USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=9 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 180:sc= 0.162 USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= -0.0168 USER MOD Set 2.1: A 21 THR OG1 : rot 83:sc= 0.224 USER MOD Set 2.2: A 41 ASN :FLIP amide:sc= -3.37! C(o=-3.7!,f=-3.1!) USER MOD Set 3.1: A 24 GLN : amide:sc= -0.138 K(o=0.26,f=-0.76) USER MOD Set 3.2: A 36 THR OG1 : rot -56:sc= 0.395 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.0219 F(o=-1.3,f=-0.022) USER MOD Single : A 20 CYS SG : rot -158:sc= -1.49! USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0.0465 K(o=0.046,f=-2.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 19 -8.873 0.010 -4.367 1.00 0.00 N ATOM 279 CA ASN A 19 -8.203 0.794 -5.455 1.00 0.00 C ATOM 280 C ASN A 19 -7.160 1.594 -4.695 1.00 0.00 C ATOM 281 O ASN A 19 -7.216 2.790 -4.486 1.00 0.00 O ATOM 282 CB ASN A 19 -9.231 1.675 -6.114 1.00 0.00 C ATOM 283 CG ASN A 19 -8.593 2.469 -7.262 1.00 0.00 C ATOM 284 OD1 ASN A 19 -8.573 3.774 -7.208 1.00 0.00 O flip ATOM 285 ND2 ASN A 19 -8.105 1.906 -8.221 1.00 0.00 N flip ATOM 0 HA ASN A 19 -7.756 0.199 -6.251 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -10.051 1.066 -6.495 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.657 2.360 -5.381 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.115 0.887 -8.274 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.685 2.452 -8.974 1.00 0.00 H new ATOM 292 N CYS A 20 -6.198 0.816 -4.311 1.00 0.00 N ATOM 293 CA CYS A 20 -5.049 1.323 -3.538 1.00 0.00 C ATOM 294 C CYS A 20 -3.790 1.144 -4.352 1.00 0.00 C ATOM 295 O CYS A 20 -3.630 0.187 -5.074 1.00 0.00 O ATOM 296 CB CYS A 20 -5.002 0.525 -2.244 1.00 0.00 C ATOM 297 SG CYS A 20 -6.462 0.719 -1.193 1.00 0.00 S ATOM 0 H CYS A 20 -6.162 -0.184 -4.509 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.141 2.385 -3.309 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.882 -0.531 -2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.120 0.825 -1.678 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.160 0.406 0.032 1.00 0.00 H new ATOM 303 N THR A 21 -2.931 2.099 -4.189 1.00 0.00 N ATOM 304 CA THR A 21 -1.619 2.095 -4.904 1.00 0.00 C ATOM 305 C THR A 21 -0.570 1.635 -3.893 1.00 0.00 C ATOM 306 O THR A 21 -0.714 1.922 -2.723 1.00 0.00 O ATOM 307 CB THR A 21 -1.336 3.529 -5.394 1.00 0.00 C ATOM 308 OG1 THR A 21 -1.833 3.582 -6.720 1.00 0.00 O ATOM 309 CG2 THR A 21 0.151 3.889 -5.501 1.00 0.00 C ATOM 0 H THR A 21 -3.079 2.903 -3.579 1.00 0.00 H new ATOM 0 HA THR A 21 -1.611 1.431 -5.768 1.00 0.00 H new ATOM 0 HB THR A 21 -1.789 4.214 -4.678 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.798 3.751 -6.701 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.252 4.916 -5.853 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.620 3.793 -4.522 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.639 3.214 -6.205 1.00 0.00 H new ATOM 317 N TYR A 22 0.450 0.946 -4.345 1.00 0.00 N ATOM 318 CA TYR A 22 1.486 0.496 -3.365 1.00 0.00 C ATOM 319 C TYR A 22 2.883 0.946 -3.764 1.00 0.00 C ATOM 320 O TYR A 22 3.165 1.226 -4.914 1.00 0.00 O ATOM 321 CB TYR A 22 1.414 -1.072 -3.205 1.00 0.00 C ATOM 322 CG TYR A 22 1.823 -1.989 -4.388 1.00 0.00 C ATOM 323 CD1 TYR A 22 1.682 -1.684 -5.732 1.00 0.00 C ATOM 324 CD2 TYR A 22 2.344 -3.230 -4.062 1.00 0.00 C ATOM 325 CE1 TYR A 22 2.050 -2.597 -6.705 1.00 0.00 C ATOM 326 CE2 TYR A 22 2.708 -4.136 -5.031 1.00 0.00 C ATOM 327 CZ TYR A 22 2.563 -3.825 -6.360 1.00 0.00 C ATOM 328 OH TYR A 22 2.921 -4.727 -7.339 1.00 0.00 O ATOM 0 H TYR A 22 0.608 0.683 -5.318 1.00 0.00 H new ATOM 0 HA TYR A 22 1.274 0.964 -2.404 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.040 -1.341 -2.354 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.388 -1.324 -2.938 1.00 0.00 H new ATOM 0 HD1 TYR A 22 1.281 -0.724 -6.023 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.468 -3.493 -3.022 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.933 -2.342 -7.748 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.110 -5.097 -4.745 1.00 0.00 H new ATOM 0 HH TYR A 22 3.266 -5.543 -6.921 1.00 0.00 H new ATOM 338 N THR A 23 3.704 0.990 -2.748 1.00 0.00 N ATOM 339 CA THR A 23 5.129 1.408 -2.879 1.00 0.00 C ATOM 340 C THR A 23 5.961 0.183 -2.521 1.00 0.00 C ATOM 341 O THR A 23 5.712 -0.464 -1.520 1.00 0.00 O ATOM 342 CB THR A 23 5.397 2.566 -1.902 1.00 0.00 C ATOM 343 OG1 THR A 23 4.377 3.513 -2.190 1.00 0.00 O ATOM 344 CG2 THR A 23 6.680 3.328 -2.281 1.00 0.00 C ATOM 0 H THR A 23 3.432 0.743 -1.796 1.00 0.00 H new ATOM 0 HA THR A 23 5.376 1.756 -3.882 1.00 0.00 H new ATOM 0 HB THR A 23 5.452 2.182 -0.883 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.477 4.290 -1.602 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.843 4.140 -1.573 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.530 2.646 -2.253 1.00 0.00 H new ATOM 0 HG23 THR A 23 6.576 3.738 -3.286 1.00 0.00 H new ATOM 352 N GLN A 24 6.924 -0.061 -3.370 1.00 0.00 N ATOM 353 CA GLN A 24 7.849 -1.224 -3.216 1.00 0.00 C ATOM 354 C GLN A 24 9.316 -0.812 -2.992 1.00 0.00 C ATOM 355 O GLN A 24 10.081 -0.664 -3.924 1.00 0.00 O ATOM 356 CB GLN A 24 7.662 -2.077 -4.500 1.00 0.00 C ATOM 357 CG GLN A 24 6.158 -2.491 -4.664 1.00 0.00 C ATOM 358 CD GLN A 24 5.774 -3.488 -3.565 1.00 0.00 C ATOM 359 OE1 GLN A 24 5.609 -3.137 -2.415 1.00 0.00 O ATOM 360 NE2 GLN A 24 5.621 -4.748 -3.860 1.00 0.00 N ATOM 0 H GLN A 24 7.114 0.516 -4.190 1.00 0.00 H new ATOM 0 HA GLN A 24 7.605 -1.792 -2.318 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.987 -1.510 -5.372 1.00 0.00 H new ATOM 0 HB3 GLN A 24 8.288 -2.968 -4.447 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.520 -1.609 -4.608 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.999 -2.938 -5.645 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.754 -5.067 -4.820 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.368 -5.415 -3.131 1.00 0.00 H new ATOM 533 N THR A 36 6.257 -3.966 1.637 1.00 0.00 N ATOM 534 CA THR A 36 5.096 -3.411 0.894 1.00 0.00 C ATOM 535 C THR A 36 4.311 -2.424 1.755 1.00 0.00 C ATOM 536 O THR A 36 3.698 -2.796 2.735 1.00 0.00 O ATOM 537 CB THR A 36 4.213 -4.606 0.445 1.00 0.00 C ATOM 538 OG1 THR A 36 5.012 -5.347 -0.470 1.00 0.00 O ATOM 539 CG2 THR A 36 3.020 -4.130 -0.391 1.00 0.00 C ATOM 0 HA THR A 36 5.435 -2.852 0.022 1.00 0.00 H new ATOM 0 HB THR A 36 3.869 -5.153 1.323 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.304 -4.760 -1.199 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.420 -4.989 -0.691 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.409 -3.450 0.202 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.382 -3.612 -1.279 1.00 0.00 H new ATOM 547 N PHE A 37 4.374 -1.181 1.356 1.00 0.00 N ATOM 548 CA PHE A 37 3.674 -0.086 2.052 1.00 0.00 C ATOM 549 C PHE A 37 2.541 0.146 1.043 1.00 0.00 C ATOM 550 O PHE A 37 2.799 0.158 -0.145 1.00 0.00 O ATOM 551 CB PHE A 37 4.529 1.144 2.087 1.00 0.00 C ATOM 552 CG PHE A 37 6.004 0.876 2.398 1.00 0.00 C ATOM 553 CD1 PHE A 37 6.382 0.048 3.433 1.00 0.00 C ATOM 554 CD2 PHE A 37 6.973 1.496 1.638 1.00 0.00 C ATOM 555 CE1 PHE A 37 7.717 -0.157 3.708 1.00 0.00 C ATOM 556 CE2 PHE A 37 8.301 1.296 1.913 1.00 0.00 C ATOM 557 CZ PHE A 37 8.680 0.472 2.944 1.00 0.00 C ATOM 0 H PHE A 37 4.907 -0.879 0.541 1.00 0.00 H new ATOM 0 HA PHE A 37 3.388 -0.299 3.082 1.00 0.00 H new ATOM 0 HB2 PHE A 37 4.459 1.649 1.124 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.130 1.829 2.836 1.00 0.00 H new ATOM 0 HD1 PHE A 37 5.629 -0.443 4.031 1.00 0.00 H new ATOM 0 HD2 PHE A 37 6.684 2.142 0.822 1.00 0.00 H new ATOM 0 HE1 PHE A 37 8.009 -0.808 4.519 1.00 0.00 H new ATOM 0 HE2 PHE A 37 9.053 1.789 1.315 1.00 0.00 H new ATOM 0 HZ PHE A 37 9.727 0.316 3.157 1.00 0.00 H new ATOM 567 N VAL A 38 1.337 0.333 1.494 1.00 0.00 N ATOM 568 CA VAL A 38 0.214 0.552 0.538 1.00 0.00 C ATOM 569 C VAL A 38 -0.591 1.732 1.016 1.00 0.00 C ATOM 570 O VAL A 38 -0.826 1.879 2.196 1.00 0.00 O ATOM 571 CB VAL A 38 -0.646 -0.730 0.494 1.00 0.00 C ATOM 572 CG1 VAL A 38 -1.592 -0.695 -0.694 1.00 0.00 C ATOM 573 CG2 VAL A 38 0.251 -1.944 0.492 1.00 0.00 C ATOM 0 H VAL A 38 1.078 0.344 2.481 1.00 0.00 H new ATOM 0 HA VAL A 38 0.579 0.761 -0.467 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.270 -0.788 1.386 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -2.190 -1.606 -0.710 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.250 0.170 -0.610 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.015 -0.624 -1.616 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.359 -2.847 0.461 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.901 -1.915 -0.383 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.860 -1.948 1.396 1.00 0.00 H new ATOM 583 N VAL A 39 -0.988 2.527 0.068 1.00 0.00 N ATOM 584 CA VAL A 39 -1.790 3.740 0.352 1.00 0.00 C ATOM 585 C VAL A 39 -2.985 3.744 -0.596 1.00 0.00 C ATOM 586 O VAL A 39 -2.890 3.338 -1.735 1.00 0.00 O ATOM 587 CB VAL A 39 -0.872 4.990 0.141 1.00 0.00 C ATOM 588 CG1 VAL A 39 -0.275 5.015 -1.282 1.00 0.00 C ATOM 589 CG2 VAL A 39 -1.661 6.294 0.360 1.00 0.00 C ATOM 0 H VAL A 39 -0.783 2.380 -0.920 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.162 3.759 1.376 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.066 4.917 0.871 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.357 5.895 -1.396 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.321 4.117 -1.442 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.082 5.050 -2.014 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.001 7.148 0.208 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.487 6.343 -0.349 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.054 6.315 1.377 1.00 0.00 H new ATOM 599 N CYS A 40 -4.081 4.216 -0.082 1.00 0.00 N ATOM 600 CA CYS A 40 -5.325 4.280 -0.897 1.00 0.00 C ATOM 601 C CYS A 40 -5.331 5.597 -1.666 1.00 0.00 C ATOM 602 O CYS A 40 -4.903 6.625 -1.183 1.00 0.00 O ATOM 603 CB CYS A 40 -6.547 4.176 0.043 1.00 0.00 C ATOM 604 SG CYS A 40 -8.114 4.809 -0.608 1.00 0.00 S ATOM 0 H CYS A 40 -4.172 4.563 0.873 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.370 3.456 -1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.685 3.128 0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.317 4.712 0.964 1.00 0.00 H new ATOM 0 HG CYS A 40 -9.048 4.656 0.283 1.00 0.00 H new ATOM 610 N ASN A 41 -5.822 5.502 -2.872 1.00 0.00 N ATOM 611 CA ASN A 41 -5.924 6.658 -3.793 1.00 0.00 C ATOM 612 C ASN A 41 -7.328 7.253 -3.734 1.00 0.00 C ATOM 613 O ASN A 41 -7.548 8.368 -4.165 1.00 0.00 O ATOM 614 CB ASN A 41 -5.690 6.174 -5.181 1.00 0.00 C ATOM 615 CG ASN A 41 -4.377 5.428 -5.308 1.00 0.00 C ATOM 616 OD1 ASN A 41 -4.443 4.129 -5.380 1.00 0.00 O flip ATOM 617 ND2 ASN A 41 -3.306 6.000 -5.340 1.00 0.00 N flip ATOM 0 H ASN A 41 -6.170 4.629 -3.268 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.192 7.413 -3.506 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -6.509 5.520 -5.480 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.693 7.022 -5.866 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -3.269 7.018 -5.283 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -2.443 5.463 -5.424 1.00 0.00 H new ATOM 624 N GLU A 42 -8.237 6.483 -3.193 1.00 0.00 N ATOM 625 CA GLU A 42 -9.645 6.929 -3.090 1.00 0.00 C ATOM 626 C GLU A 42 -10.039 7.874 -1.976 1.00 0.00 C ATOM 627 O GLU A 42 -10.735 8.835 -2.241 1.00 0.00 O ATOM 628 CB GLU A 42 -10.441 5.616 -3.082 1.00 0.00 C ATOM 629 CG GLU A 42 -10.070 4.839 -4.393 1.00 0.00 C ATOM 630 CD GLU A 42 -11.328 4.592 -5.249 1.00 0.00 C ATOM 631 OE1 GLU A 42 -11.855 5.585 -5.720 1.00 0.00 O ATOM 632 OE2 GLU A 42 -11.702 3.441 -5.394 1.00 0.00 O ATOM 0 H GLU A 42 -8.054 5.553 -2.815 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.860 7.592 -3.928 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.195 5.023 -2.201 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -11.512 5.816 -3.043 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.339 5.409 -4.966 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.603 3.887 -4.139 1.00 0.00 H new ATOM 639 N CYS A 43 -9.619 7.613 -0.779 1.00 0.00 N ATOM 640 CA CYS A 43 -9.973 8.522 0.344 1.00 0.00 C ATOM 641 C CYS A 43 -8.637 8.905 0.958 1.00 0.00 C ATOM 642 O CYS A 43 -8.545 9.882 1.678 1.00 0.00 O ATOM 643 CB CYS A 43 -10.814 7.807 1.381 1.00 0.00 C ATOM 644 SG CYS A 43 -9.937 6.661 2.468 1.00 0.00 S ATOM 0 H CYS A 43 -9.045 6.809 -0.524 1.00 0.00 H new ATOM 0 HA CYS A 43 -10.552 9.379 -0.000 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -11.306 8.558 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -11.599 7.256 0.864 1.00 0.00 H new ATOM 0 HG CYS A 43 -10.777 6.125 3.303 1.00 0.00 H new ATOM 650 N GLY A 44 -7.639 8.107 0.646 1.00 0.00 N ATOM 651 CA GLY A 44 -6.287 8.403 1.206 1.00 0.00 C ATOM 652 C GLY A 44 -6.009 7.771 2.584 1.00 0.00 C ATOM 653 O GLY A 44 -6.044 8.455 3.589 1.00 0.00 O ATOM 0 H GLY A 44 -7.702 7.286 0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.532 8.053 0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.171 9.484 1.287 1.00 0.00 H new ATOM 657 N ASN A 45 -5.752 6.490 2.604 1.00 0.00 N ATOM 658 CA ASN A 45 -5.454 5.735 3.850 1.00 0.00 C ATOM 659 C ASN A 45 -4.033 5.209 3.611 1.00 0.00 C ATOM 660 O ASN A 45 -3.608 5.160 2.482 1.00 0.00 O ATOM 661 CB ASN A 45 -6.447 4.602 3.946 1.00 0.00 C ATOM 662 CG ASN A 45 -6.445 3.911 5.280 1.00 0.00 C ATOM 663 OD1 ASN A 45 -5.742 4.241 6.213 1.00 0.00 O ATOM 664 ND2 ASN A 45 -7.269 2.919 5.372 1.00 0.00 N ATOM 0 H ASN A 45 -5.737 5.912 1.763 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.521 6.315 4.771 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.447 4.989 3.748 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.228 3.871 3.167 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.339 2.394 6.243 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.849 2.662 4.573 1.00 0.00 H new ATOM 671 N ARG A 46 -3.319 4.828 4.627 1.00 0.00 N ATOM 672 CA ARG A 46 -1.925 4.304 4.411 1.00 0.00 C ATOM 673 C ARG A 46 -1.562 3.246 5.469 1.00 0.00 C ATOM 674 O ARG A 46 -1.686 3.504 6.649 1.00 0.00 O ATOM 675 CB ARG A 46 -0.947 5.519 4.444 1.00 0.00 C ATOM 676 CG ARG A 46 -1.064 6.322 5.774 1.00 0.00 C ATOM 677 CD ARG A 46 -0.139 7.546 5.720 1.00 0.00 C ATOM 678 NE ARG A 46 -0.300 8.298 7.009 1.00 0.00 N ATOM 679 CZ ARG A 46 0.713 8.483 7.818 1.00 0.00 C ATOM 680 NH1 ARG A 46 1.503 7.490 8.123 1.00 0.00 N ATOM 681 NH2 ARG A 46 0.907 9.674 8.310 1.00 0.00 N ATOM 0 H ARG A 46 -3.629 4.852 5.599 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.853 3.805 3.445 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.077 5.165 4.323 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.158 6.178 3.602 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.095 6.639 5.929 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.795 5.687 6.618 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.897 7.236 5.585 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -0.395 8.181 4.872 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.215 8.672 7.259 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.333 6.564 7.731 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.291 7.640 8.754 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.277 10.437 8.063 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.689 9.843 8.942 1.00 0.00 H new ATOM 695 N TRP A 47 -1.132 2.084 5.032 1.00 0.00 N ATOM 696 CA TRP A 47 -0.765 1.002 5.991 1.00 0.00 C ATOM 697 C TRP A 47 0.360 0.165 5.378 1.00 0.00 C ATOM 698 O TRP A 47 0.688 0.342 4.226 1.00 0.00 O ATOM 699 CB TRP A 47 -2.048 0.204 6.245 1.00 0.00 C ATOM 700 CG TRP A 47 -2.514 -0.446 4.941 1.00 0.00 C ATOM 701 CD1 TRP A 47 -2.243 -1.734 4.643 1.00 0.00 C ATOM 702 CD2 TRP A 47 -3.216 0.123 3.932 1.00 0.00 C ATOM 703 NE1 TRP A 47 -2.801 -1.887 3.460 1.00 0.00 N ATOM 704 CE2 TRP A 47 -3.412 -0.825 2.946 1.00 0.00 C ATOM 705 CE3 TRP A 47 -3.717 1.404 3.747 1.00 0.00 C ATOM 706 CZ2 TRP A 47 -4.093 -0.477 1.795 1.00 0.00 C ATOM 707 CZ3 TRP A 47 -4.396 1.735 2.601 1.00 0.00 C ATOM 708 CH2 TRP A 47 -4.583 0.792 1.628 1.00 0.00 C ATOM 0 H TRP A 47 -1.021 1.842 4.047 1.00 0.00 H new ATOM 0 HA TRP A 47 -0.387 1.374 6.943 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.869 -0.561 7.001 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -2.826 0.861 6.634 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.702 -2.461 5.230 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -2.766 -2.777 2.963 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.571 2.150 4.514 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -4.241 -1.213 1.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.781 2.735 2.468 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -5.118 1.048 0.726 1.00 0.00 H new ATOM 719 N LYS A 48 0.920 -0.722 6.152 1.00 0.00 N ATOM 720 CA LYS A 48 2.032 -1.594 5.642 1.00 0.00 C ATOM 721 C LYS A 48 1.720 -3.069 5.858 1.00 0.00 C ATOM 722 O LYS A 48 0.864 -3.466 6.623 1.00 0.00 O ATOM 723 CB LYS A 48 3.313 -1.190 6.374 1.00 0.00 C ATOM 724 CG LYS A 48 4.585 -2.070 6.178 1.00 0.00 C ATOM 725 CD LYS A 48 5.614 -1.750 7.311 1.00 0.00 C ATOM 726 CE LYS A 48 6.106 -0.281 7.273 1.00 0.00 C ATOM 727 NZ LYS A 48 7.033 -0.023 8.415 1.00 0.00 N ATOM 0 H LYS A 48 0.658 -0.887 7.124 1.00 0.00 H new ATOM 0 HA LYS A 48 2.152 -1.455 4.568 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.562 -0.173 6.071 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.091 -1.160 7.441 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.318 -3.126 6.202 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.029 -1.875 5.202 1.00 0.00 H new ATOM 0 HD2 LYS A 48 5.156 -1.951 8.280 1.00 0.00 H new ATOM 0 HD3 LYS A 48 6.470 -2.418 7.218 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.615 -0.083 6.329 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.255 0.398 7.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.358 0.964 8.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.535 -0.194 9.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.852 -0.660 8.348 1.00 0.00 H new