USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 252 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 : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.0034) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 35 HIS : no HE2:sc= -0.421 K(o=-0.42,f=-2.5!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc=-0.00309 X(o=-0.0031,f=-0.0031) USER MOD ----------------------------------------------------------------- ATOM 195 N PHE A 14 16.496 15.662 10.334 1.00 71.32 N ATOM 196 CA PHE A 14 17.069 15.976 11.637 1.00 21.54 C ATOM 197 C PHE A 14 18.593 15.913 11.591 1.00 60.13 C ATOM 198 O PHE A 14 19.277 16.574 12.373 1.00 23.22 O ATOM 199 CB PHE A 14 16.540 15.007 12.697 1.00 11.24 C ATOM 200 CG PHE A 14 17.468 13.860 12.978 1.00 73.23 C ATOM 201 CD1 PHE A 14 18.449 13.967 13.950 1.00 62.12 C ATOM 202 CD2 PHE A 14 17.358 12.674 12.270 1.00 61.05 C ATOM 203 CE1 PHE A 14 19.305 12.913 14.209 1.00 33.21 C ATOM 204 CE2 PHE A 14 18.210 11.616 12.525 1.00 45.23 C ATOM 205 CZ PHE A 14 19.184 11.736 13.497 1.00 64.44 C ATOM 0 HA PHE A 14 16.772 16.991 11.901 1.00 21.54 H new ATOM 0 HB2 PHE A 14 16.362 15.555 13.622 1.00 11.24 H new ATOM 0 HB3 PHE A 14 15.578 14.613 12.370 1.00 11.24 H new ATOM 0 HD1 PHE A 14 18.546 14.884 14.512 1.00 62.12 H new ATOM 0 HD2 PHE A 14 16.597 12.575 11.510 1.00 61.05 H new ATOM 0 HE1 PHE A 14 20.068 13.010 14.967 1.00 33.21 H new ATOM 0 HE2 PHE A 14 18.114 10.697 11.965 1.00 45.23 H new ATOM 0 HZ PHE A 14 19.850 10.910 13.700 1.00 64.44 H new ATOM 215 N LEU A 15 19.118 15.114 10.669 1.00 62.33 N ATOM 216 CA LEU A 15 20.561 14.963 10.519 1.00 45.21 C ATOM 217 C LEU A 15 21.173 16.197 9.864 1.00 54.54 C ATOM 218 O LEU A 15 22.101 16.802 10.399 1.00 71.21 O ATOM 219 CB LEU A 15 20.881 13.719 9.688 1.00 52.44 C ATOM 220 CG LEU A 15 22.274 13.671 9.060 1.00 41.44 C ATOM 221 CD1 LEU A 15 23.345 13.869 10.121 1.00 22.21 C ATOM 222 CD2 LEU A 15 22.484 12.354 8.326 1.00 14.45 C ATOM 0 H LEU A 15 18.566 14.561 10.014 1.00 62.33 H new ATOM 0 HA LEU A 15 20.994 14.849 11.513 1.00 45.21 H new ATOM 0 HB2 LEU A 15 20.760 12.841 10.323 1.00 52.44 H new ATOM 0 HB3 LEU A 15 20.142 13.639 8.891 1.00 52.44 H new ATOM 0 HG LEU A 15 22.353 14.483 8.337 1.00 41.44 H new ATOM 0 HD11 LEU A 15 24.330 13.832 9.655 1.00 22.21 H new ATOM 0 HD12 LEU A 15 23.207 14.838 10.601 1.00 22.21 H new ATOM 0 HD13 LEU A 15 23.267 13.079 10.868 1.00 22.21 H new ATOM 0 HD21 LEU A 15 23.481 12.338 7.885 1.00 14.45 H new ATOM 0 HD22 LEU A 15 22.384 11.526 9.028 1.00 14.45 H new ATOM 0 HD23 LEU A 15 21.738 12.254 7.538 1.00 14.45 H new ATOM 234 N GLY A 16 20.643 16.568 8.701 1.00 23.23 N ATOM 235 CA GLY A 16 21.148 17.730 7.993 1.00 33.40 C ATOM 236 C GLY A 16 21.208 18.963 8.872 1.00 51.34 C ATOM 237 O GLY A 16 22.176 19.722 8.822 1.00 10.05 O ATOM 0 H GLY A 16 19.874 16.085 8.238 1.00 23.23 H new ATOM 0 HA2 GLY A 16 22.145 17.513 7.609 1.00 33.40 H new ATOM 0 HA3 GLY A 16 20.511 17.932 7.132 1.00 33.40 H new ATOM 241 N SER A 17 20.170 19.166 9.677 1.00 71.32 N ATOM 242 CA SER A 17 20.106 20.319 10.566 1.00 0.43 C ATOM 243 C SER A 17 21.151 20.211 11.672 1.00 2.14 C ATOM 244 O SER A 17 21.720 21.213 12.104 1.00 61.20 O ATOM 245 CB SER A 17 18.709 20.441 11.179 1.00 44.11 C ATOM 246 OG SER A 17 17.738 20.712 10.184 1.00 52.04 O ATOM 0 H SER A 17 19.362 18.546 9.731 1.00 71.32 H new ATOM 0 HA SER A 17 20.316 21.212 9.977 1.00 0.43 H new ATOM 0 HB2 SER A 17 18.454 19.517 11.698 1.00 44.11 H new ATOM 0 HB3 SER A 17 18.703 21.237 11.924 1.00 44.11 H new ATOM 0 HG SER A 17 16.854 20.784 10.601 1.00 52.04 H new ATOM 252 N ASN A 18 21.398 18.987 12.127 1.00 62.44 N ATOM 253 CA ASN A 18 22.374 18.746 13.183 1.00 23.30 C ATOM 254 C ASN A 18 23.790 19.026 12.689 1.00 25.33 C ATOM 255 O ASN A 18 24.544 19.768 13.319 1.00 12.12 O ATOM 256 CB ASN A 18 22.272 17.303 13.681 1.00 32.33 C ATOM 257 CG ASN A 18 22.367 17.205 15.192 1.00 74.43 C ATOM 258 OD1 ASN A 18 23.246 17.805 15.810 1.00 72.10 O ATOM 259 ND2 ASN A 18 21.459 16.444 15.793 1.00 12.51 N ATOM 0 H ASN A 18 20.935 18.146 11.781 1.00 62.44 H new ATOM 0 HA ASN A 18 22.155 19.424 14.008 1.00 23.30 H new ATOM 0 HB2 ASN A 18 21.326 16.873 13.350 1.00 32.33 H new ATOM 0 HB3 ASN A 18 23.067 16.709 13.230 1.00 32.33 H new ATOM 0 HD21 ASN A 18 21.473 16.339 16.807 1.00 12.51 H new ATOM 0 HD22 ASN A 18 20.748 15.965 15.240 1.00 12.51 H new ATOM 266 N VAL A 19 24.146 18.426 11.557 1.00 0.43 N ATOM 267 CA VAL A 19 25.471 18.612 10.977 1.00 12.13 C ATOM 268 C VAL A 19 25.808 20.092 10.840 1.00 10.51 C ATOM 269 O VAL A 19 26.974 20.482 10.901 1.00 73.00 O ATOM 270 CB VAL A 19 25.577 17.942 9.594 1.00 11.34 C ATOM 271 CG1 VAL A 19 27.001 18.030 9.066 1.00 14.03 C ATOM 272 CG2 VAL A 19 25.115 16.495 9.667 1.00 74.20 C ATOM 0 H VAL A 19 23.535 17.807 11.024 1.00 0.43 H new ATOM 0 HA VAL A 19 26.183 18.142 11.656 1.00 12.13 H new ATOM 0 HB VAL A 19 24.925 18.473 8.901 1.00 11.34 H new ATOM 0 HG11 VAL A 19 27.057 17.552 8.088 1.00 14.03 H new ATOM 0 HG12 VAL A 19 27.291 19.077 8.975 1.00 14.03 H new ATOM 0 HG13 VAL A 19 27.677 17.525 9.756 1.00 14.03 H new ATOM 0 HG21 VAL A 19 25.196 16.037 8.681 1.00 74.20 H new ATOM 0 HG22 VAL A 19 25.740 15.949 10.374 1.00 74.20 H new ATOM 0 HG23 VAL A 19 24.077 16.461 9.998 1.00 74.20 H new ATOM 282 N MET A 20 24.779 20.913 10.655 1.00 3.30 N ATOM 283 CA MET A 20 24.967 22.352 10.511 1.00 52.41 C ATOM 284 C MET A 20 25.300 22.994 11.854 1.00 51.41 C ATOM 285 O MET A 20 26.156 23.875 11.935 1.00 35.12 O ATOM 286 CB MET A 20 23.709 22.996 9.923 1.00 65.33 C ATOM 287 CG MET A 20 23.828 24.499 9.733 1.00 11.24 C ATOM 288 SD MET A 20 22.225 25.304 9.543 1.00 25.35 S ATOM 289 CE MET A 20 22.690 26.771 8.627 1.00 74.33 C ATOM 0 H MET A 20 23.808 20.607 10.601 1.00 3.30 H new ATOM 0 HA MET A 20 25.803 22.518 9.832 1.00 52.41 H new ATOM 0 HB2 MET A 20 23.489 22.533 8.961 1.00 65.33 H new ATOM 0 HB3 MET A 20 22.863 22.787 10.578 1.00 65.33 H new ATOM 0 HG2 MET A 20 24.347 24.930 10.589 1.00 11.24 H new ATOM 0 HG3 MET A 20 24.439 24.703 8.854 1.00 11.24 H new ATOM 0 HE1 MET A 20 21.803 27.374 8.432 1.00 74.33 H new ATOM 0 HE2 MET A 20 23.404 27.353 9.210 1.00 74.33 H new ATOM 0 HE3 MET A 20 23.146 26.480 7.681 1.00 74.33 H new ATOM 299 N GLU A 21 24.618 22.548 12.904 1.00 72.41 N ATOM 300 CA GLU A 21 24.842 23.081 14.243 1.00 71.35 C ATOM 301 C GLU A 21 26.271 22.808 14.704 1.00 14.45 C ATOM 302 O GLU A 21 26.912 23.667 15.308 1.00 4.23 O ATOM 303 CB GLU A 21 23.849 22.468 15.232 1.00 13.33 C ATOM 304 CG GLU A 21 24.120 22.846 16.679 1.00 71.21 C ATOM 305 CD GLU A 21 23.893 24.320 16.949 1.00 1.54 C ATOM 306 OE1 GLU A 21 24.526 25.153 16.266 1.00 72.52 O ATOM 307 OE2 GLU A 21 23.084 24.643 17.844 1.00 32.40 O ATOM 0 H GLU A 21 23.906 21.819 12.854 1.00 72.41 H new ATOM 0 HA GLU A 21 24.689 24.160 14.208 1.00 71.35 H new ATOM 0 HB2 GLU A 21 22.841 22.785 14.965 1.00 13.33 H new ATOM 0 HB3 GLU A 21 23.878 21.383 15.137 1.00 13.33 H new ATOM 0 HG2 GLU A 21 23.475 22.257 17.331 1.00 71.21 H new ATOM 0 HG3 GLU A 21 25.149 22.588 16.931 1.00 71.21 H new ATOM 314 N GLU A 22 26.761 21.607 14.416 1.00 33.21 N ATOM 315 CA GLU A 22 28.113 21.221 14.803 1.00 34.12 C ATOM 316 C GLU A 22 29.151 21.996 13.998 1.00 43.21 C ATOM 317 O GLU A 22 30.210 22.355 14.514 1.00 74.42 O ATOM 318 CB GLU A 22 28.315 19.717 14.603 1.00 14.44 C ATOM 319 CG GLU A 22 27.172 18.873 15.142 1.00 23.23 C ATOM 320 CD GLU A 22 26.677 19.355 16.492 1.00 32.30 C ATOM 321 OE1 GLU A 22 27.393 19.152 17.494 1.00 1.35 O ATOM 322 OE2 GLU A 22 25.572 19.935 16.545 1.00 30.21 O ATOM 0 H GLU A 22 26.243 20.885 13.916 1.00 33.21 H new ATOM 0 HA GLU A 22 28.244 21.461 15.858 1.00 34.12 H new ATOM 0 HB2 GLU A 22 28.436 19.513 13.539 1.00 14.44 H new ATOM 0 HB3 GLU A 22 29.241 19.415 15.092 1.00 14.44 H new ATOM 0 HG2 GLU A 22 26.347 18.888 14.430 1.00 23.23 H new ATOM 0 HG3 GLU A 22 27.500 17.837 15.228 1.00 23.23 H new ATOM 329 N GLN A 23 28.840 22.250 12.731 1.00 42.20 N ATOM 330 CA GLN A 23 29.747 22.982 11.854 1.00 21.51 C ATOM 331 C GLN A 23 29.733 24.472 12.177 1.00 31.12 C ATOM 332 O GLN A 23 30.742 25.160 12.024 1.00 62.03 O ATOM 333 CB GLN A 23 29.363 22.761 10.390 1.00 53.41 C ATOM 334 CG GLN A 23 30.473 22.142 9.556 1.00 35.11 C ATOM 335 CD GLN A 23 30.245 22.307 8.066 1.00 34.44 C ATOM 336 OE1 GLN A 23 30.926 23.091 7.405 1.00 31.05 O ATOM 337 NE2 GLN A 23 29.282 21.566 7.529 1.00 64.10 N ATOM 0 H GLN A 23 27.968 21.960 12.289 1.00 42.20 H new ATOM 0 HA GLN A 23 30.756 22.604 12.019 1.00 21.51 H new ATOM 0 HB2 GLN A 23 28.485 22.116 10.347 1.00 53.41 H new ATOM 0 HB3 GLN A 23 29.079 23.717 9.949 1.00 53.41 H new ATOM 0 HG2 GLN A 23 31.424 22.600 9.827 1.00 35.11 H new ATOM 0 HG3 GLN A 23 30.551 21.081 9.792 1.00 35.11 H new ATOM 0 HE21 GLN A 23 28.742 20.929 8.115 1.00 64.10 H new ATOM 0 HE22 GLN A 23 29.083 21.634 6.531 1.00 64.10 H new ATOM 346 N ASP A 24 28.583 24.964 12.625 1.00 41.12 N ATOM 347 CA ASP A 24 28.438 26.373 12.970 1.00 15.44 C ATOM 348 C ASP A 24 29.038 26.661 14.343 1.00 51.10 C ATOM 349 O ASP A 24 29.439 27.789 14.633 1.00 12.11 O ATOM 350 CB ASP A 24 26.962 26.776 12.951 1.00 70.51 C ATOM 351 CG ASP A 24 26.763 28.229 12.569 1.00 41.11 C ATOM 352 OD1 ASP A 24 27.050 28.582 11.406 1.00 65.13 O ATOM 353 OD2 ASP A 24 26.319 29.014 13.433 1.00 62.32 O ATOM 0 H ASP A 24 27.738 24.408 12.758 1.00 41.12 H new ATOM 0 HA ASP A 24 28.977 26.960 12.227 1.00 15.44 H new ATOM 0 HB2 ASP A 24 26.424 26.141 12.247 1.00 70.51 H new ATOM 0 HB3 ASP A 24 26.528 26.599 13.935 1.00 70.51 H new ATOM 358 N LEU A 25 29.096 25.635 15.184 1.00 31.24 N ATOM 359 CA LEU A 25 29.646 25.777 16.528 1.00 45.01 C ATOM 360 C LEU A 25 31.165 25.634 16.512 1.00 40.20 C ATOM 361 O LEU A 25 31.854 26.126 17.406 1.00 40.23 O ATOM 362 CB LEU A 25 29.034 24.734 17.464 1.00 25.33 C ATOM 363 CG LEU A 25 27.974 25.247 18.439 1.00 23.24 C ATOM 364 CD1 LEU A 25 28.611 26.117 19.511 1.00 5.51 C ATOM 365 CD2 LEU A 25 26.894 26.018 17.695 1.00 1.44 C ATOM 0 H LEU A 25 28.769 24.695 14.959 1.00 31.24 H new ATOM 0 HA LEU A 25 29.397 26.773 16.893 1.00 45.01 H new ATOM 0 HB2 LEU A 25 28.589 23.946 16.856 1.00 25.33 H new ATOM 0 HB3 LEU A 25 29.838 24.276 18.040 1.00 25.33 H new ATOM 0 HG LEU A 25 27.510 24.389 18.926 1.00 23.24 H new ATOM 0 HD11 LEU A 25 27.841 26.473 20.196 1.00 5.51 H new ATOM 0 HD12 LEU A 25 29.347 25.533 20.064 1.00 5.51 H new ATOM 0 HD13 LEU A 25 29.103 26.970 19.043 1.00 5.51 H new ATOM 0 HD21 LEU A 25 26.148 26.376 18.405 1.00 1.44 H new ATOM 0 HD22 LEU A 25 27.343 26.868 17.181 1.00 1.44 H new ATOM 0 HD23 LEU A 25 26.417 25.363 16.966 1.00 1.44 H new ATOM 377 N ARG A 26 31.680 24.960 15.489 1.00 20.53 N ATOM 378 CA ARG A 26 33.117 24.753 15.356 1.00 1.04 C ATOM 379 C ARG A 26 33.746 25.846 14.498 1.00 44.23 C ATOM 380 O ARG A 26 34.896 26.231 14.710 1.00 43.31 O ATOM 381 CB ARG A 26 33.402 23.381 14.743 1.00 21.34 C ATOM 382 CG ARG A 26 33.157 23.320 13.245 1.00 52.44 C ATOM 383 CD ARG A 26 33.410 21.925 12.694 1.00 13.54 C ATOM 384 NE ARG A 26 32.381 20.977 13.113 1.00 0.12 N ATOM 385 CZ ARG A 26 32.399 19.687 12.798 1.00 31.21 C ATOM 386 NH1 ARG A 26 33.388 19.194 12.065 1.00 33.42 N ATOM 387 NH2 ARG A 26 31.427 18.887 13.217 1.00 74.22 N ATOM 0 H ARG A 26 31.123 24.548 14.740 1.00 20.53 H new ATOM 0 HA ARG A 26 33.559 24.797 16.352 1.00 1.04 H new ATOM 0 HB2 ARG A 26 34.439 23.111 14.944 1.00 21.34 H new ATOM 0 HB3 ARG A 26 32.777 22.636 15.235 1.00 21.34 H new ATOM 0 HG2 ARG A 26 32.130 23.616 13.031 1.00 52.44 H new ATOM 0 HG3 ARG A 26 33.806 24.035 12.740 1.00 52.44 H new ATOM 0 HD2 ARG A 26 33.444 21.966 11.605 1.00 13.54 H new ATOM 0 HD3 ARG A 26 34.385 21.574 13.030 1.00 13.54 H new ATOM 0 HE ARG A 26 31.606 21.325 13.678 1.00 0.12 H new ATOM 0 HH11 ARG A 26 34.137 19.806 11.742 1.00 33.42 H new ATOM 0 HH12 ARG A 26 33.399 18.203 11.824 1.00 33.42 H new ATOM 0 HH21 ARG A 26 30.665 19.263 13.782 1.00 74.22 H new ATOM 0 HH22 ARG A 26 31.442 17.896 12.975 1.00 74.22 H new ATOM 401 N ASP A 27 32.985 26.341 13.528 1.00 1.11 N ATOM 402 CA ASP A 27 33.467 27.390 12.637 1.00 5.34 C ATOM 403 C ASP A 27 34.024 28.566 13.434 1.00 15.42 C ATOM 404 O ASP A 27 35.142 29.020 13.191 1.00 62.22 O ATOM 405 CB ASP A 27 32.341 27.867 11.719 1.00 10.34 C ATOM 406 CG ASP A 27 32.675 29.172 11.023 1.00 60.45 C ATOM 407 OD1 ASP A 27 33.804 29.294 10.501 1.00 14.24 O ATOM 408 OD2 ASP A 27 31.808 30.069 10.997 1.00 13.45 O ATOM 0 H ASP A 27 32.031 26.032 13.339 1.00 1.11 H new ATOM 0 HA ASP A 27 34.270 26.975 12.028 1.00 5.34 H new ATOM 0 HB2 ASP A 27 32.137 27.101 10.971 1.00 10.34 H new ATOM 0 HB3 ASP A 27 31.429 27.993 12.303 1.00 10.34 H new ATOM 413 N ILE A 28 33.235 29.056 14.385 1.00 70.20 N ATOM 414 CA ILE A 28 33.649 30.179 15.217 1.00 72.11 C ATOM 415 C ILE A 28 34.983 29.896 15.898 1.00 23.23 C ATOM 416 O ILE A 28 35.729 30.815 16.233 1.00 40.54 O ATOM 417 CB ILE A 28 32.594 30.502 16.292 1.00 25.42 C ATOM 418 CG1 ILE A 28 31.239 30.783 15.640 1.00 20.33 C ATOM 419 CG2 ILE A 28 33.041 31.689 17.132 1.00 32.01 C ATOM 420 CD1 ILE A 28 30.115 30.963 16.637 1.00 62.24 C ATOM 0 H ILE A 28 32.306 28.693 14.598 1.00 70.20 H new ATOM 0 HA ILE A 28 33.757 31.039 14.556 1.00 72.11 H new ATOM 0 HB ILE A 28 32.488 29.638 16.947 1.00 25.42 H new ATOM 0 HG12 ILE A 28 31.319 31.682 15.028 1.00 20.33 H new ATOM 0 HG13 ILE A 28 30.990 29.961 14.969 1.00 20.33 H new ATOM 0 HG21 ILE A 28 32.285 31.905 17.887 1.00 32.01 H new ATOM 0 HG22 ILE A 28 33.986 31.453 17.621 1.00 32.01 H new ATOM 0 HG23 ILE A 28 33.172 32.560 16.490 1.00 32.01 H new ATOM 0 HD11 ILE A 28 29.184 31.159 16.105 1.00 62.24 H new ATOM 0 HD12 ILE A 28 30.008 30.056 17.233 1.00 62.24 H new ATOM 0 HD13 ILE A 28 30.342 31.804 17.293 1.00 62.24 H new ATOM 432 N GLY A 29 35.279 28.615 16.100 1.00 41.23 N ATOM 433 CA GLY A 29 36.525 28.233 16.739 1.00 52.23 C ATOM 434 C GLY A 29 37.681 28.167 15.761 1.00 4.11 C ATOM 435 O GLY A 29 38.838 28.346 16.145 1.00 72.33 O ATOM 0 H GLY A 29 34.678 27.835 15.832 1.00 41.23 H new ATOM 0 HA2 GLY A 29 36.760 28.949 17.527 1.00 52.23 H new ATOM 0 HA3 GLY A 29 36.402 27.261 17.217 1.00 52.23 H new ATOM 439 N ILE A 30 37.370 27.908 14.496 1.00 42.55 N ATOM 440 CA ILE A 30 38.393 27.819 13.461 1.00 60.31 C ATOM 441 C ILE A 30 38.604 29.166 12.778 1.00 71.30 C ATOM 442 O ILE A 30 39.594 29.369 12.075 1.00 74.42 O ATOM 443 CB ILE A 30 38.026 26.768 12.396 1.00 22.14 C ATOM 444 CG1 ILE A 30 37.676 25.436 13.063 1.00 72.14 C ATOM 445 CG2 ILE A 30 39.172 26.589 11.412 1.00 24.31 C ATOM 446 CD1 ILE A 30 37.159 24.394 12.095 1.00 12.05 C ATOM 0 H ILE A 30 36.418 27.756 14.163 1.00 42.55 H new ATOM 0 HA ILE A 30 39.316 27.517 13.955 1.00 60.31 H new ATOM 0 HB ILE A 30 37.152 27.118 11.846 1.00 22.14 H new ATOM 0 HG12 ILE A 30 38.562 25.046 13.565 1.00 72.14 H new ATOM 0 HG13 ILE A 30 36.924 25.611 13.833 1.00 72.14 H new ATOM 0 HG21 ILE A 30 38.898 25.843 10.666 1.00 24.31 H new ATOM 0 HG22 ILE A 30 39.379 27.538 10.918 1.00 24.31 H new ATOM 0 HG23 ILE A 30 40.062 26.257 11.947 1.00 24.31 H new ATOM 0 HD11 ILE A 30 36.931 23.476 12.636 1.00 12.05 H new ATOM 0 HD12 ILE A 30 36.255 24.764 11.611 1.00 12.05 H new ATOM 0 HD13 ILE A 30 37.918 24.191 11.340 1.00 12.05 H new ATOM 458 N SER A 31 37.667 30.084 12.991 1.00 2.35 N ATOM 459 CA SER A 31 37.749 31.412 12.395 1.00 50.40 C ATOM 460 C SER A 31 38.064 32.465 13.454 1.00 54.04 C ATOM 461 O SER A 31 38.173 33.653 13.150 1.00 11.23 O ATOM 462 CB SER A 31 36.437 31.759 11.689 1.00 52.21 C ATOM 463 OG SER A 31 36.626 31.878 10.290 1.00 65.14 O ATOM 0 H SER A 31 36.842 29.932 13.572 1.00 2.35 H new ATOM 0 HA SER A 31 38.557 31.405 11.663 1.00 50.40 H new ATOM 0 HB2 SER A 31 35.695 30.987 11.894 1.00 52.21 H new ATOM 0 HB3 SER A 31 36.043 32.694 12.087 1.00 52.21 H new ATOM 0 HG SER A 31 35.772 32.098 9.862 1.00 65.14 H new ATOM 469 N ASP A 32 38.208 32.020 14.697 1.00 71.42 N ATOM 470 CA ASP A 32 38.511 32.922 15.802 1.00 61.32 C ATOM 471 C ASP A 32 39.700 33.816 15.463 1.00 30.41 C ATOM 472 O ASP A 32 40.542 33.481 14.630 1.00 24.51 O ATOM 473 CB ASP A 32 38.803 32.124 17.074 1.00 51.21 C ATOM 474 CG ASP A 32 37.634 32.127 18.040 1.00 62.13 C ATOM 475 OD1 ASP A 32 36.932 33.157 18.119 1.00 74.44 O ATOM 476 OD2 ASP A 32 37.422 31.099 18.716 1.00 53.01 O ATOM 0 H ASP A 32 38.120 31.040 14.965 1.00 71.42 H new ATOM 0 HA ASP A 32 37.640 33.555 15.972 1.00 61.32 H new ATOM 0 HB2 ASP A 32 39.047 31.096 16.807 1.00 51.21 H new ATOM 0 HB3 ASP A 32 39.680 32.542 17.568 1.00 51.21 H new ATOM 481 N PRO A 33 39.771 34.981 16.122 1.00 11.54 N ATOM 482 CA PRO A 33 40.852 35.948 15.907 1.00 30.14 C ATOM 483 C PRO A 33 42.190 35.450 16.445 1.00 54.54 C ATOM 484 O PRO A 33 43.212 35.537 15.765 1.00 11.40 O ATOM 485 CB PRO A 33 40.387 37.180 16.688 1.00 30.32 C ATOM 486 CG PRO A 33 39.479 36.641 17.739 1.00 1.45 C ATOM 487 CD PRO A 33 38.802 35.446 17.129 1.00 74.21 C ATOM 0 HA PRO A 33 41.024 36.138 14.848 1.00 30.14 H new ATOM 0 HB2 PRO A 33 41.231 37.711 17.128 1.00 30.32 H new ATOM 0 HB3 PRO A 33 39.868 37.887 16.041 1.00 30.32 H new ATOM 0 HG2 PRO A 33 40.039 36.359 18.631 1.00 1.45 H new ATOM 0 HG3 PRO A 33 38.748 37.390 18.045 1.00 1.45 H new ATOM 0 HD2 PRO A 33 38.596 34.677 17.874 1.00 74.21 H new ATOM 0 HD3 PRO A 33 37.848 35.713 16.675 1.00 74.21 H new ATOM 495 N GLN A 34 42.174 34.929 17.667 1.00 2.11 N ATOM 496 CA GLN A 34 43.387 34.418 18.294 1.00 2.14 C ATOM 497 C GLN A 34 44.087 33.411 17.387 1.00 14.31 C ATOM 498 O GLN A 34 45.304 33.241 17.454 1.00 23.43 O ATOM 499 CB GLN A 34 43.056 33.767 19.639 1.00 42.34 C ATOM 500 CG GLN A 34 42.674 34.765 20.720 1.00 52.12 C ATOM 501 CD GLN A 34 42.454 34.109 22.068 1.00 33.54 C ATOM 502 OE1 GLN A 34 43.012 33.049 22.354 1.00 31.14 O ATOM 503 NE2 GLN A 34 41.637 34.736 22.906 1.00 12.03 N ATOM 0 H GLN A 34 41.335 34.850 18.242 1.00 2.11 H new ATOM 0 HA GLN A 34 44.061 35.258 18.461 1.00 2.14 H new ATOM 0 HB2 GLN A 34 42.236 33.063 19.500 1.00 42.34 H new ATOM 0 HB3 GLN A 34 43.918 33.191 19.976 1.00 42.34 H new ATOM 0 HG2 GLN A 34 43.459 35.516 20.809 1.00 52.12 H new ATOM 0 HG3 GLN A 34 41.765 35.288 20.422 1.00 52.12 H new ATOM 0 HE21 GLN A 34 41.196 35.613 22.628 1.00 12.03 H new ATOM 0 HE22 GLN A 34 41.451 34.341 23.828 1.00 12.03 H new ATOM 512 N HIS A 35 43.309 32.746 16.539 1.00 53.10 N ATOM 513 CA HIS A 35 43.854 31.756 15.617 1.00 31.45 C ATOM 514 C HIS A 35 45.022 32.335 14.826 1.00 43.32 C ATOM 515 O HIS A 35 46.042 31.673 14.631 1.00 54.25 O ATOM 516 CB HIS A 35 42.767 31.266 14.660 1.00 20.11 C ATOM 517 CG HIS A 35 42.776 29.783 14.452 1.00 30.20 C ATOM 518 ND1 HIS A 35 41.709 29.091 13.919 1.00 52.11 N ATOM 519 CD2 HIS A 35 43.732 28.859 14.707 1.00 34.31 C ATOM 520 CE1 HIS A 35 42.007 27.806 13.857 1.00 70.32 C ATOM 521 NE2 HIS A 35 43.229 27.638 14.329 1.00 42.14 N ATOM 0 H HIS A 35 42.299 32.875 16.471 1.00 53.10 H new ATOM 0 HA HIS A 35 44.218 30.912 16.203 1.00 31.45 H new ATOM 0 HB2 HIS A 35 41.793 31.564 15.047 1.00 20.11 H new ATOM 0 HB3 HIS A 35 42.893 31.760 13.697 1.00 20.11 H new ATOM 0 HD1 HIS A 35 40.827 29.507 13.619 1.00 52.11 H new ATOM 0 HD2 HIS A 35 44.708 29.047 15.129 1.00 34.31 H new ATOM 0 HE1 HIS A 35 41.361 27.025 13.484 1.00 70.32 H new ATOM 529 N ARG A 36 44.866 33.575 14.372 1.00 62.41 N ATOM 530 CA ARG A 36 45.907 34.242 13.600 1.00 42.22 C ATOM 531 C ARG A 36 47.165 34.440 14.441 1.00 41.35 C ATOM 532 O ARG A 36 48.283 34.358 13.932 1.00 41.24 O ATOM 533 CB ARG A 36 45.405 35.594 13.088 1.00 70.51 C ATOM 534 CG ARG A 36 44.811 35.533 11.690 1.00 30.22 C ATOM 535 CD ARG A 36 45.608 36.378 10.709 1.00 51.10 C ATOM 536 NE ARG A 36 45.702 35.748 9.395 1.00 43.23 N ATOM 537 CZ ARG A 36 46.396 36.259 8.383 1.00 32.42 C ATOM 538 NH1 ARG A 36 47.053 37.400 8.535 1.00 55.33 N ATOM 539 NH2 ARG A 36 46.434 35.626 7.217 1.00 13.23 N ATOM 0 H ARG A 36 44.029 34.137 14.526 1.00 62.41 H new ATOM 0 HA ARG A 36 46.156 33.608 12.749 1.00 42.22 H new ATOM 0 HB2 ARG A 36 44.652 35.977 13.777 1.00 70.51 H new ATOM 0 HB3 ARG A 36 46.232 36.304 13.092 1.00 70.51 H new ATOM 0 HG2 ARG A 36 44.790 34.498 11.347 1.00 30.22 H new ATOM 0 HG3 ARG A 36 43.778 35.881 11.717 1.00 30.22 H new ATOM 0 HD2 ARG A 36 45.139 37.357 10.609 1.00 51.10 H new ATOM 0 HD3 ARG A 36 46.610 36.544 11.104 1.00 51.10 H new ATOM 0 HE ARG A 36 45.208 34.868 9.246 1.00 43.23 H new ATOM 0 HH11 ARG A 36 47.027 37.888 9.430 1.00 55.33 H new ATOM 0 HH12 ARG A 36 47.585 37.790 7.757 1.00 55.33 H new ATOM 0 HH21 ARG A 36 45.931 34.747 7.097 1.00 13.23 H new ATOM 0 HH22 ARG A 36 46.967 36.019 6.441 1.00 13.23 H new ATOM 553 N ARG A 37 46.974 34.702 15.729 1.00 20.04 N ATOM 554 CA ARG A 37 48.093 34.914 16.640 1.00 33.41 C ATOM 555 C ARG A 37 48.782 33.593 16.971 1.00 73.10 C ATOM 556 O ARG A 37 49.993 33.549 17.187 1.00 60.23 O ATOM 557 CB ARG A 37 47.610 35.586 17.927 1.00 63.22 C ATOM 558 CG ARG A 37 47.456 37.093 17.806 1.00 51.04 C ATOM 559 CD ARG A 37 47.982 37.808 19.040 1.00 2.02 C ATOM 560 NE ARG A 37 47.089 38.879 19.475 1.00 20.41 N ATOM 561 CZ ARG A 37 45.939 38.666 20.104 1.00 34.22 C ATOM 562 NH1 ARG A 37 45.544 37.428 20.371 1.00 40.40 N ATOM 563 NH2 ARG A 37 45.180 39.692 20.468 1.00 5.14 N ATOM 0 H ARG A 37 46.055 34.773 16.166 1.00 20.04 H new ATOM 0 HA ARG A 37 48.813 35.566 16.146 1.00 33.41 H new ATOM 0 HB2 ARG A 37 46.652 35.153 18.215 1.00 63.22 H new ATOM 0 HB3 ARG A 37 48.314 35.364 18.729 1.00 63.22 H new ATOM 0 HG2 ARG A 37 47.992 37.445 16.924 1.00 51.04 H new ATOM 0 HG3 ARG A 37 46.405 37.342 17.661 1.00 51.04 H new ATOM 0 HD2 ARG A 37 48.107 37.089 19.850 1.00 2.02 H new ATOM 0 HD3 ARG A 37 48.967 38.222 18.826 1.00 2.02 H new ATOM 0 HE ARG A 37 47.364 39.843 19.285 1.00 20.41 H new ATOM 0 HH11 ARG A 37 46.124 36.636 20.093 1.00 40.40 H new ATOM 0 HH12 ARG A 37 44.660 37.268 20.854 1.00 40.40 H new ATOM 0 HH21 ARG A 37 45.480 40.646 20.265 1.00 5.14 H new ATOM 0 HH22 ARG A 37 44.297 39.527 20.951 1.00 5.14 H new ATOM 577 N LYS A 38 48.002 32.518 17.010 1.00 55.12 N ATOM 578 CA LYS A 38 48.535 31.195 17.313 1.00 11.55 C ATOM 579 C LYS A 38 49.136 30.552 16.068 1.00 42.21 C ATOM 580 O LYS A 38 49.982 29.661 16.163 1.00 13.53 O ATOM 581 CB LYS A 38 47.434 30.298 17.883 1.00 24.34 C ATOM 582 CG LYS A 38 47.847 29.555 19.143 1.00 73.04 C ATOM 583 CD LYS A 38 47.072 30.042 20.356 1.00 61.31 C ATOM 584 CE LYS A 38 47.541 31.419 20.801 1.00 70.51 C ATOM 585 NZ LYS A 38 48.811 31.348 21.576 1.00 15.41 N ATOM 0 H LYS A 38 46.997 32.537 16.835 1.00 55.12 H new ATOM 0 HA LYS A 38 49.323 31.310 18.057 1.00 11.55 H new ATOM 0 HB2 LYS A 38 46.557 30.907 18.101 1.00 24.34 H new ATOM 0 HB3 LYS A 38 47.138 29.573 17.124 1.00 24.34 H new ATOM 0 HG2 LYS A 38 47.680 28.486 19.008 1.00 73.04 H new ATOM 0 HG3 LYS A 38 48.915 29.691 19.313 1.00 73.04 H new ATOM 0 HD2 LYS A 38 46.009 30.078 20.119 1.00 61.31 H new ATOM 0 HD3 LYS A 38 47.193 29.333 21.175 1.00 61.31 H new ATOM 0 HE2 LYS A 38 47.684 32.054 19.927 1.00 70.51 H new ATOM 0 HE3 LYS A 38 46.768 31.886 21.412 1.00 70.51 H new ATOM 0 HZ1 LYS A 38 49.098 32.306 21.861 1.00 15.41 H new ATOM 0 HZ2 LYS A 38 48.668 30.763 22.424 1.00 15.41 H new ATOM 0 HZ3 LYS A 38 49.555 30.926 20.985 1.00 15.41 H new ATOM 599 N LEU A 39 48.696 31.009 14.901 1.00 43.23 N ATOM 600 CA LEU A 39 49.193 30.479 13.635 1.00 14.14 C ATOM 601 C LEU A 39 50.422 31.251 13.166 1.00 31.25 C ATOM 602 O LEU A 39 51.226 30.743 12.384 1.00 60.41 O ATOM 603 CB LEU A 39 48.098 30.544 12.569 1.00 62.34 C ATOM 604 CG LEU A 39 48.235 29.559 11.407 1.00 52.24 C ATOM 605 CD1 LEU A 39 47.354 28.340 11.633 1.00 0.42 C ATOM 606 CD2 LEU A 39 47.883 30.236 10.090 1.00 41.31 C ATOM 0 H LEU A 39 47.996 31.745 14.804 1.00 43.23 H new ATOM 0 HA LEU A 39 49.479 29.439 13.791 1.00 14.14 H new ATOM 0 HB2 LEU A 39 47.137 30.373 13.053 1.00 62.34 H new ATOM 0 HB3 LEU A 39 48.074 31.555 12.162 1.00 62.34 H new ATOM 0 HG LEU A 39 49.272 29.228 11.357 1.00 52.24 H new ATOM 0 HD11 LEU A 39 47.465 27.651 10.796 1.00 0.42 H new ATOM 0 HD12 LEU A 39 47.652 27.842 12.555 1.00 0.42 H new ATOM 0 HD13 LEU A 39 46.313 28.653 11.710 1.00 0.42 H new ATOM 0 HD21 LEU A 39 47.986 29.521 9.274 1.00 41.31 H new ATOM 0 HD22 LEU A 39 46.855 30.596 10.129 1.00 41.31 H new ATOM 0 HD23 LEU A 39 48.556 31.077 9.922 1.00 41.31 H new ATOM 618 N LEU A 40 50.563 32.480 13.651 1.00 31.40 N ATOM 619 CA LEU A 40 51.696 33.322 13.284 1.00 61.45 C ATOM 620 C LEU A 40 52.977 32.834 13.954 1.00 15.41 C ATOM 621 O LEU A 40 54.012 32.691 13.305 1.00 40.23 O ATOM 622 CB LEU A 40 51.424 34.776 13.673 1.00 20.44 C ATOM 623 CG LEU A 40 52.499 35.789 13.278 1.00 73.11 C ATOM 624 CD1 LEU A 40 52.579 35.919 11.765 1.00 55.12 C ATOM 625 CD2 LEU A 40 52.218 37.141 13.917 1.00 31.13 C ATOM 0 H LEU A 40 49.907 32.915 14.299 1.00 31.40 H new ATOM 0 HA LEU A 40 51.828 33.261 12.204 1.00 61.45 H new ATOM 0 HB2 LEU A 40 50.481 35.082 13.220 1.00 20.44 H new ATOM 0 HB3 LEU A 40 51.289 34.823 14.754 1.00 20.44 H new ATOM 0 HG LEU A 40 53.461 35.430 13.643 1.00 73.11 H new ATOM 0 HD11 LEU A 40 53.349 36.644 11.502 1.00 55.12 H new ATOM 0 HD12 LEU A 40 52.828 34.951 11.329 1.00 55.12 H new ATOM 0 HD13 LEU A 40 51.617 36.255 11.377 1.00 55.12 H new ATOM 0 HD21 LEU A 40 52.993 37.850 13.625 1.00 31.13 H new ATOM 0 HD22 LEU A 40 51.247 37.507 13.582 1.00 31.13 H new ATOM 0 HD23 LEU A 40 52.212 37.036 15.002 1.00 31.13 H new ATOM 637 N GLN A 41 52.897 32.580 15.256 1.00 34.21 N ATOM 638 CA GLN A 41 54.049 32.107 16.014 1.00 43.03 C ATOM 639 C GLN A 41 54.414 30.680 15.616 1.00 13.35 C ATOM 640 O GLN A 41 55.559 30.257 15.768 1.00 42.04 O ATOM 641 CB GLN A 41 53.762 32.174 17.515 1.00 71.44 C ATOM 642 CG GLN A 41 54.849 32.876 18.312 1.00 41.14 C ATOM 643 CD GLN A 41 56.195 32.189 18.195 1.00 61.43 C ATOM 644 OE1 GLN A 41 57.057 32.613 17.424 1.00 30.24 O ATOM 645 NE2 GLN A 41 56.383 31.120 18.961 1.00 40.42 N ATOM 0 H GLN A 41 52.047 32.694 15.808 1.00 34.21 H new ATOM 0 HA GLN A 41 54.894 32.756 15.785 1.00 43.03 H new ATOM 0 HB2 GLN A 41 52.816 32.692 17.673 1.00 71.44 H new ATOM 0 HB3 GLN A 41 53.639 31.161 17.898 1.00 71.44 H new ATOM 0 HG2 GLN A 41 54.940 33.906 17.966 1.00 41.14 H new ATOM 0 HG3 GLN A 41 54.556 32.917 19.361 1.00 41.14 H new ATOM 0 HE21 GLN A 41 55.641 30.803 19.586 1.00 40.42 H new ATOM 0 HE22 GLN A 41 57.269 30.616 18.925 1.00 40.42 H new ATOM 654 N ALA A 42 53.431 29.944 15.108 1.00 22.54 N ATOM 655 CA ALA A 42 53.649 28.565 14.688 1.00 20.01 C ATOM 656 C ALA A 42 54.175 28.504 13.258 1.00 21.41 C ATOM 657 O ALA A 42 54.921 27.593 12.900 1.00 73.34 O ATOM 658 CB ALA A 42 52.361 27.765 14.813 1.00 12.23 C ATOM 0 H ALA A 42 52.477 30.279 14.977 1.00 22.54 H new ATOM 0 HA ALA A 42 54.401 28.126 15.344 1.00 20.01 H new ATOM 0 HB1 ALA A 42 52.539 26.737 14.496 1.00 12.23 H new ATOM 0 HB2 ALA A 42 52.028 27.772 15.851 1.00 12.23 H new ATOM 0 HB3 ALA A 42 51.593 28.212 14.182 1.00 12.23 H new ATOM 664 N ALA A 43 53.781 29.479 12.445 1.00 22.43 N ATOM 665 CA ALA A 43 54.214 29.536 11.055 1.00 64.43 C ATOM 666 C ALA A 43 55.579 30.206 10.932 1.00 72.42 C ATOM 667 O ALA A 43 56.304 29.986 9.961 1.00 34.33 O ATOM 668 CB ALA A 43 53.185 30.272 10.211 1.00 54.21 C ATOM 0 H ALA A 43 53.163 30.240 12.726 1.00 22.43 H new ATOM 0 HA ALA A 43 54.305 28.514 10.687 1.00 64.43 H new ATOM 0 HB1 ALA A 43 53.522 30.307 9.175 1.00 54.21 H new ATOM 0 HB2 ALA A 43 52.230 29.750 10.265 1.00 54.21 H new ATOM 0 HB3 ALA A 43 53.065 31.288 10.588 1.00 54.21 H new ATOM 674 N ARG A 44 55.922 31.024 11.921 1.00 41.21 N ATOM 675 CA ARG A 44 57.199 31.728 11.922 1.00 70.21 C ATOM 676 C ARG A 44 58.357 30.753 12.116 1.00 72.04 C ATOM 677 O ARG A 44 59.423 30.963 11.540 1.00 63.30 O ATOM 678 CB ARG A 44 57.221 32.788 13.025 1.00 73.32 C ATOM 679 CG ARG A 44 56.592 34.109 12.612 1.00 21.35 C ATOM 680 CD ARG A 44 57.537 35.275 12.856 1.00 50.14 C ATOM 681 NE ARG A 44 57.341 36.349 11.886 1.00 44.33 N ATOM 682 CZ ARG A 44 58.160 37.388 11.764 1.00 4.14 C ATOM 683 NH1 ARG A 44 59.225 37.492 12.548 1.00 61.04 N ATOM 684 NH2 ARG A 44 57.915 38.325 10.858 1.00 43.43 N ATOM 0 H ARG A 44 55.334 31.216 12.732 1.00 41.21 H new ATOM 0 HA ARG A 44 57.316 32.217 10.955 1.00 70.21 H new ATOM 0 HB2 ARG A 44 56.695 32.402 13.899 1.00 73.32 H new ATOM 0 HB3 ARG A 44 58.253 32.965 13.327 1.00 73.32 H new ATOM 0 HG2 ARG A 44 56.324 34.071 11.556 1.00 21.35 H new ATOM 0 HG3 ARG A 44 55.669 34.264 13.170 1.00 21.35 H new ATOM 0 HD2 ARG A 44 57.382 35.663 13.863 1.00 50.14 H new ATOM 0 HD3 ARG A 44 58.568 34.924 12.805 1.00 50.14 H new ATOM 0 HE ARG A 44 56.531 36.299 11.268 1.00 44.33 H new ATOM 0 HH11 ARG A 44 59.416 36.773 13.246 1.00 61.04 H new ATOM 0 HH12 ARG A 44 59.852 38.290 12.453 1.00 61.04 H new ATOM 0 HH21 ARG A 44 57.097 38.249 10.254 1.00 43.43 H new ATOM 0 HH22 ARG A 44 58.545 39.122 10.766 1.00 43.43 H new