USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 143 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: A 40 CYS SG : rot -143:sc= -3.8! USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= 0.171 USER MOD Set 2.1: A 22 TYR OH : rot 30:sc= 0.0844 USER MOD Set 2.2: A 24 GLN : amide:sc= -1.09 K(o=-0.51,f=-1.7!) USER MOD Set 2.3: A 36 THR OG1 : rot 22:sc= 0.494 USER MOD Set 3.1: A 21 THR OG1 : rot 180:sc= 0.0935 USER MOD Set 3.2: A 41 ASN :FLIP amide:sc= -0.689 F(o=-6.6!,f=-0.6) USER MOD Single : A 19 ASN : amide:sc= -0.532 X(o=-0.53,f=-0.17) USER MOD Single : A 20 CYS SG : rot 160:sc= -1.35 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 19 5.715 0.425 8.004 1.00 0.00 N ATOM 279 CA ASN A 19 4.525 0.745 8.857 1.00 0.00 C ATOM 280 C ASN A 19 3.559 1.475 7.938 1.00 0.00 C ATOM 281 O ASN A 19 3.237 2.644 8.043 1.00 0.00 O ATOM 282 CB ASN A 19 5.027 1.589 10.018 1.00 0.00 C ATOM 283 CG ASN A 19 3.896 1.859 11.009 1.00 0.00 C ATOM 284 OD1 ASN A 19 3.256 0.954 11.509 1.00 0.00 O ATOM 285 ND2 ASN A 19 3.620 3.091 11.328 1.00 0.00 N ATOM 0 HA ASN A 19 4.013 -0.116 9.287 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.846 1.075 10.522 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.425 2.533 9.645 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.872 3.291 11.992 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.152 3.856 10.914 1.00 0.00 H new ATOM 292 N CYS A 20 3.140 0.651 7.025 1.00 0.00 N ATOM 293 CA CYS A 20 2.192 1.021 5.952 1.00 0.00 C ATOM 294 C CYS A 20 0.961 0.117 5.969 1.00 0.00 C ATOM 295 O CYS A 20 1.051 -1.042 6.326 1.00 0.00 O ATOM 296 CB CYS A 20 2.965 0.889 4.644 1.00 0.00 C ATOM 297 SG CYS A 20 4.393 1.984 4.466 1.00 0.00 S ATOM 0 H CYS A 20 3.439 -0.323 6.982 1.00 0.00 H new ATOM 0 HA CYS A 20 1.818 2.036 6.084 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.306 -0.142 4.547 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.280 1.078 3.817 1.00 0.00 H new ATOM 0 HG CYS A 20 5.193 1.509 3.558 1.00 0.00 H new ATOM 303 N THR A 21 -0.126 0.719 5.566 1.00 0.00 N ATOM 304 CA THR A 21 -1.468 0.041 5.480 1.00 0.00 C ATOM 305 C THR A 21 -1.807 -0.046 3.982 1.00 0.00 C ATOM 306 O THR A 21 -1.432 0.836 3.236 1.00 0.00 O ATOM 307 CB THR A 21 -2.547 0.881 6.193 1.00 0.00 C ATOM 308 OG1 THR A 21 -2.317 0.686 7.580 1.00 0.00 O ATOM 309 CG2 THR A 21 -3.970 0.328 5.951 1.00 0.00 C ATOM 0 H THR A 21 -0.145 1.698 5.279 1.00 0.00 H new ATOM 0 HA THR A 21 -1.438 -0.940 5.955 1.00 0.00 H new ATOM 0 HB THR A 21 -2.489 1.910 5.838 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.974 1.199 8.096 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.696 0.952 6.472 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.186 0.335 4.883 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.032 -0.693 6.327 1.00 0.00 H new ATOM 317 N TYR A 22 -2.494 -1.079 3.557 1.00 0.00 N ATOM 318 CA TYR A 22 -2.837 -1.181 2.096 1.00 0.00 C ATOM 319 C TYR A 22 -4.335 -1.447 1.884 1.00 0.00 C ATOM 320 O TYR A 22 -5.047 -1.782 2.811 1.00 0.00 O ATOM 321 CB TYR A 22 -1.940 -2.309 1.476 1.00 0.00 C ATOM 322 CG TYR A 22 -2.398 -3.756 1.745 1.00 0.00 C ATOM 323 CD1 TYR A 22 -3.046 -4.180 2.884 1.00 0.00 C ATOM 324 CD2 TYR A 22 -2.126 -4.683 0.770 1.00 0.00 C ATOM 325 CE1 TYR A 22 -3.414 -5.494 3.037 1.00 0.00 C ATOM 326 CE2 TYR A 22 -2.487 -5.994 0.915 1.00 0.00 C ATOM 327 CZ TYR A 22 -3.138 -6.417 2.054 1.00 0.00 C ATOM 328 OH TYR A 22 -3.513 -7.738 2.208 1.00 0.00 O ATOM 0 H TYR A 22 -2.828 -1.844 4.143 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.636 -0.235 1.593 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.893 -2.158 0.398 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.926 -2.192 1.859 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.268 -3.470 3.667 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.617 -4.371 -0.130 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.924 -5.806 3.936 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.261 -6.703 0.132 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.321 -7.786 2.761 1.00 0.00 H new ATOM 338 N THR A 23 -4.755 -1.283 0.654 1.00 0.00 N ATOM 339 CA THR A 23 -6.188 -1.503 0.271 1.00 0.00 C ATOM 340 C THR A 23 -6.248 -2.538 -0.851 1.00 0.00 C ATOM 341 O THR A 23 -5.383 -2.571 -1.705 1.00 0.00 O ATOM 342 CB THR A 23 -6.806 -0.173 -0.213 1.00 0.00 C ATOM 343 OG1 THR A 23 -6.562 0.768 0.825 1.00 0.00 O ATOM 344 CG2 THR A 23 -8.343 -0.281 -0.240 1.00 0.00 C ATOM 0 H THR A 23 -4.153 -1.000 -0.119 1.00 0.00 H new ATOM 0 HA THR A 23 -6.750 -1.862 1.133 1.00 0.00 H new ATOM 0 HB THR A 23 -6.400 0.084 -1.191 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.933 1.639 0.571 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.768 0.662 -0.583 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.640 -1.081 -0.919 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.710 -0.501 0.762 1.00 0.00 H new ATOM 352 N GLN A 24 -7.293 -3.328 -0.789 1.00 0.00 N ATOM 353 CA GLN A 24 -7.557 -4.421 -1.775 1.00 0.00 C ATOM 354 C GLN A 24 -8.922 -4.226 -2.467 1.00 0.00 C ATOM 355 O GLN A 24 -9.923 -4.752 -2.022 1.00 0.00 O ATOM 356 CB GLN A 24 -7.488 -5.740 -0.973 1.00 0.00 C ATOM 357 CG GLN A 24 -6.051 -5.909 -0.370 1.00 0.00 C ATOM 358 CD GLN A 24 -5.135 -6.638 -1.363 1.00 0.00 C ATOM 359 OE1 GLN A 24 -5.178 -6.428 -2.560 1.00 0.00 O ATOM 360 NE2 GLN A 24 -4.279 -7.505 -0.896 1.00 0.00 N ATOM 0 H GLN A 24 -8.004 -3.254 -0.061 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.824 -4.425 -2.581 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.230 -5.732 -0.175 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.724 -6.585 -1.620 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.633 -4.931 -0.131 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.105 -6.470 0.563 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.235 -7.689 0.106 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.654 -7.999 -1.533 1.00 0.00 H new ATOM 533 N THR A 36 -3.609 -4.024 -5.680 1.00 0.00 N ATOM 534 CA THR A 36 -3.027 -3.660 -4.352 1.00 0.00 C ATOM 535 C THR A 36 -2.451 -2.227 -4.315 1.00 0.00 C ATOM 536 O THR A 36 -1.489 -1.936 -5.005 1.00 0.00 O ATOM 537 CB THR A 36 -1.929 -4.714 -4.034 1.00 0.00 C ATOM 538 OG1 THR A 36 -2.491 -5.997 -4.292 1.00 0.00 O ATOM 539 CG2 THR A 36 -1.704 -4.779 -2.530 1.00 0.00 C ATOM 0 HA THR A 36 -3.815 -3.667 -3.598 1.00 0.00 H new ATOM 0 HB THR A 36 -1.032 -4.464 -4.601 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.251 -5.904 -4.904 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.934 -5.518 -2.309 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.384 -3.802 -2.167 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.633 -5.063 -2.035 1.00 0.00 H new ATOM 547 N PHE A 37 -3.062 -1.379 -3.514 1.00 0.00 N ATOM 548 CA PHE A 37 -2.635 0.037 -3.349 1.00 0.00 C ATOM 549 C PHE A 37 -2.037 0.139 -1.935 1.00 0.00 C ATOM 550 O PHE A 37 -2.531 -0.530 -1.052 1.00 0.00 O ATOM 551 CB PHE A 37 -3.844 0.928 -3.444 1.00 0.00 C ATOM 552 CG PHE A 37 -4.753 0.650 -4.667 1.00 0.00 C ATOM 553 CD1 PHE A 37 -4.258 0.396 -5.940 1.00 0.00 C ATOM 554 CD2 PHE A 37 -6.127 0.669 -4.482 1.00 0.00 C ATOM 555 CE1 PHE A 37 -5.124 0.169 -6.991 1.00 0.00 C ATOM 556 CE2 PHE A 37 -6.986 0.441 -5.537 1.00 0.00 C ATOM 557 CZ PHE A 37 -6.485 0.192 -6.792 1.00 0.00 C ATOM 0 H PHE A 37 -3.872 -1.631 -2.948 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.917 0.337 -4.112 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -4.435 0.815 -2.535 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.513 1.966 -3.482 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.191 0.376 -6.108 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -6.530 0.865 -3.499 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -4.730 -0.028 -7.977 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -8.054 0.458 -5.376 1.00 0.00 H new ATOM 0 HZ PHE A 37 -7.157 0.015 -7.619 1.00 0.00 H new ATOM 567 N VAL A 38 -1.030 0.958 -1.745 1.00 0.00 N ATOM 568 CA VAL A 38 -0.381 1.108 -0.403 1.00 0.00 C ATOM 569 C VAL A 38 -0.257 2.574 -0.001 1.00 0.00 C ATOM 570 O VAL A 38 0.153 3.395 -0.798 1.00 0.00 O ATOM 571 CB VAL A 38 1.033 0.477 -0.458 1.00 0.00 C ATOM 572 CG1 VAL A 38 1.576 0.217 0.970 1.00 0.00 C ATOM 573 CG2 VAL A 38 1.003 -0.819 -1.267 1.00 0.00 C ATOM 0 H VAL A 38 -0.623 1.540 -2.477 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.003 0.605 0.337 1.00 0.00 H new ATOM 0 HB VAL A 38 1.705 1.180 -0.951 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.570 -0.226 0.906 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.633 1.159 1.515 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.907 -0.465 1.495 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.003 -1.252 -1.298 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.316 -1.524 -0.799 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.668 -0.606 -2.282 1.00 0.00 H new ATOM 583 N VAL A 39 -0.607 2.837 1.229 1.00 0.00 N ATOM 584 CA VAL A 39 -0.541 4.208 1.798 1.00 0.00 C ATOM 585 C VAL A 39 0.180 4.052 3.139 1.00 0.00 C ATOM 586 O VAL A 39 -0.175 3.233 3.965 1.00 0.00 O ATOM 587 CB VAL A 39 -1.978 4.772 2.000 1.00 0.00 C ATOM 588 CG1 VAL A 39 -1.895 6.116 2.768 1.00 0.00 C ATOM 589 CG2 VAL A 39 -2.606 5.056 0.618 1.00 0.00 C ATOM 0 H VAL A 39 -0.947 2.131 1.882 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.019 4.905 1.143 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.576 4.049 2.555 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.899 6.515 2.912 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.427 5.952 3.739 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.301 6.827 2.194 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.613 5.451 0.750 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.997 5.786 0.085 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.652 4.132 0.042 1.00 0.00 H new ATOM 599 N CYS A 40 1.188 4.856 3.310 1.00 0.00 N ATOM 600 CA CYS A 40 1.981 4.809 4.576 1.00 0.00 C ATOM 601 C CYS A 40 1.306 5.585 5.704 1.00 0.00 C ATOM 602 O CYS A 40 0.754 6.649 5.517 1.00 0.00 O ATOM 603 CB CYS A 40 3.391 5.369 4.252 1.00 0.00 C ATOM 604 SG CYS A 40 4.327 6.204 5.551 1.00 0.00 S ATOM 0 H CYS A 40 1.501 5.547 2.629 1.00 0.00 H new ATOM 0 HA CYS A 40 2.054 3.783 4.937 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.999 4.539 3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.284 6.069 3.423 1.00 0.00 H new ATOM 0 HG CYS A 40 4.988 7.199 5.038 1.00 0.00 H new ATOM 610 N ASN A 41 1.383 4.987 6.862 1.00 0.00 N ATOM 611 CA ASN A 41 0.803 5.538 8.109 1.00 0.00 C ATOM 612 C ASN A 41 1.784 6.513 8.770 1.00 0.00 C ATOM 613 O ASN A 41 1.432 7.239 9.680 1.00 0.00 O ATOM 614 CB ASN A 41 0.598 4.451 9.105 1.00 0.00 C ATOM 615 CG ASN A 41 -0.084 3.181 8.627 1.00 0.00 C ATOM 616 OD1 ASN A 41 -0.195 2.866 7.373 1.00 0.00 O flip ATOM 617 ND2 ASN A 41 -0.535 2.413 9.448 1.00 0.00 N flip ATOM 0 H ASN A 41 1.851 4.091 6.993 1.00 0.00 H new ATOM 0 HA ASN A 41 -0.133 6.026 7.838 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.572 4.178 9.510 1.00 0.00 H new ATOM 0 HB3 ASN A 41 0.013 4.857 9.930 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -0.465 2.630 10.442 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -0.985 1.549 9.145 1.00 0.00 H new ATOM 624 N GLU A 42 2.987 6.481 8.276 1.00 0.00 N ATOM 625 CA GLU A 42 4.073 7.327 8.797 1.00 0.00 C ATOM 626 C GLU A 42 4.129 8.780 8.338 1.00 0.00 C ATOM 627 O GLU A 42 4.013 9.673 9.155 1.00 0.00 O ATOM 628 CB GLU A 42 5.381 6.570 8.456 1.00 0.00 C ATOM 629 CG GLU A 42 5.164 5.011 8.400 1.00 0.00 C ATOM 630 CD GLU A 42 6.515 4.260 8.411 1.00 0.00 C ATOM 631 OE1 GLU A 42 7.237 4.447 9.379 1.00 0.00 O ATOM 632 OE2 GLU A 42 6.749 3.535 7.454 1.00 0.00 O ATOM 0 H GLU A 42 3.264 5.877 7.502 1.00 0.00 H new ATOM 0 HA GLU A 42 3.898 7.462 9.864 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.761 6.918 7.495 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.140 6.804 9.203 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.561 4.694 9.251 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.607 4.750 7.500 1.00 0.00 H new ATOM 639 N CYS A 43 4.301 8.998 7.068 1.00 0.00 N ATOM 640 CA CYS A 43 4.369 10.377 6.524 1.00 0.00 C ATOM 641 C CYS A 43 3.290 10.463 5.469 1.00 0.00 C ATOM 642 O CYS A 43 2.979 11.540 4.994 1.00 0.00 O ATOM 643 CB CYS A 43 5.726 10.603 5.900 1.00 0.00 C ATOM 644 SG CYS A 43 6.171 9.451 4.580 1.00 0.00 S ATOM 0 H CYS A 43 4.399 8.261 6.369 1.00 0.00 H new ATOM 0 HA CYS A 43 4.225 11.130 7.299 1.00 0.00 H new ATOM 0 HB2 CYS A 43 5.760 11.617 5.502 1.00 0.00 H new ATOM 0 HB3 CYS A 43 6.482 10.543 6.683 1.00 0.00 H new ATOM 0 HG CYS A 43 7.352 9.748 4.125 1.00 0.00 H new ATOM 650 N GLY A 44 2.749 9.313 5.136 1.00 0.00 N ATOM 651 CA GLY A 44 1.682 9.331 4.102 1.00 0.00 C ATOM 652 C GLY A 44 2.231 9.315 2.666 1.00 0.00 C ATOM 653 O GLY A 44 1.955 10.199 1.879 1.00 0.00 O ATOM 0 H GLY A 44 2.992 8.400 5.521 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.031 8.468 4.245 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.067 10.220 4.239 1.00 0.00 H new ATOM 657 N ASN A 45 2.995 8.295 2.383 1.00 0.00 N ATOM 658 CA ASN A 45 3.622 8.086 1.043 1.00 0.00 C ATOM 659 C ASN A 45 2.533 7.213 0.419 1.00 0.00 C ATOM 660 O ASN A 45 2.131 6.238 1.016 1.00 0.00 O ATOM 661 CB ASN A 45 4.972 7.323 1.234 1.00 0.00 C ATOM 662 CG ASN A 45 5.834 7.257 -0.003 1.00 0.00 C ATOM 663 OD1 ASN A 45 5.500 7.734 -1.069 1.00 0.00 O ATOM 664 ND2 ASN A 45 6.982 6.654 0.132 1.00 0.00 N ATOM 0 H ASN A 45 3.220 7.564 3.058 1.00 0.00 H new ATOM 0 HA ASN A 45 3.879 8.968 0.457 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.538 7.806 2.031 1.00 0.00 H new ATOM 0 HB3 ASN A 45 4.757 6.307 1.566 1.00 0.00 H new ATOM 0 HD21 ASN A 45 7.615 6.577 -0.664 1.00 0.00 H new ATOM 0 HD22 ASN A 45 7.248 6.259 1.034 1.00 0.00 H new ATOM 671 N ARG A 46 2.071 7.575 -0.743 1.00 0.00 N ATOM 672 CA ARG A 46 1.003 6.773 -1.414 1.00 0.00 C ATOM 673 C ARG A 46 1.444 6.300 -2.796 1.00 0.00 C ATOM 674 O ARG A 46 1.819 7.080 -3.650 1.00 0.00 O ATOM 675 CB ARG A 46 -0.302 7.656 -1.465 1.00 0.00 C ATOM 676 CG ARG A 46 -0.110 9.192 -1.713 1.00 0.00 C ATOM 677 CD ARG A 46 0.289 9.584 -3.146 1.00 0.00 C ATOM 678 NE ARG A 46 -0.768 9.105 -4.087 1.00 0.00 N ATOM 679 CZ ARG A 46 -0.474 8.254 -5.034 1.00 0.00 C ATOM 680 NH1 ARG A 46 0.481 8.545 -5.876 1.00 0.00 N ATOM 681 NH2 ARG A 46 -1.137 7.136 -5.109 1.00 0.00 N ATOM 0 H ARG A 46 2.386 8.395 -1.262 1.00 0.00 H new ATOM 0 HA ARG A 46 0.800 5.864 -0.849 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.947 7.263 -2.251 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.835 7.529 -0.523 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.039 9.703 -1.460 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.653 9.561 -1.028 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.402 10.665 -3.224 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.252 9.143 -3.404 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.725 9.444 -3.990 1.00 0.00 H new ATOM 0 HH11 ARG A 46 0.986 9.427 -5.789 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.722 7.890 -6.620 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.875 6.934 -4.434 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.919 6.462 -5.843 1.00 0.00 H new ATOM 695 N TRP A 47 1.393 5.003 -2.969 1.00 0.00 N ATOM 696 CA TRP A 47 1.801 4.390 -4.265 1.00 0.00 C ATOM 697 C TRP A 47 1.044 3.078 -4.509 1.00 0.00 C ATOM 698 O TRP A 47 0.293 2.623 -3.672 1.00 0.00 O ATOM 699 CB TRP A 47 3.324 4.190 -4.181 1.00 0.00 C ATOM 700 CG TRP A 47 3.681 3.048 -3.216 1.00 0.00 C ATOM 701 CD1 TRP A 47 3.935 1.789 -3.650 1.00 0.00 C ATOM 702 CD2 TRP A 47 3.800 3.091 -1.866 1.00 0.00 C ATOM 703 NE1 TRP A 47 4.194 1.132 -2.540 1.00 0.00 N ATOM 704 CE2 TRP A 47 4.138 1.828 -1.420 1.00 0.00 C ATOM 705 CE3 TRP A 47 3.644 4.109 -0.940 1.00 0.00 C ATOM 706 CZ2 TRP A 47 4.321 1.578 -0.081 1.00 0.00 C ATOM 707 CZ3 TRP A 47 3.827 3.848 0.405 1.00 0.00 C ATOM 708 CH2 TRP A 47 4.165 2.589 0.833 1.00 0.00 C ATOM 0 H TRP A 47 1.083 4.339 -2.260 1.00 0.00 H new ATOM 0 HA TRP A 47 1.554 5.027 -5.114 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.720 3.969 -5.172 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.797 5.113 -3.847 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.927 1.415 -4.663 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.426 0.139 -2.545 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.380 5.104 -1.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.588 0.586 0.252 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.703 4.643 1.126 1.00 0.00 H new ATOM 0 HH2 TRP A 47 4.308 2.395 1.886 1.00 0.00 H new ATOM 719 N LYS A 48 1.278 2.516 -5.665 1.00 0.00 N ATOM 720 CA LYS A 48 0.620 1.228 -6.066 1.00 0.00 C ATOM 721 C LYS A 48 1.701 0.168 -6.346 1.00 0.00 C ATOM 722 O LYS A 48 2.873 0.483 -6.369 1.00 0.00 O ATOM 723 CB LYS A 48 -0.227 1.479 -7.328 1.00 0.00 C ATOM 724 CG LYS A 48 -1.278 2.580 -7.035 1.00 0.00 C ATOM 725 CD LYS A 48 -1.955 3.074 -8.319 1.00 0.00 C ATOM 726 CE LYS A 48 -2.521 1.907 -9.138 1.00 0.00 C ATOM 727 NZ LYS A 48 -3.368 2.438 -10.240 1.00 0.00 N ATOM 0 H LYS A 48 1.911 2.901 -6.366 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.024 0.865 -5.265 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.415 1.785 -8.155 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.724 0.559 -7.634 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.033 2.190 -6.352 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.796 3.418 -6.532 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.758 3.766 -8.066 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.235 3.628 -8.922 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.708 1.308 -9.547 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.109 1.251 -8.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.752 1.647 -10.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.152 2.992 -9.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.793 3.047 -10.857 1.00 0.00 H new