 0.756 5.543 1.00 0.00 C ATOM 250 CZ PHE B 18 4.349 1.674 6.314 1.00 0.00 C ATOM 0 H PHE B 18 4.985 2.731 -0.292 1.00 0.00 H new ATOM 0 HA PHE B 18 3.548 0.860 1.270 1.00 0.00 H new ATOM 0 HB2 PHE B 18 5.781 1.817 1.760 1.00 0.00 H new ATOM 0 HB3 PHE B 18 5.076 3.413 1.925 1.00 0.00 H new ATOM 0 HD1 PHE B 18 3.586 3.941 3.884 1.00 0.00 H new ATOM 0 HD2 PHE B 18 5.789 0.252 3.567 1.00 0.00 H new ATOM 0 HE1 PHE B 18 3.259 3.536 6.312 1.00 0.00 H new ATOM 0 HE2 PHE B 18 5.525 -0.111 6.011 1.00 0.00 H new ATOM 0 HZ PHE B 18 4.199 1.495 7.368 1.00 0.00 H new ATOM 260 N TYR B 19 2.236 3.872 1.073 1.00 0.00 N ATOM 261 CA TYR B 19 1.063 4.674 1.361 1.00 0.00 C ATOM 262 C TYR B 19 -0.147 4.134 0.617 1.00 0.00 C ATOM 263 O TYR B 19 -1.176 3.851 1.231 1.00 0.00 O ATOM 264 CB TYR B 19 1.330 6.125 0.967 1.00 0.00 C ATOM 265 CG TYR B 19 0.328 7.078 1.570 1.00 0.00 C ATOM 266 CD1 TYR B 19 0.306 7.257 2.965 1.00 0.00 C ATOM 267 CD2 TYR B 19 -0.576 7.776 0.750 1.00 0.00 C ATOM 268 CE1 TYR B 19 -0.600 8.159 3.541 1.00 0.00 C ATOM 269 CE2 TYR B 19 -1.492 8.675 1.321 1.00 0.00 C ATOM 270 CZ TYR B 19 -1.485 8.887 2.716 1.00 0.00 C ATOM 271 OH TYR B 19 -2.357 9.767 3.273 1.00 0.00 O ATOM 0 H TYR B 19 2.909 4.338 0.465 1.00 0.00 H new ATOM 0 HA TYR B 19 0.851 4.627 2.429 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.333 6.407 1.287 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.305 6.214 -0.119 1.00 0.00 H new ATOM 0 HD1 TYR B 19 0.986 6.700 3.592 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -0.566 7.621 -0.319 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -0.621 8.296 4.612 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -2.198 9.201 0.696 1.00 0.00 H new ATOM 0 HH TYR B 19 -2.894 10.186 2.568 1.00 0.00 H new ATOM 281 N ASN B 20 -0.002 3.967 -0.699 1.00 0.00 N ATOM 282 CA ASN B 20 -1.050 3.455 -1.574 1.00 0.00 C ATOM 283 C ASN B 20 -1.489 2.064 -1.141 1.00 0.00 C ATOM 284 O ASN B 20 -2.665 1.743 -1.268 1.00 0.00 O ATOM 285 CB ASN B 20 -0.598 3.413 -3.033 1.00 0.00 C ATOM 286 CG ASN B 20 -1.734 2.917 -3.931 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.836 3.467 -3.947 1.00 0.00 O ATOM 288 ND2 ASN B 20 -1.491 1.877 -4.710 1.00 0.00 N ATOM 0 H ASN B 20 0.863 4.189 -1.192 1.00 0.00 H new ATOM 0 HA ASN B 20 -1.893 4.141 -1.492 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.282 4.407 -3.351 1.00 0.00 H new ATOM 0 HB3 ASN B 20 0.266 2.757 -3.134 1.00 0.00 H new ATOM 0 HD21 ASN B 20 -2.219 1.524 -5.331 1.00 0.00 H new ATOM 0 HD22 ASN B 20 -0.575 1.428 -4.690 1.00 0.00 H new ATOM 295 N ASP B 21 -0.601 1.282 -0.528 1.00 0.00 N ATOM 296 CA ASP B 21 -0.907 -0.064 -0.051 1.00 0.00 C ATOM 297 C ASP B 21 -2.042 -0.009 0.975 1.00 0.00 C ATOM 298 O ASP B 21 -2.931 -0.867 0.983 1.00 0.00 O ATOM 299 CB ASP B 21 0.336 -0.735 0.560 1.00 0.00 C ATOM 300 CG ASP B 21 0.600 -2.115 -0.035 1.00 0.00 C ATOM 301 OD1 ASP B 21 -0.366 -2.811 -0.423 1.00 0.00 O ATOM 302 OD2 ASP B 21 1.665 -2.678 0.302 1.00 0.00 O ATOM 0 H ASP B 21 0.361 1.569 -0.347 1.00 0.00 H new ATOM 0 HA ASP B 21 -1.225 -0.664 -0.904 1.00 0.00 H new ATOM 0 HB2 ASP B 21 1.206 -0.099 0.398 1.00 0.00 H new ATOM 0 HB3 ASP B 21 0.204 -0.826 1.638 1.00 0.00 H new ATOM 307 N LEU B 22 -2.034 1.017 1.837 1.00 0.00 N ATOM 308 CA LEU B 22 -3.065 1.217 2.852 1.00 0.00 C ATOM 309 C LEU B 22 -4.373 1.593 2.162 1.00 0.00 C ATOM 310 O LEU B 22 -5.441 1.260 2.672 1.00 0.00 O ATOM 311 CB LEU B 22 -2.688 2.325 3.849 1.00 0.00 C ATOM 312 CG LEU B 22 -1.527 1.983 4.795 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.059 3.273 5.479 1.00 0.00 C ATOM 314 CD2 LEU B 22 -1.973 0.973 5.861 1.00 0.00 C ATOM 0 H LEU B 22 -1.307 1.732 1.846 1.00 0.00 H new ATOM 0 HA LEU B 22 -3.170 0.287 3.411 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -2.427 3.223 3.289 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.566 2.567 4.449 1.00 0.00 H new ATOM 0 HG LEU B 22 -0.715 1.538 4.220 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.234 3.048 6.155 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.725 3.985 4.724 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.884 3.705 6.045 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.135 0.745 6.520 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -2.789 1.398 6.446 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -2.312 0.058 5.376 1.00 0.00 H new ATOM 326 N GLN B 23 -4.316 2.386 1.086 1.00 0.00 N ATOM 327 CA GLN B 23 -5.514 2.768 0.351 1.00 0.00 C ATOM 328 C GLN B 23 -6.065 1.523 -0.343 1.00 0.00 C ATOM 329 O GLN B 23 -7.272 1.302 -0.286 1.00 0.00 O ATOM 330 CB GLN B 23 -5.262 3.895 -0.663 1.00 0.00 C ATOM 331 CG GLN B 23 -5.170 5.281 -0.007 1.00 0.00 C ATOM 332 CD GLN B 23 -3.766 5.601 0.487 1.00 0.00 C ATOM 333 OE1 GLN B 23 -2.922 6.032 -0.286 1.00 0.00 O ATOM 334 NE2 GLN B 23 -3.501 5.515 1.780 1.00 0.00 N ATOM 0 H GLN B 23 -3.450 2.773 0.710 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.241 3.167 1.059 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.337 3.692 -1.202 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.065 3.900 -1.400 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -5.481 6.040 -0.725 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -5.866 5.330 0.830 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -4.207 5.155 2.422 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -2.591 5.809 2.135 1.00 0.00 H new ATOM 343 N GLN B 24 -5.206 0.679 -0.927 1.00 0.00 N ATOM 344 CA GLN B 24 -5.602 -0.547 -1.605 1.00 0.00 C ATOM 345 C GLN B 24 -6.303 -1.458 -0.605 1.00 0.00 C ATOM 346 O GLN B 24 -7.397 -1.941 -0.884 1.00 0.00 O ATOM 347 CB GLN B 24 -4.398 -1.220 -2.281 1.00 0.00 C ATOM 348 CG GLN B 24 -4.847 -2.434 -3.111 1.00 0.00 C ATOM 349 CD GLN B 24 -3.783 -2.939 -4.080 1.00 0.00 C ATOM 350 OE1 GLN B 24 -3.698 -2.479 -5.217 1.00 0.00 O ATOM 351 NE2 GLN B 24 -2.921 -3.857 -3.680 1.00 0.00 N ATOM 0 H GLN B 24 -4.199 0.838 -0.938 1.00 0.00 H new ATOM 0 HA GLN B 24 -6.303 -0.319 -2.408 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -3.888 -0.503 -2.924 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -3.680 -1.536 -1.524 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -5.124 -3.243 -2.435 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -5.742 -2.168 -3.674 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -2.987 -4.242 -2.738 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -2.190 -4.180 -4.313 1.00 0.00 H new ATOM 360 N TYR B 25 -5.752 -1.572 0.602 1.00 0.00 N ATOM 361 CA TYR B 25 -6.327 -2.389 1.664 1.00 0.00 C ATOM 362 C TYR B 25 -7.728 -1.923 2.006 1.00 0.00 C ATOM 363 O TYR B 25 -8.567 -2.764 2.297 1.00 0.00 O ATOM 364 CB TYR B 25 -5.446 -2.361 2.922 1.00 0.00 C ATOM 365 CG TYR B 25 -5.837 -3.429 3.926 1.00 0.00 C ATOM 366 CD1 TYR B 25 -5.405 -4.744 3.702 1.00 0.00 C ATOM 367 CD2 TYR B 25 -6.652 -3.141 5.040 1.00 0.00 C ATOM 368 CE1 TYR B 25 -5.770 -5.768 4.587 1.00 0.00 C ATOM 369 CE2 TYR B 25 -7.020 -4.166 5.937 1.00 0.00 C ATOM 370 CZ TYR B 25 -6.570 -5.488 5.711 1.00 0.00 C ATOM 371 OH TYR B 25 -6.862 -6.515 6.556 1.00 0.00 O ATOM 0 H TYR B 25 -4.890 -1.097 0.870 1.00 0.00 H new ATOM 0 HA TYR B 25 -6.377 -3.414 1.298 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -4.404 -2.500 2.635 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -5.519 -1.380 3.392 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -4.789 -4.969 2.844 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -6.996 -2.131 5.207 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -5.435 -6.779 4.405 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -7.642 -3.943 6.791 1.00 0.00 H new ATOM 0 HH TYR B 25 -7.420 -6.185 7.291 1.00 0.00 H new ATOM 381 N LEU B 26 -8.032 -0.629 1.880 1.00 0.00 N ATOM 382 CA LEU B 26 -9.358 -0.117 2.198 1.00 0.00 C ATOM 383 C LEU B 26 -10.278 -0.033 1.004 1.00 0.00 C ATOM 384 O LEU B 26 -11.459 0.256 1.177 1.00 0.00 O ATOM 385 CB LEU B 26 -9.280 1.224 2.941 1.00 0.00 C ATOM 386 CG LEU B 26 -8.455 1.145 4.234 1.00 0.00 C ATOM 387 CD1 LEU B 26 -8.233 2.559 4.781 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.089 0.246 5.302 1.00 0.00 C ATOM 0 H LEU B 26 -7.373 0.081 1.559 1.00 0.00 H new ATOM 0 HA LEU B 26 -9.806 -0.852 2.867 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.842 1.974 2.282 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -10.289 1.560 3.180 1.00 0.00 H new ATOM 0 HG LEU B 26 -7.499 0.685 3.983 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.648 2.506 5.699 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -7.697 3.155 4.042 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.197 3.023 4.991 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -8.456 0.234 6.190 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -10.074 0.632 5.564 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -9.188 -0.767 4.913 1.00 0.00 H new ATOM 400 N ASN B 27 -9.783 -0.335 -0.188 1.00 0.00 N ATOM 401 CA ASN B 27 -10.539 -0.303 -1.412 1.00 0.00 C ATOM 402 C ASN B 27 -10.866 -1.688 -1.910 1.00 0.00 C ATOM 403 O ASN B 27 -11.906 -1.882 -2.522 1.00 0.00 O ATOM 404 CB ASN B 27 -9.704 0.440 -2.449 1.00 0.00 C ATOM 405 CG ASN B 27 -10.031 1.917 -2.434 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.037 2.351 -2.990 1.00 0.00 O ATOM 407 ND2 ASN B 27 -9.223 2.710 -1.757 1.00 0.00 N ATOM 0 H ASN B 27 -8.812 -0.617 -0.324 1.00 0.00 H new ATOM 0 HA ASN B 27 -11.489 0.200 -1.235 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -8.644 0.294 -2.243 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -9.895 0.029 -3.440 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -9.428 3.707 -1.687 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -8.394 2.326 -1.304 1.00 0.00 H new ATOM 414 N VAL B 28 -9.986 -2.652 -1.687 1.00 0.00 N ATOM 415 CA VAL B 28 -10.232 -4.016 -2.149 1.00 0.00 C ATOM 416 C VAL B 28 -11.134 -4.709 -1.130 1.00 0.00 C ATOM 417 O VAL B 28 -11.946 -5.563 -1.485 1.00 0.00 O ATOM 418 CB VAL B 28 -8.883 -4.743 -2.368 1.00 0.00 C ATOM 419 CG1 VAL B 28 -9.058 -6.221 -2.755 1.00 0.00 C ATOM 420 CG2 VAL B 28 -8.084 -4.056 -3.490 1.00 0.00 C ATOM 0 H VAL B 28 -9.103 -2.521 -1.194 1.00 0.00 H new ATOM 0 HA VAL B 28 -10.745 -4.028 -3.111 1.00 0.00 H new ATOM 0 HB VAL B 28 -8.354 -4.692 -1.416 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -8.079 -6.679 -2.896 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -9.593 -6.744 -1.962 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -9.627 -6.289 -3.682 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -7.137 -4.577 -3.634 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -8.659 -4.085 -4.416 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -7.889 -3.019 -3.216 1.00 0.00 H new ATOM 430 N VAL B 29 -11.048 -4.281 0.132 1.00 0.00 N ATOM 431 CA VAL B 29 -11.834 -4.868 1.200 1.00 0.00 C ATOM 432 C VAL B 29 -13.282 -4.402 1.118 1.00 0.00 C ATOM 433 O VAL B 29 -14.201 -5.197 1.332 1.00 0.00 O ATOM 434 CB VAL B 29 -11.106 -4.605 2.534 1.00 0.00 C ATOM 435 CG1 VAL B 29 -11.989 -4.761 3.774 1.00 0.00 C ATOM 436 CG2 VAL B 29 -9.903 -5.556 2.657 1.00 0.00 C ATOM 0 H VAL B 29 -10.434 -3.524 0.432 1.00 0.00 H new ATOM 0 HA VAL B 29 -11.912 -5.951 1.108 1.00 0.00 H new ATOM 0 HB VAL B 29 -10.793 -3.561 2.504 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -11.400 -4.559 4.668 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -12.820 -4.057 3.720 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -12.378 -5.778 3.818 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -9.388 -5.371 3.600 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -10.251 -6.589 2.630 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -9.216 -5.383 1.828 1.00 0.00 H new ATOM 446 N THR B 30 -13.495 -3.135 0.786 1.00 0.00 N ATOM 447 CA THR B 30 -14.806 -2.550 0.664 1.00 0.00 C ATOM 448 C THR B 30 -15.456 -2.949 -0.639 1.00 0.00 C ATOM 449 O THR B 30 -16.566 -3.452 -0.603 1.00 0.00 O ATOM 450 CB THR B 30 -14.712 -1.037 0.734 1.00 0.00 C ATOM 451 OG1 THR B 30 -13.644 -0.617 -0.089 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.500 -0.524 2.161 1.00 0.00 C ATOM 0 H THR B 30 -12.739 -2.479 0.592 1.00 0.00 H new ATOM 0 HA THR B 30 -15.416 -2.918 1.489 1.00 0.00 H new ATOM 0 HB THR B 30 -15.659 -0.622 0.389 1.00 0.00 H new ATOM 0 HG1 THR B 30 -12.965 -0.171 0.459 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.440 0.564 2.151 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.336 -0.836 2.788 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.573 -0.935 2.561 1.00 0.00 H new ATOM 460 N ARG B 31 -14.746 -2.916 -1.762 1.00 0.00 N ATOM 461 CA ARG B 31 -15.328 -3.278 -3.057 1.00 0.00 C ATOM 462 C ARG B 31 -15.778 -4.740 -3.134 1.00 0.00 C ATOM 463 O ARG B 31 -16.451 -5.102 -4.095 1.00 0.00 O ATOM 464 CB ARG B 31 -14.393 -2.877 -4.205 1.00 0.00 C ATOM 465 CG ARG B 31 -14.304 -1.343 -4.353 1.00 0.00 C ATOM 466 CD ARG B 31 -13.285 -0.947 -5.425 1.00 0.00 C ATOM 467 NE ARG B 31 -13.769 -1.307 -6.769 1.00 0.00 N ATOM 468 CZ ARG B 31 -13.128 -2.034 -7.686 1.00 0.00 C ATOM 469 NH1 ARG B 31 -11.857 -2.383 -7.528 1.00 0.00 N ATOM 470 NH2 ARG B 31 -13.784 -2.390 -8.776 1.00 0.00 N ATOM 0 H ARG B 31 -13.764 -2.642 -1.805 1.00 0.00 H new ATOM 0 HA ARG B 31 -16.247 -2.703 -3.167 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -13.398 -3.284 -4.025 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -14.752 -3.313 -5.137 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -15.284 -0.943 -4.614 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -14.022 -0.899 -3.398 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -13.099 0.126 -5.377 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -12.335 -1.445 -5.231 1.00 0.00 H new ATOM 0 HE ARG B 31 -14.694 -0.963 -7.026 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -11.349 -2.095 -6.692 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -11.388 -2.939 -8.243 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -14.757 -2.109 -8.901 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -13.318 -2.946 -9.493 1.00 0.00 H new ATOM 484 N HIS B 32 -15.451 -5.580 -2.149 1.00 0.00 N ATOM 485 CA HIS B 32 -15.841 -6.979 -2.072 1.00 0.00 C ATOM 486 C HIS B 32 -16.873 -7.192 -0.945 1.00 0.00 C ATOM 487 O HIS B 32 -17.293 -8.326 -0.717 1.00 0.00 O ATOM 488 CB HIS B 32 -14.587 -7.839 -1.856 1.00 0.00 C ATOM 489 CG HIS B 32 -13.654 -7.971 -3.041 1.00 0.00 C ATOM 490 ND1 HIS B 32 -12.485 -8.697 -3.040 1.00 0.00 N ATOM 491 CD2 HIS B 32 -13.805 -7.451 -4.302 1.00 0.00 C ATOM 492 CE1 HIS B 32 -11.938 -8.608 -4.261 1.00 0.00 C ATOM 493 NE2 HIS B 32 -12.693 -7.837 -5.062 1.00 0.00 N ATOM 0 H HIS B 32 -14.884 -5.286 -1.354 1.00 0.00 H new ATOM 0 HA HIS B 32 -16.316 -7.280 -3.006 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -14.024 -7.420 -1.022 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -14.904 -8.838 -1.557 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -14.634 -6.851 -4.647 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -11.018 -9.089 -4.559 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -12.496 -7.583 -6.030 1.00 0.00 H new ATOM 501 N ARG B 33 -17.283 -6.149 -0.207 1.00 0.00 N ATOM 502 CA ARG B 33 -18.247 -6.221 0.903 1.00 0.00 C ATOM 503 C ARG B 33 -19.300 -5.114 0.875 1.00 0.00 C ATOM 504 O ARG B 33 -20.346 -5.263 1.514 1.00 0.00 O ATOM 505 CB ARG B 33 -17.493 -6.159 2.244 1.00 0.00 C ATOM 506 CG ARG B 33 -16.629 -7.399 2.529 1.00 0.00 C ATOM 507 CD ARG B 33 -17.443 -8.657 2.850 1.00 0.00 C ATOM 508 NE ARG B 33 -18.151 -8.512 4.130 1.00 0.00 N ATOM 509 CZ ARG B 33 -18.952 -9.405 4.718 1.00 0.00 C ATOM 510 NH1 ARG B 33 -19.344 -10.502 4.081 1.00 0.00 N ATOM 511 NH2 ARG B 33 -19.310 -9.198 5.976 1.00 0.00 N ATOM 0 H ARG B 33 -16.942 -5.202 -0.371 1.00 0.00 H new ATOM 0 HA ARG B 33 -18.777 -7.167 0.788 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -16.856 -5.275 2.251 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -18.216 -6.038 3.051 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -15.997 -7.597 1.663 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -15.965 -7.183 3.366 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -18.161 -8.844 2.052 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -16.781 -9.522 2.892 1.00 0.00 H new ATOM 0 HE ARG B 33 -18.015 -7.630 4.625 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -19.033 -10.675 3.125 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -19.956 -11.172 4.548 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -18.975 -8.372 6.472 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -19.921 -9.864 6.449 1.00 0.00 H new ATOM 525 N TYR B 34 -19.087 -4.049 0.113 1.00 0.00 N ATOM 526 CA TYR B 34 -19.941 -2.902 -0.061 1.00 0.00 C ATOM 527 C TYR B 34 -20.092 -2.690 -1.565 1.00 0.00 C ATOM 528 O TYR B 34 -19.180 -2.978 -2.341 1.00 0.00 O ATOM 529 CB TYR B 34 -19.237 -1.712 0.598 1.00 0.00 C ATOM 530 CG TYR B 34 -20.101 -0.490 0.787 1.00 0.00 C ATOM 531 CD1 TYR B 34 -20.836 -0.351 1.977 1.00 0.00 C ATOM 532 CD2 TYR B 34 -20.129 0.526 -0.189 1.00 0.00 C ATOM 533 CE1 TYR B 34 -21.574 0.816 2.211 1.00 0.00 C ATOM 534 CE2 TYR B 34 -20.863 1.702 0.044 1.00 0.00 C ATOM 535 CZ TYR B 34 -21.567 1.858 1.259 1.00 0.00 C ATOM 536 OH TYR B 34 -22.206 3.026 1.529 1.00 0.00 O ATOM 0 H TYR B 34 -18.236 -3.968 -0.443 1.00 0.00 H new ATOM 0 HA TYR B 34 -20.927 -3.026 0.388 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -18.858 -2.026 1.571 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -18.373 -1.438 -0.008 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -20.832 -1.144 2.710 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -19.587 0.401 -1.115 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -22.148 0.919 3.120 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -20.889 2.482 -0.702 1.00 0.00 H new ATOM 0 HH TYR B 34 -22.104 3.638 0.770 1.00 0.00 H new