USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=10 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 -141:sc= -1.86! USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= -0.25 USER MOD Set 2.1: A 24 GLN : amide:sc= -0.828 X(o=-0.4,f=0.043) USER MOD Set 2.2: A 36 THR OG1 : rot 42:sc= 0.424 USER MOD Set 3.1: A 21 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 41 ASN :FLIP amide:sc= -2.93! C(o=-5.7!,f=-2.9!) USER MOD Single : A 19 ASN :FLIP amide:sc=-0.00934 F(o=-2.9!,f=-0.0093) USER MOD Single : A 20 CYS SG : rot -153:sc= -0.354! 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=-0.00628 K(o=-0.0063,f=-1.6) USER MOD Single : A 48 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0481) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 19 3.088 -0.323 9.556 1.00 0.00 N ATOM 279 CA ASN A 19 3.742 -1.585 9.048 1.00 0.00 C ATOM 280 C ASN A 19 2.882 -2.092 7.895 1.00 0.00 C ATOM 281 O ASN A 19 2.028 -2.949 8.028 1.00 0.00 O ATOM 282 CB ASN A 19 3.784 -2.668 10.107 1.00 0.00 C ATOM 283 CG ASN A 19 4.676 -3.826 9.613 1.00 0.00 C ATOM 284 OD1 ASN A 19 4.127 -4.888 9.091 1.00 0.00 O flip ATOM 285 ND2 ASN A 19 5.887 -3.774 9.687 1.00 0.00 N flip ATOM 0 HA ASN A 19 4.767 -1.362 8.753 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.175 -2.265 11.041 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.777 -3.031 10.313 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.338 -2.954 10.091 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.453 -4.551 9.345 1.00 0.00 H new ATOM 292 N CYS A 20 3.174 -1.502 6.777 1.00 0.00 N ATOM 293 CA CYS A 20 2.456 -1.833 5.516 1.00 0.00 C ATOM 294 C CYS A 20 3.515 -2.101 4.445 1.00 0.00 C ATOM 295 O CYS A 20 4.680 -1.832 4.627 1.00 0.00 O ATOM 296 CB CYS A 20 1.573 -0.622 5.173 1.00 0.00 C ATOM 297 SG CYS A 20 0.630 0.053 6.565 1.00 0.00 S ATOM 0 H CYS A 20 3.896 -0.788 6.679 1.00 0.00 H new ATOM 0 HA CYS A 20 1.821 -2.716 5.596 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.205 0.166 4.765 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.876 -0.910 4.386 1.00 0.00 H new ATOM 0 HG CYS A 20 -0.445 0.633 6.120 1.00 0.00 H new ATOM 303 N THR A 21 3.058 -2.626 3.353 1.00 0.00 N ATOM 304 CA THR A 21 3.914 -2.968 2.173 1.00 0.00 C ATOM 305 C THR A 21 3.302 -2.147 1.037 1.00 0.00 C ATOM 306 O THR A 21 2.107 -1.927 1.067 1.00 0.00 O ATOM 307 CB THR A 21 3.801 -4.486 1.889 1.00 0.00 C ATOM 308 OG1 THR A 21 5.064 -5.003 2.257 1.00 0.00 O ATOM 309 CG2 THR A 21 3.674 -4.881 0.405 1.00 0.00 C ATOM 0 H THR A 21 2.072 -2.847 3.216 1.00 0.00 H new ATOM 0 HA THR A 21 4.973 -2.750 2.313 1.00 0.00 H new ATOM 0 HB THR A 21 2.914 -4.845 2.410 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.077 -5.972 2.108 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.602 -5.965 0.322 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.779 -4.424 -0.018 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.551 -4.533 -0.140 1.00 0.00 H new ATOM 317 N TYR A 22 4.093 -1.725 0.080 1.00 0.00 N ATOM 318 CA TYR A 22 3.483 -0.924 -1.028 1.00 0.00 C ATOM 319 C TYR A 22 3.974 -1.359 -2.409 1.00 0.00 C ATOM 320 O TYR A 22 5.018 -1.967 -2.558 1.00 0.00 O ATOM 321 CB TYR A 22 3.772 0.609 -0.754 1.00 0.00 C ATOM 322 CG TYR A 22 5.172 1.173 -1.110 1.00 0.00 C ATOM 323 CD1 TYR A 22 6.360 0.543 -0.798 1.00 0.00 C ATOM 324 CD2 TYR A 22 5.242 2.392 -1.758 1.00 0.00 C ATOM 325 CE1 TYR A 22 7.579 1.104 -1.118 1.00 0.00 C ATOM 326 CE2 TYR A 22 6.457 2.955 -2.082 1.00 0.00 C ATOM 327 CZ TYR A 22 7.636 2.314 -1.764 1.00 0.00 C ATOM 328 OH TYR A 22 8.854 2.877 -2.087 1.00 0.00 O ATOM 0 H TYR A 22 5.097 -1.892 0.016 1.00 0.00 H new ATOM 0 HA TYR A 22 2.407 -1.099 -1.040 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.031 1.189 -1.304 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.600 0.795 0.306 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.335 -0.411 -0.292 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.330 2.911 -2.014 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.492 0.589 -0.859 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.486 3.908 -2.590 1.00 0.00 H new ATOM 0 HH TYR A 22 8.708 3.733 -2.542 1.00 0.00 H new ATOM 338 N THR A 23 3.160 -1.008 -3.369 1.00 0.00 N ATOM 339 CA THR A 23 3.418 -1.320 -4.800 1.00 0.00 C ATOM 340 C THR A 23 3.520 -0.006 -5.576 1.00 0.00 C ATOM 341 O THR A 23 2.696 0.877 -5.450 1.00 0.00 O ATOM 342 CB THR A 23 2.251 -2.186 -5.350 1.00 0.00 C ATOM 343 OG1 THR A 23 2.264 -3.374 -4.567 1.00 0.00 O ATOM 344 CG2 THR A 23 2.525 -2.678 -6.781 1.00 0.00 C ATOM 0 H THR A 23 2.292 -0.497 -3.209 1.00 0.00 H new ATOM 0 HA THR A 23 4.349 -1.875 -4.910 1.00 0.00 H new ATOM 0 HB THR A 23 1.332 -1.601 -5.324 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.544 -3.969 -4.864 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.684 -3.279 -7.126 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.654 -1.821 -7.442 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.432 -3.283 -6.790 1.00 0.00 H new ATOM 352 N GLN A 24 4.563 0.019 -6.352 1.00 0.00 N ATOM 353 CA GLN A 24 4.946 1.156 -7.238 1.00 0.00 C ATOM 354 C GLN A 24 4.882 0.398 -8.560 1.00 0.00 C ATOM 355 O GLN A 24 5.720 -0.455 -8.790 1.00 0.00 O ATOM 356 CB GLN A 24 6.369 1.589 -6.778 1.00 0.00 C ATOM 357 CG GLN A 24 6.269 2.037 -5.285 1.00 0.00 C ATOM 358 CD GLN A 24 5.635 3.434 -5.268 1.00 0.00 C ATOM 359 OE1 GLN A 24 6.299 4.434 -5.441 1.00 0.00 O ATOM 360 NE2 GLN A 24 4.353 3.537 -5.073 1.00 0.00 N ATOM 0 H GLN A 24 5.214 -0.764 -6.411 1.00 0.00 H new ATOM 0 HA GLN A 24 4.367 2.079 -7.259 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.073 0.763 -6.883 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.740 2.405 -7.398 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.664 1.334 -4.713 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.256 2.058 -4.823 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.790 2.699 -4.927 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.910 4.456 -5.066 1.00 0.00 H new ATOM 533 N THR A 36 0.443 4.760 -6.150 1.00 0.00 N ATOM 534 CA THR A 36 1.045 4.179 -4.921 1.00 0.00 C ATOM 535 C THR A 36 -0.087 3.393 -4.252 1.00 0.00 C ATOM 536 O THR A 36 -1.005 3.989 -3.721 1.00 0.00 O ATOM 537 CB THR A 36 1.511 5.317 -4.009 1.00 0.00 C ATOM 538 OG1 THR A 36 2.533 5.997 -4.726 1.00 0.00 O ATOM 539 CG2 THR A 36 2.167 4.803 -2.726 1.00 0.00 C ATOM 0 HA THR A 36 1.905 3.543 -5.132 1.00 0.00 H new ATOM 0 HB THR A 36 0.650 5.930 -3.742 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.269 6.088 -5.665 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.480 5.649 -2.113 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.452 4.197 -2.170 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.037 4.197 -2.980 1.00 0.00 H new ATOM 547 N PHE A 37 0.008 2.092 -4.303 1.00 0.00 N ATOM 548 CA PHE A 37 -1.007 1.200 -3.698 1.00 0.00 C ATOM 549 C PHE A 37 -0.361 0.692 -2.406 1.00 0.00 C ATOM 550 O PHE A 37 0.809 0.371 -2.432 1.00 0.00 O ATOM 551 CB PHE A 37 -1.242 0.055 -4.639 1.00 0.00 C ATOM 552 CG PHE A 37 -1.705 0.492 -6.041 1.00 0.00 C ATOM 553 CD1 PHE A 37 -2.779 1.344 -6.226 1.00 0.00 C ATOM 554 CD2 PHE A 37 -1.045 0.000 -7.149 1.00 0.00 C ATOM 555 CE1 PHE A 37 -3.186 1.694 -7.498 1.00 0.00 C ATOM 556 CE2 PHE A 37 -1.450 0.350 -8.418 1.00 0.00 C ATOM 557 CZ PHE A 37 -2.519 1.193 -8.595 1.00 0.00 C ATOM 0 H PHE A 37 0.777 1.600 -4.757 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.960 1.693 -3.506 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.322 -0.521 -4.733 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.992 -0.609 -4.209 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.303 1.739 -5.368 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.204 -0.665 -7.020 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -4.026 2.359 -7.633 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.925 -0.040 -9.277 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.836 1.463 -9.591 1.00 0.00 H new ATOM 567 N VAL A 38 -1.100 0.622 -1.329 1.00 0.00 N ATOM 568 CA VAL A 38 -0.498 0.135 -0.052 1.00 0.00 C ATOM 569 C VAL A 38 -1.439 -0.862 0.634 1.00 0.00 C ATOM 570 O VAL A 38 -2.640 -0.671 0.643 1.00 0.00 O ATOM 571 CB VAL A 38 -0.271 1.324 0.873 1.00 0.00 C ATOM 572 CG1 VAL A 38 0.739 0.948 1.958 1.00 0.00 C ATOM 573 CG2 VAL A 38 0.172 2.576 0.094 1.00 0.00 C ATOM 0 H VAL A 38 -2.086 0.879 -1.278 1.00 0.00 H new ATOM 0 HA VAL A 38 0.447 -0.362 -0.269 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.217 1.576 1.351 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.899 1.801 2.618 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.355 0.108 2.537 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.684 0.666 1.494 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.324 3.402 0.789 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.104 2.367 -0.431 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.598 2.846 -0.629 1.00 0.00 H new ATOM 583 N VAL A 39 -0.836 -1.877 1.190 1.00 0.00 N ATOM 584 CA VAL A 39 -1.586 -2.946 1.904 1.00 0.00 C ATOM 585 C VAL A 39 -0.959 -3.142 3.285 1.00 0.00 C ATOM 586 O VAL A 39 0.234 -3.005 3.440 1.00 0.00 O ATOM 587 CB VAL A 39 -1.506 -4.253 1.058 1.00 0.00 C ATOM 588 CG1 VAL A 39 -0.044 -4.723 0.856 1.00 0.00 C ATOM 589 CG2 VAL A 39 -2.301 -5.374 1.760 1.00 0.00 C ATOM 0 H VAL A 39 0.175 -2.012 1.178 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.634 -2.676 2.034 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.932 -4.037 0.078 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.034 -5.637 0.261 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.519 -3.947 0.338 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.413 -4.917 1.826 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.244 -6.287 1.167 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.878 -5.556 2.748 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.343 -5.072 1.862 1.00 0.00 H new ATOM 599 N CYS A 40 -1.793 -3.460 4.235 1.00 0.00 N ATOM 600 CA CYS A 40 -1.315 -3.692 5.633 1.00 0.00 C ATOM 601 C CYS A 40 -1.207 -5.175 5.964 1.00 0.00 C ATOM 602 O CYS A 40 -2.114 -5.799 6.470 1.00 0.00 O ATOM 603 CB CYS A 40 -2.249 -3.108 6.674 1.00 0.00 C ATOM 604 SG CYS A 40 -1.917 -3.686 8.361 1.00 0.00 S ATOM 0 H CYS A 40 -2.798 -3.571 4.104 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.341 -3.204 5.667 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.171 -2.021 6.650 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.276 -3.359 6.409 1.00 0.00 H new ATOM 0 HG CYS A 40 -3.042 -3.881 8.982 1.00 0.00 H new ATOM 610 N ASN A 41 -0.056 -5.668 5.638 1.00 0.00 N ATOM 611 CA ASN A 41 0.398 -7.076 5.832 1.00 0.00 C ATOM 612 C ASN A 41 -0.110 -7.713 7.138 1.00 0.00 C ATOM 613 O ASN A 41 -0.300 -8.908 7.241 1.00 0.00 O ATOM 614 CB ASN A 41 1.884 -7.065 5.905 1.00 0.00 C ATOM 615 CG ASN A 41 2.524 -6.348 4.738 1.00 0.00 C ATOM 616 OD1 ASN A 41 2.730 -5.072 4.901 1.00 0.00 O flip ATOM 617 ND2 ASN A 41 2.831 -6.913 3.706 1.00 0.00 N flip ATOM 0 H ASN A 41 0.663 -5.092 5.200 1.00 0.00 H new ATOM 0 HA ASN A 41 0.003 -7.659 5.000 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.194 -6.586 6.834 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.249 -8.092 5.939 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.660 -7.913 3.602 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.260 -6.387 2.945 1.00 0.00 H new ATOM 624 N GLU A 42 -0.307 -6.828 8.081 1.00 0.00 N ATOM 625 CA GLU A 42 -0.763 -7.171 9.451 1.00 0.00 C ATOM 626 C GLU A 42 -2.204 -7.500 9.798 1.00 0.00 C ATOM 627 O GLU A 42 -2.430 -8.510 10.438 1.00 0.00 O ATOM 628 CB GLU A 42 -0.222 -5.997 10.288 1.00 0.00 C ATOM 629 CG GLU A 42 1.300 -5.736 9.948 1.00 0.00 C ATOM 630 CD GLU A 42 2.226 -6.685 10.730 1.00 0.00 C ATOM 631 OE1 GLU A 42 2.152 -7.873 10.457 1.00 0.00 O ATOM 632 OE2 GLU A 42 2.959 -6.163 11.559 1.00 0.00 O ATOM 0 H GLU A 42 -0.160 -5.828 7.941 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.387 -8.175 9.646 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.806 -5.099 10.087 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.332 -6.217 11.350 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.462 -5.868 8.878 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.554 -4.703 10.184 1.00 0.00 H new ATOM 639 N CYS A 43 -3.131 -6.688 9.399 1.00 0.00 N ATOM 640 CA CYS A 43 -4.558 -6.979 9.721 1.00 0.00 C ATOM 641 C CYS A 43 -5.159 -7.237 8.354 1.00 0.00 C ATOM 642 O CYS A 43 -6.160 -7.919 8.232 1.00 0.00 O ATOM 643 CB CYS A 43 -5.234 -5.769 10.385 1.00 0.00 C ATOM 644 SG CYS A 43 -5.567 -4.327 9.352 1.00 0.00 S ATOM 0 H CYS A 43 -2.970 -5.835 8.864 1.00 0.00 H new ATOM 0 HA CYS A 43 -4.681 -7.806 10.420 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.180 -6.104 10.809 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -4.607 -5.449 11.217 1.00 0.00 H new ATOM 0 HG CYS A 43 -6.139 -3.404 10.067 1.00 0.00 H new ATOM 650 N GLY A 44 -4.505 -6.660 7.370 1.00 0.00 N ATOM 651 CA GLY A 44 -4.991 -6.841 5.976 1.00 0.00 C ATOM 652 C GLY A 44 -5.950 -5.738 5.534 1.00 0.00 C ATOM 653 O GLY A 44 -7.095 -6.009 5.219 1.00 0.00 O ATOM 0 H GLY A 44 -3.671 -6.083 7.475 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.137 -6.866 5.299 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -5.492 -7.806 5.893 1.00 0.00 H new ATOM 657 N ASN A 45 -5.448 -4.533 5.521 1.00 0.00 N ATOM 658 CA ASN A 45 -6.242 -3.347 5.115 1.00 0.00 C ATOM 659 C ASN A 45 -5.610 -2.985 3.771 1.00 0.00 C ATOM 660 O ASN A 45 -4.475 -3.319 3.519 1.00 0.00 O ATOM 661 CB ASN A 45 -6.037 -2.252 6.168 1.00 0.00 C ATOM 662 CG ASN A 45 -7.021 -1.118 6.061 1.00 0.00 C ATOM 663 OD1 ASN A 45 -7.922 -1.070 5.250 1.00 0.00 O ATOM 664 ND2 ASN A 45 -6.834 -0.169 6.924 1.00 0.00 N ATOM 0 H ASN A 45 -4.486 -4.319 5.785 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.318 -3.498 5.034 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -6.114 -2.696 7.161 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.026 -1.855 6.074 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.452 0.642 6.932 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.069 -0.234 7.595 1.00 0.00 H new ATOM 671 N ARG A 46 -6.344 -2.319 2.936 1.00 0.00 N ATOM 672 CA ARG A 46 -5.801 -1.930 1.598 1.00 0.00 C ATOM 673 C ARG A 46 -6.348 -0.571 1.170 1.00 0.00 C ATOM 674 O ARG A 46 -7.546 -0.362 1.161 1.00 0.00 O ATOM 675 CB ARG A 46 -6.174 -3.036 0.565 1.00 0.00 C ATOM 676 CG ARG A 46 -7.694 -3.394 0.487 1.00 0.00 C ATOM 677 CD ARG A 46 -8.214 -4.027 1.807 1.00 0.00 C ATOM 678 NE ARG A 46 -9.531 -4.677 1.549 1.00 0.00 N ATOM 679 CZ ARG A 46 -10.592 -4.261 2.181 1.00 0.00 C ATOM 680 NH1 ARG A 46 -11.210 -3.207 1.725 1.00 0.00 N ATOM 681 NH2 ARG A 46 -10.990 -4.908 3.243 1.00 0.00 N ATOM 0 H ARG A 46 -7.303 -2.022 3.116 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.716 -1.841 1.653 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.843 -2.714 -0.422 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.617 -3.940 0.809 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -8.267 -2.493 0.267 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.861 -4.087 -0.337 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.499 -4.760 2.180 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.316 -3.262 2.577 1.00 0.00 H new ATOM 0 HE ARG A 46 -9.601 -5.444 0.880 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -10.860 -2.731 0.894 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -12.043 -2.859 2.200 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.472 -5.725 3.566 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -11.818 -4.596 3.750 1.00 0.00 H new ATOM 695 N TRP A 47 -5.442 0.313 0.833 1.00 0.00 N ATOM 696 CA TRP A 47 -5.825 1.682 0.400 1.00 0.00 C ATOM 697 C TRP A 47 -4.828 2.205 -0.638 1.00 0.00 C ATOM 698 O TRP A 47 -3.856 1.549 -0.959 1.00 0.00 O ATOM 699 CB TRP A 47 -5.859 2.537 1.670 1.00 0.00 C ATOM 700 CG TRP A 47 -4.452 2.657 2.263 1.00 0.00 C ATOM 701 CD1 TRP A 47 -3.679 3.743 2.043 1.00 0.00 C ATOM 702 CD2 TRP A 47 -3.792 1.769 3.047 1.00 0.00 C ATOM 703 NE1 TRP A 47 -2.579 3.461 2.713 1.00 0.00 N ATOM 704 CE2 TRP A 47 -2.550 2.298 3.350 1.00 0.00 C ATOM 705 CE3 TRP A 47 -4.126 0.516 3.542 1.00 0.00 C ATOM 706 CZ2 TRP A 47 -1.665 1.583 4.136 1.00 0.00 C ATOM 707 CZ3 TRP A 47 -3.243 -0.189 4.324 1.00 0.00 C ATOM 708 CH2 TRP A 47 -2.016 0.343 4.619 1.00 0.00 C ATOM 0 H TRP A 47 -4.438 0.136 0.842 1.00 0.00 H new ATOM 0 HA TRP A 47 -6.800 1.706 -0.087 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -6.251 3.528 1.440 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -6.533 2.090 2.401 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -3.906 4.625 1.462 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -1.789 4.106 2.740 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -5.091 0.090 3.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.696 1.999 4.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -3.516 -1.162 4.706 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.322 -0.212 5.232 1.00 0.00 H new ATOM 719 N LYS A 48 -5.106 3.380 -1.137 1.00 0.00 N ATOM 720 CA LYS A 48 -4.210 4.011 -2.163 1.00 0.00 C ATOM 721 C LYS A 48 -3.850 5.454 -1.762 1.00 0.00 C ATOM 722 O LYS A 48 -4.550 6.103 -1.008 1.00 0.00 O ATOM 723 CB LYS A 48 -4.902 4.082 -3.531 1.00 0.00 C ATOM 724 CG LYS A 48 -5.560 2.753 -3.964 1.00 0.00 C ATOM 725 CD LYS A 48 -6.417 3.062 -5.217 1.00 0.00 C ATOM 726 CE LYS A 48 -6.803 1.775 -5.972 1.00 0.00 C ATOM 727 NZ LYS A 48 -7.550 0.837 -5.088 1.00 0.00 N ATOM 0 H LYS A 48 -5.920 3.937 -0.879 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.315 3.392 -2.221 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.663 4.862 -3.503 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.171 4.377 -4.283 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.802 2.003 -4.190 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.179 2.350 -3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.320 3.594 -4.919 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.863 3.723 -5.883 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.414 2.028 -6.838 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.904 1.287 -6.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.929 0.052 -5.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.909 0.461 -4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -8.335 1.343 -4.630 1.00 0.00 H new