USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=11 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= -4.69! USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= -1.22 USER MOD Set 2.1: A 24 GLN :FLIP amide:sc= -1.44 F(o=-3!,f=-0.97) USER MOD Set 2.2: A 36 THR OG1 : rot -51:sc= 0.473 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.0432 F(o=-1.1,f=-0.043) USER MOD Single : A 20 CYS SG : rot -160:sc= -0.647! USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 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 41 ASN :FLIP amide:sc= -3.94! C(o=-6.9!,f=-3.9!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 48 LYS NZ :NH3+ -166:sc= -0.0124 (180deg=-0.242) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 19 7.486 -6.107 1.829 1.00 0.00 N ATOM 279 CA ASN A 19 6.917 -7.062 0.835 1.00 0.00 C ATOM 280 C ASN A 19 5.442 -6.708 0.648 1.00 0.00 C ATOM 281 O ASN A 19 4.537 -7.493 0.848 1.00 0.00 O ATOM 282 CB ASN A 19 7.131 -8.432 1.417 1.00 0.00 C ATOM 283 CG ASN A 19 6.839 -9.481 0.357 1.00 0.00 C ATOM 284 OD1 ASN A 19 5.804 -10.273 0.456 1.00 0.00 O flip ATOM 285 ND2 ASN A 19 7.579 -9.579 -0.594 1.00 0.00 N flip ATOM 0 HA ASN A 19 7.383 -7.021 -0.149 1.00 0.00 H new ATOM 0 HB2 ASN A 19 8.157 -8.533 1.771 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.480 -8.579 2.279 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.388 -8.963 -0.676 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.394 -10.277 -1.314 1.00 0.00 H new ATOM 292 N CYS A 20 5.286 -5.478 0.247 1.00 0.00 N ATOM 293 CA CYS A 20 3.948 -4.881 -0.003 1.00 0.00 C ATOM 294 C CYS A 20 3.790 -4.422 -1.473 1.00 0.00 C ATOM 295 O CYS A 20 4.738 -4.184 -2.200 1.00 0.00 O ATOM 296 CB CYS A 20 3.805 -3.689 0.932 1.00 0.00 C ATOM 297 SG CYS A 20 4.162 -4.025 2.673 1.00 0.00 S ATOM 0 H CYS A 20 6.063 -4.839 0.076 1.00 0.00 H new ATOM 0 HA CYS A 20 3.174 -5.626 0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.470 -2.897 0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.787 -3.307 0.854 1.00 0.00 H new ATOM 0 HG CYS A 20 3.613 -3.108 3.413 1.00 0.00 H new ATOM 303 N THR A 21 2.544 -4.311 -1.831 1.00 0.00 N ATOM 304 CA THR A 21 2.127 -3.871 -3.214 1.00 0.00 C ATOM 305 C THR A 21 1.258 -2.609 -3.019 1.00 0.00 C ATOM 306 O THR A 21 0.634 -2.470 -1.983 1.00 0.00 O ATOM 307 CB THR A 21 1.306 -5.019 -3.889 1.00 0.00 C ATOM 308 OG1 THR A 21 1.885 -5.173 -5.168 1.00 0.00 O ATOM 309 CG2 THR A 21 -0.143 -4.675 -4.261 1.00 0.00 C ATOM 0 H THR A 21 1.761 -4.512 -1.208 1.00 0.00 H new ATOM 0 HA THR A 21 2.980 -3.652 -3.856 1.00 0.00 H new ATOM 0 HB THR A 21 1.315 -5.852 -3.186 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.419 -5.884 -5.655 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.616 -5.542 -4.721 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.693 -4.396 -3.362 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.150 -3.842 -4.964 1.00 0.00 H new ATOM 317 N TYR A 22 1.212 -1.730 -3.992 1.00 0.00 N ATOM 318 CA TYR A 22 0.367 -0.495 -3.817 1.00 0.00 C ATOM 319 C TYR A 22 -0.319 -0.077 -5.117 1.00 0.00 C ATOM 320 O TYR A 22 0.123 -0.400 -6.204 1.00 0.00 O ATOM 321 CB TYR A 22 1.252 0.690 -3.268 1.00 0.00 C ATOM 322 CG TYR A 22 2.117 1.474 -4.292 1.00 0.00 C ATOM 323 CD1 TYR A 22 2.658 0.925 -5.434 1.00 0.00 C ATOM 324 CD2 TYR A 22 2.371 2.807 -4.035 1.00 0.00 C ATOM 325 CE1 TYR A 22 3.430 1.682 -6.293 1.00 0.00 C ATOM 326 CE2 TYR A 22 3.142 3.563 -4.891 1.00 0.00 C ATOM 327 CZ TYR A 22 3.677 3.009 -6.026 1.00 0.00 C ATOM 328 OH TYR A 22 4.444 3.779 -6.876 1.00 0.00 O ATOM 0 H TYR A 22 1.708 -1.805 -4.880 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.416 -0.733 -3.097 1.00 0.00 H new ATOM 0 HB2 TYR A 22 0.591 1.401 -2.772 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.917 0.287 -2.505 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.475 -0.115 -5.661 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.958 3.265 -3.148 1.00 0.00 H new ATOM 0 HE1 TYR A 22 3.843 1.229 -7.182 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.327 4.603 -4.666 1.00 0.00 H new ATOM 0 HH TYR A 22 4.507 4.691 -6.523 1.00 0.00 H new ATOM 338 N THR A 23 -1.392 0.642 -4.937 1.00 0.00 N ATOM 339 CA THR A 23 -2.189 1.151 -6.086 1.00 0.00 C ATOM 340 C THR A 23 -2.226 2.671 -5.892 1.00 0.00 C ATOM 341 O THR A 23 -2.319 3.169 -4.783 1.00 0.00 O ATOM 342 CB THR A 23 -3.603 0.488 -6.045 1.00 0.00 C ATOM 343 OG1 THR A 23 -4.297 1.034 -7.160 1.00 0.00 O ATOM 344 CG2 THR A 23 -4.427 0.873 -4.816 1.00 0.00 C ATOM 0 H THR A 23 -1.757 0.903 -4.021 1.00 0.00 H new ATOM 0 HA THR A 23 -1.772 0.913 -7.065 1.00 0.00 H new ATOM 0 HB THR A 23 -3.479 -0.595 -6.039 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.201 0.658 -7.199 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.396 0.375 -4.857 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.899 0.566 -3.913 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.575 1.953 -4.801 1.00 0.00 H new ATOM 352 N GLN A 24 -2.147 3.339 -7.011 1.00 0.00 N ATOM 353 CA GLN A 24 -2.151 4.833 -7.069 1.00 0.00 C ATOM 354 C GLN A 24 -3.387 5.240 -7.889 1.00 0.00 C ATOM 355 O GLN A 24 -3.289 5.490 -9.076 1.00 0.00 O ATOM 356 CB GLN A 24 -0.808 5.236 -7.737 1.00 0.00 C ATOM 357 CG GLN A 24 0.394 4.630 -6.931 1.00 0.00 C ATOM 358 CD GLN A 24 0.579 5.417 -5.635 1.00 0.00 C ATOM 359 OE1 GLN A 24 0.388 4.814 -4.497 1.00 0.00 O flip ATOM 360 NE2 GLN A 24 0.898 6.589 -5.640 1.00 0.00 N flip ATOM 0 H GLN A 24 -2.077 2.892 -7.925 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.218 5.330 -6.101 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.783 4.879 -8.767 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.722 6.322 -7.773 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.205 3.580 -6.709 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.305 4.671 -7.528 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.050 7.072 -6.525 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.013 7.090 -4.759 1.00 0.00 H new ATOM 533 N THR A 36 -2.152 6.996 -2.186 1.00 0.00 N ATOM 534 CA THR A 36 -1.363 5.775 -1.860 1.00 0.00 C ATOM 535 C THR A 36 -2.099 4.807 -0.943 1.00 0.00 C ATOM 536 O THR A 36 -2.171 5.025 0.251 1.00 0.00 O ATOM 537 CB THR A 36 -0.041 6.271 -1.239 1.00 0.00 C ATOM 538 OG1 THR A 36 0.674 6.835 -2.328 1.00 0.00 O ATOM 539 CG2 THR A 36 0.847 5.146 -0.685 1.00 0.00 C ATOM 0 HA THR A 36 -1.184 5.193 -2.764 1.00 0.00 H new ATOM 0 HB THR A 36 -0.271 6.942 -0.411 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.701 6.194 -3.069 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.757 5.574 -0.266 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.308 4.607 0.094 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.107 4.458 -1.490 1.00 0.00 H new ATOM 547 N PHE A 37 -2.628 3.773 -1.551 1.00 0.00 N ATOM 548 CA PHE A 37 -3.369 2.722 -0.840 1.00 0.00 C ATOM 549 C PHE A 37 -2.370 1.567 -0.966 1.00 0.00 C ATOM 550 O PHE A 37 -2.017 1.188 -2.068 1.00 0.00 O ATOM 551 CB PHE A 37 -4.640 2.444 -1.603 1.00 0.00 C ATOM 552 CG PHE A 37 -5.506 3.692 -1.905 1.00 0.00 C ATOM 553 CD1 PHE A 37 -5.618 4.772 -1.041 1.00 0.00 C ATOM 554 CD2 PHE A 37 -6.221 3.716 -3.091 1.00 0.00 C ATOM 555 CE1 PHE A 37 -6.428 5.837 -1.366 1.00 0.00 C ATOM 556 CE2 PHE A 37 -7.030 4.784 -3.416 1.00 0.00 C ATOM 557 CZ PHE A 37 -7.135 5.847 -2.551 1.00 0.00 C ATOM 0 H PHE A 37 -2.564 3.623 -2.558 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.669 2.935 0.186 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -4.382 1.962 -2.546 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.239 1.733 -1.035 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.068 4.777 -0.111 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -6.143 2.883 -3.774 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.511 6.673 -0.687 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -7.579 4.785 -4.346 1.00 0.00 H new ATOM 0 HZ PHE A 37 -7.768 6.686 -2.798 1.00 0.00 H new ATOM 567 N VAL A 38 -1.948 1.046 0.159 1.00 0.00 N ATOM 568 CA VAL A 38 -0.963 -0.069 0.166 1.00 0.00 C ATOM 569 C VAL A 38 -1.477 -1.270 0.936 1.00 0.00 C ATOM 570 O VAL A 38 -2.104 -1.132 1.966 1.00 0.00 O ATOM 571 CB VAL A 38 0.334 0.416 0.831 1.00 0.00 C ATOM 572 CG1 VAL A 38 1.480 -0.549 0.534 1.00 0.00 C ATOM 573 CG2 VAL A 38 0.673 1.842 0.408 1.00 0.00 C ATOM 0 H VAL A 38 -2.251 1.353 1.083 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.790 -0.371 -0.867 1.00 0.00 H new ATOM 0 HB VAL A 38 0.181 0.431 1.910 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.391 -0.190 1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.232 -1.538 0.920 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.635 -0.609 -0.543 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.596 2.156 0.895 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.803 1.880 -0.674 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.137 2.510 0.700 1.00 0.00 H new ATOM 583 N VAL A 39 -1.163 -2.411 0.391 1.00 0.00 N ATOM 584 CA VAL A 39 -1.577 -3.691 1.005 1.00 0.00 C ATOM 585 C VAL A 39 -0.317 -4.548 1.127 1.00 0.00 C ATOM 586 O VAL A 39 0.551 -4.555 0.277 1.00 0.00 O ATOM 587 CB VAL A 39 -2.650 -4.372 0.101 1.00 0.00 C ATOM 588 CG1 VAL A 39 -2.148 -4.522 -1.348 1.00 0.00 C ATOM 589 CG2 VAL A 39 -3.012 -5.770 0.657 1.00 0.00 C ATOM 0 H VAL A 39 -0.626 -2.506 -0.471 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.024 -3.549 1.989 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.533 -3.733 0.103 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.919 -5.000 -1.952 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.923 -3.538 -1.759 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.246 -5.135 -1.359 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.762 -6.233 0.016 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.119 -6.395 0.681 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.410 -5.668 1.666 1.00 0.00 H new ATOM 599 N CYS A 40 -0.286 -5.250 2.217 1.00 0.00 N ATOM 600 CA CYS A 40 0.833 -6.159 2.553 1.00 0.00 C ATOM 601 C CYS A 40 0.482 -7.531 2.041 1.00 0.00 C ATOM 602 O CYS A 40 -0.482 -8.144 2.451 1.00 0.00 O ATOM 603 CB CYS A 40 1.002 -6.215 4.050 1.00 0.00 C ATOM 604 SG CYS A 40 1.594 -7.755 4.783 1.00 0.00 S ATOM 0 H CYS A 40 -1.025 -5.228 2.919 1.00 0.00 H new ATOM 0 HA CYS A 40 1.760 -5.806 2.102 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.693 -5.422 4.337 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.039 -5.979 4.503 1.00 0.00 H new ATOM 0 HG CYS A 40 1.679 -7.617 6.073 1.00 0.00 H new ATOM 610 N ASN A 41 1.311 -7.960 1.143 1.00 0.00 N ATOM 611 CA ASN A 41 1.144 -9.288 0.517 1.00 0.00 C ATOM 612 C ASN A 41 1.707 -10.343 1.488 1.00 0.00 C ATOM 613 O ASN A 41 1.769 -11.512 1.162 1.00 0.00 O ATOM 614 CB ASN A 41 1.935 -9.283 -0.763 1.00 0.00 C ATOM 615 CG ASN A 41 1.664 -8.013 -1.558 1.00 0.00 C ATOM 616 OD1 ASN A 41 2.646 -7.164 -1.648 1.00 0.00 O flip ATOM 617 ND2 ASN A 41 0.592 -7.788 -2.085 1.00 0.00 N flip ATOM 0 H ASN A 41 2.117 -7.432 0.809 1.00 0.00 H new ATOM 0 HA ASN A 41 0.099 -9.514 0.305 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.999 -9.358 -0.539 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.673 -10.156 -1.362 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -0.168 -8.464 -2.005 1.00 0.00 H new ATOM 0 HD22 ASN A 41 0.452 -6.923 -2.607 1.00 0.00 H new ATOM 624 N GLU A 42 2.097 -9.893 2.658 1.00 0.00 N ATOM 625 CA GLU A 42 2.667 -10.787 3.689 1.00 0.00 C ATOM 626 C GLU A 42 1.723 -11.507 4.656 1.00 0.00 C ATOM 627 O GLU A 42 1.654 -12.722 4.646 1.00 0.00 O ATOM 628 CB GLU A 42 3.658 -9.961 4.506 1.00 0.00 C ATOM 629 CG GLU A 42 4.387 -8.876 3.669 1.00 0.00 C ATOM 630 CD GLU A 42 5.595 -8.348 4.467 1.00 0.00 C ATOM 631 OE1 GLU A 42 6.402 -9.192 4.816 1.00 0.00 O ATOM 632 OE2 GLU A 42 5.648 -7.145 4.682 1.00 0.00 O ATOM 0 H GLU A 42 2.038 -8.914 2.938 1.00 0.00 H new ATOM 0 HA GLU A 42 3.097 -11.609 3.117 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.129 -9.481 5.329 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.398 -10.627 4.949 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.718 -9.294 2.719 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.704 -8.059 3.437 1.00 0.00 H new ATOM 639 N CYS A 43 1.030 -10.745 5.453 1.00 0.00 N ATOM 640 CA CYS A 43 0.072 -11.289 6.451 1.00 0.00 C ATOM 641 C CYS A 43 -1.273 -10.789 5.968 1.00 0.00 C ATOM 642 O CYS A 43 -2.300 -11.348 6.304 1.00 0.00 O ATOM 643 CB CYS A 43 0.342 -10.706 7.842 1.00 0.00 C ATOM 644 SG CYS A 43 -0.226 -9.011 8.135 1.00 0.00 S ATOM 0 H CYS A 43 1.092 -9.727 5.452 1.00 0.00 H new ATOM 0 HA CYS A 43 0.140 -12.374 6.534 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.128 -11.355 8.581 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.416 -10.742 8.024 1.00 0.00 H new ATOM 0 HG CYS A 43 0.070 -8.658 9.351 1.00 0.00 H new ATOM 650 N GLY A 44 -1.205 -9.734 5.185 1.00 0.00 N ATOM 651 CA GLY A 44 -2.476 -9.164 4.664 1.00 0.00 C ATOM 652 C GLY A 44 -2.922 -8.019 5.584 1.00 0.00 C ATOM 653 O GLY A 44 -3.940 -8.097 6.243 1.00 0.00 O ATOM 0 H GLY A 44 -0.349 -9.261 4.895 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.336 -8.797 3.647 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.245 -9.935 4.622 1.00 0.00 H new ATOM 657 N ASN A 45 -2.127 -6.985 5.590 1.00 0.00 N ATOM 658 CA ASN A 45 -2.360 -5.761 6.409 1.00 0.00 C ATOM 659 C ASN A 45 -2.618 -4.695 5.338 1.00 0.00 C ATOM 660 O ASN A 45 -2.024 -4.757 4.289 1.00 0.00 O ATOM 661 CB ASN A 45 -1.053 -5.522 7.216 1.00 0.00 C ATOM 662 CG ASN A 45 -1.127 -4.552 8.376 1.00 0.00 C ATOM 663 OD1 ASN A 45 -2.141 -3.975 8.715 1.00 0.00 O ATOM 664 ND2 ASN A 45 0.009 -4.386 9.001 1.00 0.00 N ATOM 0 H ASN A 45 -1.277 -6.939 5.027 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.178 -5.789 7.129 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.712 -6.483 7.600 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.289 -5.166 6.525 1.00 0.00 H new ATOM 0 HD21 ASN A 45 0.064 -3.756 9.801 1.00 0.00 H new ATOM 0 HD22 ASN A 45 0.841 -4.887 8.689 1.00 0.00 H new ATOM 671 N ARG A 46 -3.486 -3.759 5.584 1.00 0.00 N ATOM 672 CA ARG A 46 -3.747 -2.705 4.552 1.00 0.00 C ATOM 673 C ARG A 46 -3.815 -1.342 5.243 1.00 0.00 C ATOM 674 O ARG A 46 -4.412 -1.192 6.291 1.00 0.00 O ATOM 675 CB ARG A 46 -5.074 -3.042 3.804 1.00 0.00 C ATOM 676 CG ARG A 46 -6.324 -2.959 4.699 1.00 0.00 C ATOM 677 CD ARG A 46 -7.557 -3.177 3.807 1.00 0.00 C ATOM 678 NE ARG A 46 -8.678 -2.405 4.406 1.00 0.00 N ATOM 679 CZ ARG A 46 -9.000 -1.258 3.871 1.00 0.00 C ATOM 680 NH1 ARG A 46 -8.340 -0.193 4.239 1.00 0.00 N ATOM 681 NH2 ARG A 46 -9.961 -1.209 2.991 1.00 0.00 N ATOM 0 H ARG A 46 -4.026 -3.672 6.445 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.944 -2.673 3.815 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.192 -2.357 2.965 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.002 -4.047 3.388 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.282 -3.714 5.484 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.377 -1.989 5.193 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.359 -2.841 2.789 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.807 -4.236 3.750 1.00 0.00 H new ATOM 0 HE ARG A 46 -9.184 -2.763 5.216 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.593 -0.269 4.929 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.572 0.715 3.836 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.454 -2.062 2.726 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.220 -0.318 2.568 1.00 0.00 H new ATOM 695 N TRP A 47 -3.182 -0.387 4.614 1.00 0.00 N ATOM 696 CA TRP A 47 -3.141 1.000 5.151 1.00 0.00 C ATOM 697 C TRP A 47 -2.973 2.009 4.003 1.00 0.00 C ATOM 698 O TRP A 47 -2.752 1.635 2.870 1.00 0.00 O ATOM 699 CB TRP A 47 -1.969 1.042 6.146 1.00 0.00 C ATOM 700 CG TRP A 47 -0.647 0.810 5.404 1.00 0.00 C ATOM 701 CD1 TRP A 47 0.139 1.826 4.984 1.00 0.00 C ATOM 702 CD2 TRP A 47 -0.084 -0.376 5.063 1.00 0.00 C ATOM 703 NE1 TRP A 47 1.146 1.203 4.403 1.00 0.00 N ATOM 704 CE2 TRP A 47 1.103 -0.121 4.405 1.00 0.00 C ATOM 705 CE3 TRP A 47 -0.477 -1.693 5.249 1.00 0.00 C ATOM 706 CZ2 TRP A 47 1.877 -1.165 3.941 1.00 0.00 C ATOM 707 CZ3 TRP A 47 0.300 -2.723 4.787 1.00 0.00 C ATOM 708 CH2 TRP A 47 1.474 -2.464 4.134 1.00 0.00 C ATOM 0 H TRP A 47 -2.683 -0.515 3.734 1.00 0.00 H new ATOM 0 HA TRP A 47 -4.067 1.273 5.657 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.947 2.006 6.655 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -2.104 0.280 6.913 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -0.019 2.888 5.097 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.918 1.714 3.974 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -1.403 -1.909 5.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 2.803 -0.960 3.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -0.016 -3.744 4.939 1.00 0.00 H new ATOM 0 HH2 TRP A 47 2.083 -3.279 3.771 1.00 0.00 H new ATOM 719 N LYS A 48 -3.088 3.264 4.335 1.00 0.00 N ATOM 720 CA LYS A 48 -2.934 4.356 3.313 1.00 0.00 C ATOM 721 C LYS A 48 -1.829 5.284 3.835 1.00 0.00 C ATOM 722 O LYS A 48 -1.369 5.117 4.949 1.00 0.00 O ATOM 723 CB LYS A 48 -4.203 5.222 3.151 1.00 0.00 C ATOM 724 CG LYS A 48 -5.505 4.403 3.000 1.00 0.00 C ATOM 725 CD LYS A 48 -6.702 5.361 2.709 1.00 0.00 C ATOM 726 CE LYS A 48 -6.970 6.325 3.881 1.00 0.00 C ATOM 727 NZ LYS A 48 -7.353 5.551 5.095 1.00 0.00 N ATOM 0 H LYS A 48 -3.285 3.591 5.281 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.719 3.894 2.349 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.296 5.878 4.017 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.085 5.862 2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.400 3.682 2.190 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.695 3.834 3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.494 5.936 1.807 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.598 4.772 2.512 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.080 6.921 4.084 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.766 7.021 3.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.758 6.195 5.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -8.058 4.830 4.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.511 5.086 5.491 1.00 0.00 H new