USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 352 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 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.281 USER MOD Single : A 33 THR OG1 : rot 49:sc= 0.0809 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -158:sc= 0.133 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 176:sc= -0.245 (180deg=-0.286) USER MOD Single : A 52 HIS : no HD1:sc= -0.136 K(o=-0.14,f=-1.5) USER MOD Single : A 55 HIS : no HD1:sc= -0.38 X(o=-0.38,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 175:sc= 0.813 (180deg=0.736) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 5.860 -9.432 5.112 1.00 10.00 N ATOM 141 CA MET A 9 5.526 -9.529 6.552 1.00 10.00 C ATOM 142 C MET A 9 4.306 -8.645 6.899 1.00 10.00 C ATOM 143 O MET A 9 4.150 -7.555 6.334 1.00 50.00 O ATOM 144 CB MET A 9 6.753 -9.147 7.439 1.00 50.00 C ATOM 145 CG MET A 9 7.225 -7.687 7.311 1.00 50.00 C ATOM 146 SD MET A 9 8.657 -7.312 8.347 1.00 50.00 S ATOM 147 CE MET A 9 8.864 -5.557 8.036 1.00 75.00 C ATOM 0 HA MET A 9 5.265 -10.566 6.763 1.00 10.00 H new ATOM 0 HB2 MET A 9 6.502 -9.341 8.482 1.00 50.00 H new ATOM 0 HB3 MET A 9 7.584 -9.804 7.184 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.474 -7.482 6.270 1.00 50.00 H new ATOM 0 HG3 MET A 9 6.405 -7.021 7.580 1.00 50.00 H new ATOM 0 HE1 MET A 9 9.713 -5.184 8.609 1.00 75.00 H new ATOM 0 HE2 MET A 9 9.044 -5.395 6.973 1.00 75.00 H new ATOM 0 HE3 MET A 9 7.961 -5.025 8.336 1.00 75.00 H new ATOM 157 N VAL A 10 3.425 -9.159 7.795 1.00 10.00 N ATOM 158 CA VAL A 10 2.273 -8.389 8.307 1.00 10.00 C ATOM 159 C VAL A 10 2.810 -7.144 9.054 1.00 10.00 C ATOM 160 O VAL A 10 3.418 -7.264 10.118 1.00 50.00 O ATOM 161 CB VAL A 10 1.323 -9.274 9.229 1.00 50.00 C ATOM 162 CG1 VAL A 10 0.665 -10.422 8.432 1.00 50.00 C ATOM 163 CG2 VAL A 10 2.060 -9.851 10.459 1.00 50.00 C ATOM 0 H VAL A 10 3.495 -10.103 8.175 1.00 10.00 H new ATOM 0 HA VAL A 10 1.652 -8.070 7.470 1.00 10.00 H new ATOM 0 HB VAL A 10 0.545 -8.600 9.588 1.00 50.00 H new ATOM 0 HG11 VAL A 10 0.024 -11.004 9.094 1.00 50.00 H new ATOM 0 HG12 VAL A 10 0.067 -10.006 7.621 1.00 50.00 H new ATOM 0 HG13 VAL A 10 1.439 -11.067 8.017 1.00 50.00 H new ATOM 0 HG21 VAL A 10 1.366 -10.446 11.053 1.00 50.00 H new ATOM 0 HG22 VAL A 10 2.885 -10.481 10.126 1.00 50.00 H new ATOM 0 HG23 VAL A 10 2.449 -9.034 11.066 1.00 50.00 H new ATOM 173 N GLY A 11 2.632 -5.953 8.462 1.00 10.00 N ATOM 174 CA GLY A 11 3.288 -4.743 8.960 1.00 10.00 C ATOM 175 C GLY A 11 4.255 -4.114 7.984 1.00 10.00 C ATOM 176 O GLY A 11 5.042 -3.243 8.398 1.00 50.00 O ATOM 0 H GLY A 11 2.042 -5.806 7.643 1.00 10.00 H new ATOM 0 HA2 GLY A 11 2.524 -4.010 9.220 1.00 10.00 H new ATOM 0 HA3 GLY A 11 3.823 -4.985 9.878 1.00 10.00 H new ATOM 180 N ASP A 12 4.242 -4.571 6.706 1.00 10.00 N ATOM 181 CA ASP A 12 5.128 -4.008 5.664 1.00 10.00 C ATOM 182 C ASP A 12 4.829 -2.496 5.495 1.00 10.00 C ATOM 183 O ASP A 12 3.749 -2.119 5.015 1.00 50.00 O ATOM 184 CB ASP A 12 4.937 -4.749 4.316 1.00 50.00 C ATOM 185 CG ASP A 12 5.929 -4.356 3.192 1.00 50.00 C ATOM 186 OD1 ASP A 12 6.872 -3.570 3.420 1.00 50.00 O ATOM 187 OD2 ASP A 12 5.729 -4.813 2.051 1.00 50.00 O ATOM 0 H ASP A 12 3.633 -5.320 6.378 1.00 10.00 H new ATOM 0 HA ASP A 12 6.164 -4.140 5.975 1.00 10.00 H new ATOM 0 HB2 ASP A 12 5.024 -5.821 4.495 1.00 50.00 H new ATOM 0 HB3 ASP A 12 3.923 -4.566 3.962 1.00 50.00 H new ATOM 192 N THR A 13 5.789 -1.652 5.916 1.00 10.00 N ATOM 193 CA THR A 13 5.622 -0.196 5.931 1.00 10.00 C ATOM 194 C THR A 13 5.707 0.347 4.500 1.00 10.00 C ATOM 195 O THR A 13 6.773 0.331 3.874 1.00 50.00 O ATOM 196 CB THR A 13 6.687 0.486 6.838 1.00 50.00 C ATOM 197 OG1 THR A 13 6.597 -0.074 8.161 1.00 50.00 O ATOM 198 CG2 THR A 13 6.503 2.022 6.904 1.00 50.00 C ATOM 0 H THR A 13 6.699 -1.965 6.254 1.00 10.00 H new ATOM 0 HA THR A 13 4.641 0.035 6.346 1.00 10.00 H new ATOM 0 HB THR A 13 7.671 0.299 6.407 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.265 0.348 8.741 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.269 2.453 7.549 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.593 2.443 5.902 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.517 2.253 7.308 1.00 50.00 H new ATOM 206 N VAL A 14 4.549 0.777 3.999 1.00 10.00 N ATOM 207 CA VAL A 14 4.361 1.283 2.636 1.00 10.00 C ATOM 208 C VAL A 14 3.590 2.612 2.678 1.00 10.00 C ATOM 209 O VAL A 14 3.101 3.046 3.732 1.00 50.00 O ATOM 210 CB VAL A 14 3.559 0.253 1.744 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.309 -1.094 1.605 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.123 0.040 2.292 1.00 50.00 C ATOM 0 H VAL A 14 3.688 0.784 4.546 1.00 10.00 H new ATOM 0 HA VAL A 14 5.347 1.431 2.196 1.00 10.00 H new ATOM 0 HB VAL A 14 3.479 0.683 0.745 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.724 -1.774 0.985 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.280 -0.923 1.140 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.451 -1.535 2.592 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.594 -0.673 1.659 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.176 -0.347 3.310 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.589 0.990 2.293 1.00 50.00 H new ATOM 222 N TRP A 15 3.489 3.237 1.511 1.00 10.00 N ATOM 223 CA TRP A 15 2.658 4.414 1.267 1.00 10.00 C ATOM 224 C TRP A 15 1.628 4.052 0.188 1.00 10.00 C ATOM 225 O TRP A 15 1.879 3.161 -0.636 1.00 50.00 O ATOM 226 CB TRP A 15 3.537 5.614 0.803 1.00 50.00 C ATOM 227 CG TRP A 15 4.546 6.109 1.829 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.454 6.026 3.194 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.782 6.800 1.564 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.545 6.603 3.780 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.374 7.088 2.807 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.444 7.198 0.401 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.592 7.758 2.922 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.654 7.863 0.514 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.217 8.137 1.767 1.00 50.00 C ATOM 0 H TRP A 15 3.998 2.931 0.682 1.00 10.00 H new ATOM 0 HA TRP A 15 2.150 4.712 2.184 1.00 10.00 H new ATOM 0 HB2 TRP A 15 4.073 5.324 -0.100 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.881 6.442 0.532 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.635 5.569 3.730 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.714 6.662 4.784 1.00 50.00 H new ATOM 0 HE3 TRP A 15 6.020 6.991 -0.570 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 8.025 7.970 3.888 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 8.173 8.176 -0.380 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.162 8.657 1.821 1.00 50.00 H new ATOM 246 N VAL A 16 0.485 4.749 0.181 1.00 10.00 N ATOM 247 CA VAL A 16 -0.558 4.577 -0.838 1.00 10.00 C ATOM 248 C VAL A 16 -0.521 5.797 -1.769 1.00 10.00 C ATOM 249 O VAL A 16 -0.847 6.932 -1.385 1.00 50.00 O ATOM 250 CB VAL A 16 -1.993 4.366 -0.215 1.00 50.00 C ATOM 251 CG1 VAL A 16 -3.122 4.487 -1.279 1.00 50.00 C ATOM 252 CG2 VAL A 16 -2.068 2.989 0.489 1.00 50.00 C ATOM 0 H VAL A 16 0.257 5.451 0.885 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.354 3.667 -1.402 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.151 5.160 0.515 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -4.090 4.334 -0.802 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.092 5.479 -1.730 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -2.976 3.733 -2.052 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -3.062 2.852 0.916 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.872 2.199 -0.236 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -1.323 2.945 1.283 1.00 50.00 H new ATOM 262 N ARG A 17 -0.038 5.500 -2.973 1.00 10.00 N ATOM 263 CA ARG A 17 0.163 6.414 -4.089 1.00 10.00 C ATOM 264 C ARG A 17 -1.179 6.588 -4.832 1.00 10.00 C ATOM 265 O ARG A 17 -1.540 5.789 -5.702 1.00 50.00 O ATOM 266 CB ARG A 17 1.253 5.746 -4.973 1.00 50.00 C ATOM 267 CG ARG A 17 1.672 6.459 -6.274 1.00 50.00 C ATOM 268 CD ARG A 17 2.594 5.544 -7.108 1.00 50.00 C ATOM 269 NE ARG A 17 3.116 6.171 -8.327 1.00 50.00 N ATOM 270 CZ ARG A 17 3.674 5.496 -9.350 1.00 50.00 C ATOM 271 NH1 ARG A 17 3.777 4.166 -9.317 1.00 75.00 N ATOM 272 NH2 ARG A 17 4.169 6.155 -10.381 1.00 75.00 N ATOM 0 H ARG A 17 0.242 4.548 -3.208 1.00 10.00 H new ATOM 0 HA ARG A 17 0.486 7.411 -3.789 1.00 10.00 H new ATOM 0 HB2 ARG A 17 2.146 5.618 -4.361 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.902 4.749 -5.238 1.00 50.00 H new ATOM 0 HG2 ARG A 17 0.788 6.723 -6.854 1.00 50.00 H new ATOM 0 HG3 ARG A 17 2.188 7.390 -6.038 1.00 50.00 H new ATOM 0 HD2 ARG A 17 3.432 5.228 -6.487 1.00 50.00 H new ATOM 0 HD3 ARG A 17 2.043 4.644 -7.382 1.00 50.00 H new ATOM 0 HE ARG A 17 3.052 7.186 -8.405 1.00 50.00 H new ATOM 0 HH11 ARG A 17 3.431 3.648 -8.510 1.00 75.00 H new ATOM 0 HH12 ARG A 17 4.202 3.668 -10.099 1.00 75.00 H new ATOM 0 HH21 ARG A 17 4.129 7.174 -10.402 1.00 75.00 H new ATOM 0 HH22 ARG A 17 4.592 5.645 -11.157 1.00 75.00 H new ATOM 286 N ARG A 18 -1.948 7.610 -4.442 1.00 10.00 N ATOM 287 CA ARG A 18 -3.329 7.796 -4.919 1.00 10.00 C ATOM 288 C ARG A 18 -3.652 9.293 -5.064 1.00 10.00 C ATOM 289 O ARG A 18 -3.118 10.125 -4.323 1.00 50.00 O ATOM 290 CB ARG A 18 -4.315 7.105 -3.934 1.00 50.00 C ATOM 291 CG ARG A 18 -5.799 7.224 -4.335 1.00 50.00 C ATOM 292 CD ARG A 18 -6.770 6.568 -3.343 1.00 50.00 C ATOM 293 NE ARG A 18 -8.168 6.896 -3.664 1.00 75.00 N ATOM 294 CZ ARG A 18 -9.200 6.818 -2.812 1.00 75.00 C ATOM 295 NH1 ARG A 18 -9.028 6.416 -1.559 1.00 75.00 N ATOM 296 NH2 ARG A 18 -10.399 7.180 -3.209 1.00 75.00 N ATOM 0 H ARG A 18 -1.636 8.330 -3.790 1.00 10.00 H new ATOM 0 HA ARG A 18 -3.436 7.337 -5.902 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.055 6.049 -3.858 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.183 7.538 -2.942 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.054 8.279 -4.433 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -5.937 6.770 -5.316 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -6.635 5.487 -3.361 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -6.539 6.902 -2.331 1.00 50.00 H new ATOM 0 HE ARG A 18 -8.369 7.209 -4.614 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -8.098 6.160 -1.229 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -9.826 6.363 -0.926 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -10.541 7.518 -4.161 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -11.188 7.123 -2.565 1.00 75.00 H new ATOM 443 N ARG A 27 -0.489 11.162 -5.353 1.00 10.00 N ATOM 444 CA ARG A 27 0.074 11.666 -4.082 1.00 10.00 C ATOM 445 C ARG A 27 0.134 10.540 -3.037 1.00 10.00 C ATOM 446 O ARG A 27 -0.858 9.844 -2.809 1.00 50.00 O ATOM 447 CB ARG A 27 -0.788 12.843 -3.556 1.00 50.00 C ATOM 448 CG ARG A 27 -0.274 13.507 -2.256 1.00 50.00 C ATOM 449 CD ARG A 27 -1.129 14.710 -1.822 1.00 50.00 C ATOM 450 NE ARG A 27 -1.206 15.755 -2.870 1.00 50.00 N ATOM 451 CZ ARG A 27 -1.050 17.077 -2.680 1.00 75.00 C ATOM 452 NH1 ARG A 27 -0.799 17.575 -1.469 1.00 75.00 N ATOM 453 NH2 ARG A 27 -1.157 17.895 -3.714 1.00 75.00 N ATOM 0 HA ARG A 27 1.089 12.021 -4.262 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -0.849 13.604 -4.334 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -1.802 12.481 -3.384 1.00 50.00 H new ATOM 0 HG2 ARG A 27 -0.263 12.767 -1.456 1.00 50.00 H new ATOM 0 HG3 ARG A 27 0.756 13.833 -2.403 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -2.135 14.368 -1.579 1.00 50.00 H new ATOM 0 HD3 ARG A 27 -0.710 15.141 -0.913 1.00 50.00 H new ATOM 0 HE ARG A 27 -1.395 15.443 -3.823 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -0.722 16.950 -0.666 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -0.684 18.581 -1.345 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -1.356 17.521 -4.642 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -1.041 18.900 -3.583 1.00 75.00 H new ATOM 467 N TRP A 28 1.298 10.379 -2.394 1.00 10.00 N ATOM 468 CA TRP A 28 1.496 9.347 -1.364 1.00 10.00 C ATOM 469 C TRP A 28 0.885 9.790 -0.020 1.00 10.00 C ATOM 470 O TRP A 28 0.889 10.980 0.317 1.00 50.00 O ATOM 471 CB TRP A 28 3.006 9.021 -1.193 1.00 50.00 C ATOM 472 CG TRP A 28 3.854 10.170 -0.669 1.00 50.00 C ATOM 473 CD1 TRP A 28 4.398 11.190 -1.398 1.00 50.00 C ATOM 474 CD2 TRP A 28 4.259 10.404 0.697 1.00 50.00 C ATOM 475 NE1 TRP A 28 5.128 12.018 -0.585 1.00 50.00 N ATOM 476 CE2 TRP A 28 5.054 11.560 0.705 1.00 50.00 C ATOM 477 CE3 TRP A 28 4.025 9.740 1.906 1.00 50.00 C ATOM 478 CZ2 TRP A 28 5.624 12.066 1.869 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.586 10.243 3.063 1.00 50.00 C ATOM 480 CH2 TRP A 28 5.380 11.396 3.038 1.00 50.00 C ATOM 0 H TRP A 28 2.122 10.953 -2.570 1.00 10.00 H new ATOM 0 HA TRP A 28 0.984 8.442 -1.692 1.00 10.00 H new ATOM 0 HB2 TRP A 28 3.105 8.175 -0.512 1.00 50.00 H new ATOM 0 HB3 TRP A 28 3.406 8.704 -2.156 1.00 50.00 H new ATOM 0 HD1 TRP A 28 4.271 11.324 -2.462 1.00 50.00 H new ATOM 0 HE1 TRP A 28 5.644 12.843 -0.891 1.00 50.00 H new ATOM 0 HE3 TRP A 28 3.416 8.849 1.934 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 6.237 12.955 1.851 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 4.410 9.739 4.002 1.00 50.00 H new ATOM 0 HH2 TRP A 28 5.808 11.764 3.959 1.00 50.00 H new ATOM 491 N LYS A 29 0.323 8.824 0.710 1.00 10.00 N ATOM 492 CA LYS A 29 -0.018 8.968 2.145 1.00 10.00 C ATOM 493 C LYS A 29 0.545 7.754 2.886 1.00 10.00 C ATOM 494 O LYS A 29 0.665 6.686 2.293 1.00 50.00 O ATOM 495 CB LYS A 29 -1.549 9.036 2.374 1.00 50.00 C ATOM 496 CG LYS A 29 -2.274 10.208 1.678 1.00 50.00 C ATOM 497 CD LYS A 29 -3.787 10.238 2.004 1.00 50.00 C ATOM 498 CE LYS A 29 -4.509 8.926 1.640 1.00 50.00 C ATOM 499 NZ LYS A 29 -4.394 8.597 0.193 1.00 75.00 N ATOM 0 H LYS A 29 0.086 7.909 0.328 1.00 10.00 H new ATOM 0 HA LYS A 29 0.411 9.899 2.515 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -1.992 8.102 2.029 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -1.736 9.101 3.446 1.00 50.00 H new ATOM 0 HG2 LYS A 29 -1.819 11.149 1.987 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -2.138 10.127 0.599 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -3.920 10.436 3.068 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -4.252 11.064 1.466 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -4.092 8.110 2.230 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -5.562 9.008 1.909 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -4.895 7.707 -0.002 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -4.815 9.362 -0.372 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -3.391 8.492 -0.060 1.00 75.00 H new ATOM 513 N GLY A 30 0.865 7.901 4.175 1.00 10.00 N ATOM 514 CA GLY A 30 1.388 6.781 4.946 1.00 10.00 C ATOM 515 C GLY A 30 1.486 7.080 6.441 1.00 10.00 C ATOM 516 O GLY A 30 1.029 8.139 6.890 1.00 50.00 O ATOM 0 H GLY A 30 0.771 8.773 4.696 1.00 10.00 H new ATOM 0 HA2 GLY A 30 0.746 5.913 4.796 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.376 6.517 4.568 1.00 10.00 H new ATOM 520 N PRO A 31 2.074 6.147 7.254 1.00 10.00 N ATOM 521 CA PRO A 31 2.588 4.838 6.784 1.00 10.00 C ATOM 522 C PRO A 31 1.531 3.702 6.898 1.00 10.00 C ATOM 523 O PRO A 31 1.121 3.313 8.004 1.00 50.00 O ATOM 524 CB PRO A 31 3.788 4.619 7.734 1.00 50.00 C ATOM 525 CG PRO A 31 3.381 5.266 9.041 1.00 50.00 C ATOM 526 CD PRO A 31 2.312 6.316 8.711 1.00 50.00 C ATOM 0 HA PRO A 31 2.851 4.826 5.726 1.00 10.00 H new ATOM 0 HB2 PRO A 31 3.996 3.557 7.868 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.695 5.074 7.335 1.00 50.00 H new ATOM 0 HG2 PRO A 31 2.989 4.521 9.734 1.00 50.00 H new ATOM 0 HG3 PRO A 31 4.240 5.730 9.525 1.00 50.00 H new ATOM 0 HD2 PRO A 31 1.400 6.151 9.285 1.00 50.00 H new ATOM 0 HD3 PRO A 31 2.657 7.323 8.944 1.00 50.00 H new ATOM 534 N TYR A 32 1.079 3.197 5.739 1.00 10.00 N ATOM 535 CA TYR A 32 0.169 2.037 5.663 1.00 10.00 C ATOM 536 C TYR A 32 0.965 0.748 5.908 1.00 10.00 C ATOM 537 O TYR A 32 2.183 0.729 5.725 1.00 50.00 O ATOM 538 CB TYR A 32 -0.542 1.994 4.287 1.00 50.00 C ATOM 539 CG TYR A 32 -1.588 3.100 4.079 1.00 50.00 C ATOM 540 CD1 TYR A 32 -1.211 4.397 3.724 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.960 2.844 4.238 1.00 50.00 C ATOM 542 CE1 TYR A 32 -2.150 5.389 3.530 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.901 3.838 4.041 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.491 5.109 3.691 1.00 50.00 C ATOM 545 OH TYR A 32 -4.426 6.102 3.488 1.00 50.00 O ATOM 0 H TYR A 32 1.332 3.579 4.828 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.599 2.130 6.431 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.209 2.069 3.501 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -1.028 1.025 4.173 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -0.163 4.628 3.599 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -3.286 1.853 4.519 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -1.835 6.384 3.252 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.952 3.621 4.160 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.324 5.741 3.641 1.00 50.00 H new ATOM 555 N THR A 33 0.279 -0.318 6.341 1.00 10.00 N ATOM 556 CA THR A 33 0.930 -1.598 6.676 1.00 10.00 C ATOM 557 C THR A 33 0.273 -2.764 5.911 1.00 10.00 C ATOM 558 O THR A 33 -0.894 -3.103 6.153 1.00 50.00 O ATOM 559 CB THR A 33 0.866 -1.847 8.223 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.488 -1.726 8.692 1.00 50.00 O ATOM 561 CG2 THR A 33 1.770 -0.868 9.006 1.00 50.00 C ATOM 0 H THR A 33 -0.733 -0.322 6.469 1.00 10.00 H new ATOM 0 HA THR A 33 1.976 -1.544 6.373 1.00 10.00 H new ATOM 0 HB THR A 33 1.231 -2.859 8.400 1.00 50.00 H new ATOM 0 HG1 THR A 33 -1.080 -2.261 8.123 1.00 50.00 H new ATOM 0 HG21 THR A 33 1.694 -1.077 10.073 1.00 50.00 H new ATOM 0 HG22 THR A 33 2.804 -0.991 8.685 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.450 0.156 8.813 1.00 50.00 H new ATOM 569 N VAL A 34 1.037 -3.362 4.975 1.00 10.00 N ATOM 570 CA VAL A 34 0.592 -4.530 4.197 1.00 10.00 C ATOM 571 C VAL A 34 0.623 -5.780 5.092 1.00 10.00 C ATOM 572 O VAL A 34 1.666 -6.101 5.693 1.00 50.00 O ATOM 573 CB VAL A 34 1.482 -4.772 2.914 1.00 50.00 C ATOM 574 CG1 VAL A 34 0.987 -5.986 2.091 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.554 -3.509 2.033 1.00 50.00 C ATOM 0 H VAL A 34 1.978 -3.048 4.739 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.424 -4.332 3.855 1.00 10.00 H new ATOM 0 HB VAL A 34 2.489 -4.999 3.265 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.626 -6.118 1.218 1.00 50.00 H new ATOM 0 HG12 VAL A 34 1.025 -6.884 2.708 1.00 50.00 H new ATOM 0 HG13 VAL A 34 -0.039 -5.812 1.767 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.174 -3.710 1.159 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.550 -3.233 1.710 1.00 50.00 H new ATOM 0 HG23 VAL A 34 1.989 -2.690 2.606 1.00 50.00 H new ATOM 585 N LEU A 35 -0.544 -6.438 5.192 1.00 10.00 N ATOM 586 CA LEU A 35 -0.731 -7.681 5.950 1.00 10.00 C ATOM 587 C LEU A 35 -0.542 -8.901 5.024 1.00 10.00 C ATOM 588 O LEU A 35 -0.053 -9.949 5.447 1.00 50.00 O ATOM 589 CB LEU A 35 -2.146 -7.693 6.596 1.00 50.00 C ATOM 590 CG LEU A 35 -2.456 -6.517 7.583 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.897 -6.600 8.132 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.429 -6.468 8.734 1.00 50.00 C ATOM 0 H LEU A 35 -1.398 -6.113 4.739 1.00 10.00 H new ATOM 0 HA LEU A 35 0.015 -7.736 6.743 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.889 -7.678 5.798 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.272 -8.634 7.131 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.372 -5.589 7.017 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -4.075 -5.768 8.813 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.605 -6.550 7.305 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -4.029 -7.541 8.666 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.671 -5.641 9.402 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.460 -7.405 9.290 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.430 -6.323 8.324 1.00 50.00 H new ATOM 604 N LEU A 36 -0.934 -8.744 3.753 1.00 10.00 N ATOM 605 CA LEU A 36 -0.852 -9.820 2.749 1.00 10.00 C ATOM 606 C LEU A 36 -0.637 -9.213 1.362 1.00 10.00 C ATOM 607 O LEU A 36 -1.165 -8.146 1.060 1.00 50.00 O ATOM 608 CB LEU A 36 -2.145 -10.674 2.762 1.00 50.00 C ATOM 609 CG LEU A 36 -2.209 -11.886 1.770 1.00 50.00 C ATOM 610 CD1 LEU A 36 -1.163 -12.961 2.123 1.00 50.00 C ATOM 611 CD2 LEU A 36 -3.634 -12.479 1.712 1.00 50.00 C ATOM 0 H LEU A 36 -1.316 -7.871 3.390 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.010 -10.467 2.993 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.288 -11.056 3.773 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -2.987 -10.016 2.548 1.00 50.00 H new ATOM 0 HG LEU A 36 -1.964 -11.514 0.775 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -1.236 -13.786 1.415 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -0.164 -12.527 2.073 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -1.348 -13.331 3.131 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -3.651 -13.318 1.017 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -3.925 -12.824 2.704 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -4.333 -11.714 1.374 1.00 50.00 H new ATOM 623 N THR A 37 0.140 -9.908 0.535 1.00 10.00 N ATOM 624 CA THR A 37 0.364 -9.541 -0.857 1.00 10.00 C ATOM 625 C THR A 37 -0.342 -10.564 -1.749 1.00 10.00 C ATOM 626 O THR A 37 -0.417 -11.747 -1.407 1.00 50.00 O ATOM 627 CB THR A 37 1.894 -9.484 -1.209 1.00 50.00 C ATOM 628 OG1 THR A 37 2.505 -10.771 -1.043 1.00 50.00 O ATOM 629 CG2 THR A 37 2.630 -8.459 -0.330 1.00 50.00 C ATOM 0 H THR A 37 0.637 -10.752 0.818 1.00 10.00 H new ATOM 0 HA THR A 37 -0.041 -8.543 -1.024 1.00 10.00 H new ATOM 0 HB THR A 37 1.973 -9.178 -2.252 1.00 50.00 H new ATOM 0 HG1 THR A 37 3.457 -10.713 -1.269 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.687 -8.443 -0.597 1.00 50.00 H new ATOM 0 HG22 THR A 37 2.201 -7.470 -0.488 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.525 -8.737 0.719 1.00 50.00 H new ATOM 637 N THR A 38 -0.877 -10.085 -2.853 1.00 10.00 N ATOM 638 CA THR A 38 -1.532 -10.888 -3.891 1.00 10.00 C ATOM 639 C THR A 38 -0.999 -10.333 -5.247 1.00 10.00 C ATOM 640 O THR A 38 -0.581 -9.163 -5.274 1.00 50.00 O ATOM 641 CB THR A 38 -3.099 -10.737 -3.737 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.496 -11.108 -2.398 1.00 50.00 O ATOM 643 CG2 THR A 38 -3.911 -11.575 -4.743 1.00 50.00 C ATOM 0 H THR A 38 -0.873 -9.088 -3.070 1.00 10.00 H new ATOM 0 HA THR A 38 -1.316 -11.954 -3.822 1.00 10.00 H new ATOM 0 HB THR A 38 -3.320 -9.690 -3.943 1.00 50.00 H new ATOM 0 HG1 THR A 38 -4.445 -11.352 -2.394 1.00 50.00 H new ATOM 0 HG21 THR A 38 -4.976 -11.417 -4.572 1.00 50.00 H new ATOM 0 HG22 THR A 38 -3.657 -11.271 -5.758 1.00 50.00 H new ATOM 0 HG23 THR A 38 -3.675 -12.631 -4.611 1.00 50.00 H new ATOM 651 N PRO A 39 -0.870 -11.163 -6.349 1.00 10.00 N ATOM 652 CA PRO A 39 -0.465 -10.673 -7.697 1.00 10.00 C ATOM 653 C PRO A 39 -1.138 -9.329 -8.096 1.00 10.00 C ATOM 654 O PRO A 39 -2.349 -9.277 -8.361 1.00 50.00 O ATOM 655 CB PRO A 39 -0.884 -11.842 -8.653 1.00 50.00 C ATOM 656 CG PRO A 39 -1.501 -12.906 -7.768 1.00 50.00 C ATOM 657 CD PRO A 39 -0.989 -12.639 -6.367 1.00 50.00 C ATOM 0 HA PRO A 39 0.600 -10.442 -7.739 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -1.596 -11.497 -9.402 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -0.021 -12.234 -9.191 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -2.589 -12.857 -7.801 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -1.217 -13.904 -8.103 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -1.681 -13.000 -5.606 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -0.031 -13.126 -6.185 1.00 50.00 H new ATOM 665 N THR A 40 -0.317 -8.254 -8.057 1.00 10.00 N ATOM 666 CA THR A 40 -0.670 -6.886 -8.483 1.00 10.00 C ATOM 667 C THR A 40 -1.836 -6.274 -7.638 1.00 10.00 C ATOM 668 O THR A 40 -2.559 -5.366 -8.088 1.00 50.00 O ATOM 669 CB THR A 40 -0.964 -6.866 -10.032 1.00 50.00 C ATOM 670 OG1 THR A 40 0.025 -7.667 -10.713 1.00 50.00 O ATOM 671 CG2 THR A 40 -0.916 -5.452 -10.635 1.00 50.00 C ATOM 0 H THR A 40 0.642 -8.321 -7.716 1.00 10.00 H new ATOM 0 HA THR A 40 0.186 -6.239 -8.293 1.00 10.00 H new ATOM 0 HB THR A 40 -1.972 -7.259 -10.164 1.00 50.00 H new ATOM 0 HG1 THR A 40 -0.155 -7.659 -11.676 1.00 50.00 H new ATOM 0 HG21 THR A 40 -1.126 -5.505 -11.703 1.00 50.00 H new ATOM 0 HG22 THR A 40 -1.662 -4.824 -10.149 1.00 50.00 H new ATOM 0 HG23 THR A 40 0.075 -5.024 -10.481 1.00 50.00 H new ATOM 679 N ALA A 41 -1.959 -6.737 -6.373 1.00 10.00 N ATOM 680 CA ALA A 41 -2.998 -6.272 -5.427 1.00 10.00 C ATOM 681 C ALA A 41 -2.558 -6.585 -3.989 1.00 10.00 C ATOM 682 O ALA A 41 -2.295 -7.729 -3.669 1.00 50.00 O ATOM 683 CB ALA A 41 -4.344 -6.948 -5.743 1.00 50.00 C ATOM 0 H ALA A 41 -1.339 -7.445 -5.979 1.00 10.00 H new ATOM 0 HA ALA A 41 -3.126 -5.194 -5.530 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -5.101 -6.598 -5.041 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.648 -6.696 -6.759 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.238 -8.029 -5.653 1.00 50.00 H new ATOM 689 N LEU A 42 -2.486 -5.576 -3.113 1.00 10.00 N ATOM 690 CA LEU A 42 -1.989 -5.747 -1.735 1.00 10.00 C ATOM 691 C LEU A 42 -3.137 -5.570 -0.732 1.00 10.00 C ATOM 692 O LEU A 42 -3.881 -4.577 -0.797 1.00 50.00 O ATOM 693 CB LEU A 42 -0.840 -4.737 -1.449 1.00 50.00 C ATOM 694 CG LEU A 42 0.336 -4.720 -2.485 1.00 50.00 C ATOM 695 CD1 LEU A 42 1.450 -3.752 -2.057 1.00 50.00 C ATOM 696 CD2 LEU A 42 0.906 -6.132 -2.741 1.00 50.00 C ATOM 0 H LEU A 42 -2.768 -4.621 -3.334 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.592 -6.756 -1.624 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -1.268 -3.736 -1.399 1.00 50.00 H new ATOM 0 HB3 LEU A 42 -0.427 -4.957 -0.465 1.00 50.00 H new ATOM 0 HG LEU A 42 -0.082 -4.361 -3.426 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.249 -3.766 -2.798 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.045 -2.743 -1.979 1.00 50.00 H new ATOM 0 HD13 LEU A 42 1.847 -4.059 -1.090 1.00 50.00 H new ATOM 0 HD21 LEU A 42 1.718 -6.071 -3.465 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.284 -6.547 -1.806 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.119 -6.777 -3.132 1.00 50.00 H new ATOM 708 N LYS A 43 -3.287 -6.557 0.175 1.00 10.00 N ATOM 709 CA LYS A 43 -4.245 -6.488 1.280 1.00 10.00 C ATOM 710 C LYS A 43 -3.565 -5.750 2.443 1.00 10.00 C ATOM 711 O LYS A 43 -2.647 -6.281 3.094 1.00 50.00 O ATOM 712 CB LYS A 43 -4.706 -7.907 1.731 1.00 50.00 C ATOM 713 CG LYS A 43 -5.891 -7.884 2.730 1.00 50.00 C ATOM 714 CD LYS A 43 -6.309 -9.283 3.236 1.00 50.00 C ATOM 715 CE LYS A 43 -5.326 -9.874 4.262 1.00 50.00 C ATOM 716 NZ LYS A 43 -5.233 -9.041 5.492 1.00 75.00 N ATOM 0 H LYS A 43 -2.744 -7.421 0.156 1.00 10.00 H new ATOM 0 HA LYS A 43 -5.139 -5.956 0.955 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -4.994 -8.483 0.852 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.864 -8.425 2.190 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.621 -7.265 3.585 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.748 -7.410 2.251 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -7.299 -9.219 3.686 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -6.389 -9.961 2.386 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -5.645 -10.881 4.530 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -4.339 -9.962 3.809 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -4.613 -9.510 6.183 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -4.840 -8.109 5.251 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -6.181 -8.922 5.903 1.00 75.00 H new ATOM 730 N VAL A 44 -4.022 -4.519 2.676 1.00 10.00 N ATOM 731 CA VAL A 44 -3.427 -3.576 3.637 1.00 10.00 C ATOM 732 C VAL A 44 -4.442 -3.298 4.763 1.00 10.00 C ATOM 733 O VAL A 44 -5.658 -3.360 4.528 1.00 50.00 O ATOM 734 CB VAL A 44 -3.041 -2.229 2.899 1.00 50.00 C ATOM 735 CG1 VAL A 44 -2.374 -1.212 3.848 1.00 50.00 C ATOM 736 CG2 VAL A 44 -2.145 -2.502 1.658 1.00 50.00 C ATOM 0 H VAL A 44 -4.835 -4.137 2.193 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.522 -4.007 4.066 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.973 -1.782 2.554 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -2.128 -0.305 3.295 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -3.060 -0.968 4.659 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.462 -1.643 4.261 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.897 -1.558 1.173 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -1.228 -2.999 1.974 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.681 -3.141 0.956 1.00 50.00 H new ATOM 746 N ASP A 45 -3.942 -3.028 5.983 1.00 10.00 N ATOM 747 CA ASP A 45 -4.774 -2.562 7.104 1.00 10.00 C ATOM 748 C ASP A 45 -5.414 -1.202 6.742 1.00 10.00 C ATOM 749 O ASP A 45 -4.734 -0.322 6.210 1.00 50.00 O ATOM 750 CB ASP A 45 -3.920 -2.444 8.394 1.00 50.00 C ATOM 751 CG ASP A 45 -4.709 -1.891 9.600 1.00 50.00 C ATOM 752 OD1 ASP A 45 -5.517 -2.631 10.186 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.538 -0.715 9.968 1.00 50.00 O ATOM 0 H ASP A 45 -2.954 -3.127 6.217 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.568 -3.285 7.290 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -3.522 -3.426 8.649 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -3.067 -1.795 8.198 1.00 50.00 H new ATOM 758 N GLY A 46 -6.727 -1.070 6.994 1.00 10.00 N ATOM 759 CA GLY A 46 -7.480 0.152 6.686 1.00 10.00 C ATOM 760 C GLY A 46 -8.203 0.099 5.345 1.00 10.00 C ATOM 761 O GLY A 46 -9.034 0.967 5.055 1.00 50.00 O ATOM 0 H GLY A 46 -7.293 -1.807 7.416 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -8.210 0.329 7.476 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -6.796 1.001 6.688 1.00 10.00 H new ATOM 765 N ILE A 47 -7.878 -0.916 4.521 1.00 10.00 N ATOM 766 CA ILE A 47 -8.449 -1.095 3.168 1.00 10.00 C ATOM 767 C ILE A 47 -9.621 -2.105 3.199 1.00 10.00 C ATOM 768 O ILE A 47 -9.654 -2.995 4.050 1.00 50.00 O ATOM 769 CB ILE A 47 -7.320 -1.554 2.165 1.00 50.00 C ATOM 770 CG1 ILE A 47 -6.174 -0.483 2.112 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.863 -1.869 0.750 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.604 0.930 1.736 1.00 50.00 C ATOM 0 H ILE A 47 -7.207 -1.641 4.776 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.848 -0.142 2.821 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.911 -2.490 2.545 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.690 -0.448 3.088 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.423 -0.817 1.396 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -7.041 -2.179 0.105 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.598 -2.672 0.813 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -8.334 -0.978 0.334 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.733 1.586 1.730 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -7.058 0.921 0.745 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -7.329 1.296 2.464 1.00 50.00 H new ATOM 784 N ALA A 48 -10.582 -1.932 2.263 1.00 10.00 N ATOM 785 CA ALA A 48 -11.771 -2.800 2.125 1.00 10.00 C ATOM 786 C ALA A 48 -11.379 -4.279 1.905 1.00 10.00 C ATOM 787 O ALA A 48 -11.892 -5.168 2.597 1.00 50.00 O ATOM 788 CB ALA A 48 -12.648 -2.294 0.967 1.00 50.00 C ATOM 0 H ALA A 48 -10.552 -1.178 1.576 1.00 10.00 H new ATOM 0 HA ALA A 48 -12.337 -2.753 3.055 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.524 -2.935 0.867 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.968 -1.272 1.172 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -12.075 -2.316 0.040 1.00 50.00 H new ATOM 794 N ALA A 49 -10.484 -4.529 0.921 1.00 10.00 N ATOM 795 CA ALA A 49 -9.912 -5.870 0.689 1.00 10.00 C ATOM 796 C ALA A 49 -8.512 -5.783 0.047 1.00 10.00 C ATOM 797 O ALA A 49 -7.532 -6.230 0.629 1.00 50.00 O ATOM 798 CB ALA A 49 -10.870 -6.717 -0.177 1.00 50.00 C ATOM 0 H ALA A 49 -10.144 -3.816 0.276 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.794 -6.361 1.655 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.436 -7.704 -0.341 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.827 -6.822 0.335 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -11.024 -6.225 -1.137 1.00 50.00 H new ATOM 804 N TRP A 50 -8.426 -5.152 -1.139 1.00 10.00 N ATOM 805 CA TRP A 50 -7.153 -5.013 -1.895 1.00 10.00 C ATOM 806 C TRP A 50 -7.072 -3.644 -2.580 1.00 10.00 C ATOM 807 O TRP A 50 -8.097 -3.072 -2.973 1.00 50.00 O ATOM 808 CB TRP A 50 -6.988 -6.137 -2.972 1.00 50.00 C ATOM 809 CG TRP A 50 -6.691 -7.517 -2.414 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.474 -7.988 -2.004 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.615 -8.600 -2.232 1.00 50.00 C ATOM 812 NE1 TRP A 50 -5.590 -9.277 -1.555 1.00 50.00 N ATOM 813 CE2 TRP A 50 -6.890 -9.681 -1.687 1.00 50.00 C ATOM 814 CE3 TRP A 50 -8.980 -8.760 -2.463 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -7.489 -10.895 -1.371 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -9.574 -9.969 -2.155 1.00 50.00 C ATOM 817 CH2 TRP A 50 -8.827 -11.025 -1.611 1.00 50.00 C ATOM 0 H TRP A 50 -9.227 -4.725 -1.603 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.345 -5.107 -1.170 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.901 -6.189 -3.565 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -6.183 -5.854 -3.651 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.553 -7.424 -2.030 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -4.829 -9.844 -1.182 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.565 -7.951 -2.876 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -6.916 -11.708 -0.950 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -10.630 -10.103 -2.336 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -9.319 -11.958 -1.378 1.00 50.00 H new ATOM 828 N ILE A 51 -5.837 -3.139 -2.694 1.00 10.00 N ATOM 829 CA ILE A 51 -5.488 -1.992 -3.549 1.00 10.00 C ATOM 830 C ILE A 51 -4.551 -2.505 -4.649 1.00 10.00 C ATOM 831 O ILE A 51 -3.578 -3.199 -4.346 1.00 50.00 O ATOM 832 CB ILE A 51 -4.775 -0.836 -2.728 1.00 50.00 C ATOM 833 CG1 ILE A 51 -5.760 -0.187 -1.707 1.00 50.00 C ATOM 834 CG2 ILE A 51 -4.148 0.244 -3.650 1.00 50.00 C ATOM 835 CD1 ILE A 51 -6.987 0.479 -2.318 1.00 50.00 C ATOM 0 H ILE A 51 -5.038 -3.520 -2.188 1.00 10.00 H new ATOM 0 HA ILE A 51 -6.399 -1.566 -3.970 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.957 -1.299 -2.176 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -6.094 -0.956 -1.010 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -5.216 0.556 -1.125 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -3.673 1.012 -3.040 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -3.402 -0.218 -4.297 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -4.928 0.698 -4.262 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -7.606 0.898 -1.525 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -6.671 1.276 -2.991 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -7.563 -0.260 -2.875 1.00 50.00 H new ATOM 847 N HIS A 52 -4.856 -2.171 -5.918 1.00 10.00 N ATOM 848 CA HIS A 52 -3.985 -2.486 -7.065 1.00 10.00 C ATOM 849 C HIS A 52 -2.585 -1.890 -6.805 1.00 10.00 C ATOM 850 O HIS A 52 -2.474 -0.692 -6.572 1.00 50.00 O ATOM 851 CB HIS A 52 -4.613 -1.920 -8.364 1.00 50.00 C ATOM 852 CG HIS A 52 -3.897 -2.302 -9.634 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.785 -1.639 -10.109 1.00 50.00 N ATOM 854 CD2 HIS A 52 -4.145 -3.292 -10.519 1.00 50.00 C ATOM 855 CE1 HIS A 52 -2.390 -2.206 -11.234 1.00 50.00 C ATOM 856 NE2 HIS A 52 -3.198 -3.209 -11.497 1.00 50.00 N ATOM 0 H HIS A 52 -5.710 -1.677 -6.175 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.885 -3.565 -7.186 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.646 -2.262 -8.430 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.641 -0.833 -8.293 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -4.945 -4.015 -10.463 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -1.547 -1.898 -11.835 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -3.128 -3.828 -12.305 1.00 50.00 H new ATOM 865 N ALA A 53 -1.551 -2.755 -6.842 1.00 10.00 N ATOM 866 CA ALA A 53 -0.188 -2.475 -6.310 1.00 10.00 C ATOM 867 C ALA A 53 0.510 -1.248 -6.938 1.00 10.00 C ATOM 868 O ALA A 53 1.459 -0.729 -6.356 1.00 50.00 O ATOM 869 CB ALA A 53 0.686 -3.737 -6.437 1.00 50.00 C ATOM 0 H ALA A 53 -1.634 -3.687 -7.249 1.00 10.00 H new ATOM 0 HA ALA A 53 -0.317 -2.211 -5.260 1.00 10.00 H new ATOM 0 HB1 ALA A 53 1.683 -3.530 -6.047 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.236 -4.550 -5.868 1.00 50.00 H new ATOM 0 HB3 ALA A 53 0.759 -4.025 -7.486 1.00 50.00 H new ATOM 875 N ALA A 54 0.044 -0.793 -8.118 1.00 10.00 N ATOM 876 CA ALA A 54 0.541 0.446 -8.763 1.00 10.00 C ATOM 877 C ALA A 54 0.230 1.706 -7.922 1.00 10.00 C ATOM 878 O ALA A 54 0.900 2.734 -8.054 1.00 50.00 O ATOM 879 CB ALA A 54 -0.060 0.574 -10.168 1.00 50.00 C ATOM 0 H ALA A 54 -0.684 -1.269 -8.651 1.00 10.00 H new ATOM 0 HA ALA A 54 1.626 0.373 -8.836 1.00 10.00 H new ATOM 0 HB1 ALA A 54 0.307 1.486 -10.639 1.00 50.00 H new ATOM 0 HB2 ALA A 54 0.232 -0.288 -10.768 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -1.147 0.615 -10.096 1.00 50.00 H new ATOM 885 N HIS A 55 -0.798 1.598 -7.072 1.00 10.00 N ATOM 886 CA HIS A 55 -1.232 2.663 -6.148 1.00 10.00 C ATOM 887 C HIS A 55 -0.642 2.452 -4.742 1.00 10.00 C ATOM 888 O HIS A 55 -1.110 3.051 -3.773 1.00 50.00 O ATOM 889 CB HIS A 55 -2.781 2.703 -6.073 1.00 50.00 C ATOM 890 CG HIS A 55 -3.442 2.961 -7.392 1.00 50.00 C ATOM 891 ND1 HIS A 55 -3.522 4.216 -7.952 1.00 50.00 N ATOM 892 CD2 HIS A 55 -4.047 2.122 -8.265 1.00 50.00 C ATOM 893 CE1 HIS A 55 -4.146 4.138 -9.111 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.472 2.879 -9.323 1.00 50.00 N ATOM 0 H HIS A 55 -1.365 0.753 -7.003 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.865 3.615 -6.531 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -3.141 1.754 -5.676 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -3.082 3.478 -5.368 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -4.171 1.055 -8.149 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -4.354 4.965 -9.774 1.00 50.00 H new ATOM 0 HE2 HIS A 55 -4.963 2.525 -10.144 1.00 50.00 H new ATOM 903 N VAL A 56 0.376 1.585 -4.644 1.00 10.00 N ATOM 904 CA VAL A 56 1.144 1.356 -3.406 1.00 10.00 C ATOM 905 C VAL A 56 2.645 1.412 -3.763 1.00 10.00 C ATOM 906 O VAL A 56 3.027 1.132 -4.907 1.00 50.00 O ATOM 907 CB VAL A 56 0.807 -0.038 -2.728 1.00 50.00 C ATOM 908 CG1 VAL A 56 1.524 -0.193 -1.364 1.00 50.00 C ATOM 909 CG2 VAL A 56 -0.713 -0.254 -2.557 1.00 50.00 C ATOM 0 H VAL A 56 0.695 1.016 -5.428 1.00 10.00 H new ATOM 0 HA VAL A 56 0.876 2.127 -2.684 1.00 10.00 H new ATOM 0 HB VAL A 56 1.178 -0.806 -3.406 1.00 50.00 H new ATOM 0 HG11 VAL A 56 1.271 -1.159 -0.928 1.00 50.00 H new ATOM 0 HG12 VAL A 56 2.602 -0.133 -1.511 1.00 50.00 H new ATOM 0 HG13 VAL A 56 1.204 0.604 -0.692 1.00 50.00 H new ATOM 0 HG21 VAL A 56 -0.893 -1.222 -2.089 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -1.124 0.535 -1.928 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -1.196 -0.228 -3.534 1.00 50.00 H new ATOM 919 N LYS A 57 3.479 1.798 -2.799 1.00 10.00 N ATOM 920 CA LYS A 57 4.933 1.844 -2.963 1.00 10.00 C ATOM 921 C LYS A 57 5.580 1.632 -1.590 1.00 10.00 C ATOM 922 O LYS A 57 5.176 2.288 -0.634 1.00 50.00 O ATOM 923 CB LYS A 57 5.357 3.221 -3.528 1.00 50.00 C ATOM 924 CG LYS A 57 6.864 3.344 -3.850 1.00 50.00 C ATOM 925 CD LYS A 57 7.302 4.793 -4.131 1.00 50.00 C ATOM 926 CE LYS A 57 7.161 5.688 -2.883 1.00 50.00 C ATOM 927 NZ LYS A 57 7.946 5.158 -1.731 1.00 75.00 N ATOM 0 H LYS A 57 3.163 2.090 -1.874 1.00 10.00 H new ATOM 0 HA LYS A 57 5.254 1.067 -3.657 1.00 10.00 H new ATOM 0 HB2 LYS A 57 4.787 3.419 -4.436 1.00 50.00 H new ATOM 0 HB3 LYS A 57 5.088 3.994 -2.808 1.00 50.00 H new ATOM 0 HG2 LYS A 57 7.442 2.951 -3.014 1.00 50.00 H new ATOM 0 HG3 LYS A 57 7.097 2.725 -4.717 1.00 50.00 H new ATOM 0 HD2 LYS A 57 8.339 4.800 -4.468 1.00 50.00 H new ATOM 0 HD3 LYS A 57 6.700 5.203 -4.942 1.00 50.00 H new ATOM 0 HE2 LYS A 57 7.498 6.697 -3.119 1.00 50.00 H new ATOM 0 HE3 LYS A 57 6.110 5.760 -2.604 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 7.895 5.829 -0.938 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 7.553 4.242 -1.435 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 8.938 5.033 -2.015 1.00 75.00 H new ATOM 941 N ALA A 58 6.592 0.747 -1.507 1.00 10.00 N ATOM 942 CA ALA A 58 7.302 0.453 -0.238 1.00 10.00 C ATOM 943 C ALA A 58 7.974 1.718 0.341 1.00 10.00 C ATOM 944 O ALA A 58 8.341 2.637 -0.402 1.00 50.00 O ATOM 945 CB ALA A 58 8.331 -0.670 -0.453 1.00 50.00 C ATOM 0 H ALA A 58 6.941 0.218 -2.306 1.00 10.00 H new ATOM 0 HA ALA A 58 6.566 0.115 0.492 1.00 10.00 H new ATOM 0 HB1 ALA A 58 8.846 -0.877 0.485 1.00 50.00 H new ATOM 0 HB2 ALA A 58 7.821 -1.571 -0.793 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.057 -0.359 -1.204 1.00 50.00 H new ATOM 951 N ALA A 59 8.119 1.752 1.667 1.00 10.00 N ATOM 952 CA ALA A 59 8.693 2.896 2.404 1.00 10.00 C ATOM 953 C ALA A 59 9.796 2.407 3.351 1.00 10.00 C ATOM 954 O ALA A 59 9.908 1.200 3.610 1.00 50.00 O ATOM 955 CB ALA A 59 7.574 3.623 3.178 1.00 50.00 C ATOM 0 H ALA A 59 7.840 0.980 2.273 1.00 10.00 H new ATOM 0 HA ALA A 59 9.140 3.600 1.702 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.997 4.467 3.722 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.822 3.984 2.477 1.00 50.00 H new ATOM 0 HB3 ALA A 59 7.111 2.932 3.883 1.00 50.00 H new