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 72:sc= -3.34! USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 24 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0.56) USER MOD Set 2.2: A 36 THR OG1 : rot 23:sc= 0.555 USER MOD Set 3.1: A 21 THR OG1 : rot 80:sc= 1.14 USER MOD Set 3.2: A 41 ASN :FLIP amide:sc= -0.205 F(o=-3!,f=0.93) USER MOD Single : A 19 ASN : amide:sc= -0.0653 X(o=-0.065,f=-0.042) USER MOD Single : A 20 CYS SG : rot 160:sc= -0.376 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=-0.00814 K(o=-0.0081,f=-0.61) USER MOD Single : A 48 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0276) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 19 7.291 -7.203 2.599 1.00 0.00 N ATOM 279 CA ASN A 19 6.561 -7.736 1.400 1.00 0.00 C ATOM 280 C ASN A 19 5.128 -7.244 1.492 1.00 0.00 C ATOM 281 O ASN A 19 4.182 -7.951 1.783 1.00 0.00 O ATOM 282 CB ASN A 19 6.592 -9.259 1.388 1.00 0.00 C ATOM 283 CG ASN A 19 5.855 -9.782 0.139 1.00 0.00 C ATOM 284 OD1 ASN A 19 6.331 -9.652 -0.972 1.00 0.00 O ATOM 285 ND2 ASN A 19 4.695 -10.374 0.261 1.00 0.00 N ATOM 0 HA ASN A 19 7.033 -7.390 0.481 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.623 -9.612 1.388 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.121 -9.649 2.290 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.208 -10.716 -0.567 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.278 -10.493 1.184 1.00 0.00 H new ATOM 292 N CYS A 20 5.067 -5.982 1.215 1.00 0.00 N ATOM 293 CA CYS A 20 3.795 -5.219 1.223 1.00 0.00 C ATOM 294 C CYS A 20 3.623 -4.821 -0.239 1.00 0.00 C ATOM 295 O CYS A 20 4.552 -4.828 -1.018 1.00 0.00 O ATOM 296 CB CYS A 20 3.942 -3.987 2.124 1.00 0.00 C ATOM 297 SG CYS A 20 4.286 -4.329 3.869 1.00 0.00 S ATOM 0 H CYS A 20 5.883 -5.421 0.972 1.00 0.00 H new ATOM 0 HA CYS A 20 2.941 -5.778 1.606 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.745 -3.364 1.729 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.025 -3.402 2.061 1.00 0.00 H new ATOM 0 HG CYS A 20 4.799 -3.272 4.425 1.00 0.00 H new ATOM 303 N THR A 21 2.421 -4.482 -0.570 1.00 0.00 N ATOM 304 CA THR A 21 2.087 -4.066 -1.964 1.00 0.00 C ATOM 305 C THR A 21 1.510 -2.669 -1.852 1.00 0.00 C ATOM 306 O THR A 21 0.816 -2.398 -0.891 1.00 0.00 O ATOM 307 CB THR A 21 1.053 -5.033 -2.540 1.00 0.00 C ATOM 308 OG1 THR A 21 1.752 -6.254 -2.717 1.00 0.00 O ATOM 309 CG2 THR A 21 0.635 -4.649 -3.949 1.00 0.00 C ATOM 0 H THR A 21 1.631 -4.473 0.076 1.00 0.00 H new ATOM 0 HA THR A 21 2.956 -4.077 -2.622 1.00 0.00 H new ATOM 0 HB THR A 21 0.183 -5.057 -1.883 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.815 -6.722 -1.858 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.101 -5.364 -4.318 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.198 -3.651 -3.939 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.508 -4.657 -4.602 1.00 0.00 H new ATOM 317 N TYR A 22 1.802 -1.829 -2.809 1.00 0.00 N ATOM 318 CA TYR A 22 1.247 -0.454 -2.733 1.00 0.00 C ATOM 319 C TYR A 22 0.465 -0.153 -4.009 1.00 0.00 C ATOM 320 O TYR A 22 0.849 -0.511 -5.106 1.00 0.00 O ATOM 321 CB TYR A 22 2.453 0.525 -2.474 1.00 0.00 C ATOM 322 CG TYR A 22 3.388 0.895 -3.655 1.00 0.00 C ATOM 323 CD1 TYR A 22 3.723 0.048 -4.690 1.00 0.00 C ATOM 324 CD2 TYR A 22 3.947 2.156 -3.653 1.00 0.00 C ATOM 325 CE1 TYR A 22 4.587 0.445 -5.686 1.00 0.00 C ATOM 326 CE2 TYR A 22 4.812 2.559 -4.643 1.00 0.00 C ATOM 327 CZ TYR A 22 5.140 1.705 -5.671 1.00 0.00 C ATOM 328 OH TYR A 22 6.012 2.101 -6.663 1.00 0.00 O ATOM 0 H TYR A 22 2.387 -2.031 -3.620 1.00 0.00 H new ATOM 0 HA TYR A 22 0.537 -0.333 -1.915 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.044 1.453 -2.075 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.071 0.086 -1.690 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.300 -0.945 -4.720 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.700 2.842 -2.856 1.00 0.00 H new ATOM 0 HE1 TYR A 22 4.833 -0.238 -6.486 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.236 3.552 -4.614 1.00 0.00 H new ATOM 0 HH TYR A 22 6.304 3.021 -6.494 1.00 0.00 H new ATOM 338 N THR A 23 -0.632 0.518 -3.783 1.00 0.00 N ATOM 339 CA THR A 23 -1.569 0.925 -4.866 1.00 0.00 C ATOM 340 C THR A 23 -1.423 2.424 -5.036 1.00 0.00 C ATOM 341 O THR A 23 -1.321 3.170 -4.080 1.00 0.00 O ATOM 342 CB THR A 23 -3.016 0.572 -4.457 1.00 0.00 C ATOM 343 OG1 THR A 23 -3.042 -0.849 -4.438 1.00 0.00 O ATOM 344 CG2 THR A 23 -4.038 0.983 -5.533 1.00 0.00 C ATOM 0 H THR A 23 -0.927 0.812 -2.852 1.00 0.00 H new ATOM 0 HA THR A 23 -1.345 0.408 -5.799 1.00 0.00 H new ATOM 0 HB THR A 23 -3.267 1.069 -3.520 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.937 -1.156 -4.183 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.042 0.716 -5.203 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.984 2.060 -5.694 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.813 0.465 -6.465 1.00 0.00 H new ATOM 352 N GLN A 24 -1.435 2.775 -6.290 1.00 0.00 N ATOM 353 CA GLN A 24 -1.297 4.189 -6.711 1.00 0.00 C ATOM 354 C GLN A 24 -2.617 4.665 -7.339 1.00 0.00 C ATOM 355 O GLN A 24 -2.689 4.994 -8.507 1.00 0.00 O ATOM 356 CB GLN A 24 -0.081 4.199 -7.679 1.00 0.00 C ATOM 357 CG GLN A 24 1.203 3.687 -6.920 1.00 0.00 C ATOM 358 CD GLN A 24 1.946 4.843 -6.228 1.00 0.00 C ATOM 359 OE1 GLN A 24 1.310 5.627 -5.403 1.00 0.00 O flip ATOM 360 NE2 GLN A 24 3.128 5.035 -6.431 1.00 0.00 N flip ATOM 0 H GLN A 24 -1.538 2.116 -7.062 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.112 4.887 -5.894 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.284 3.563 -8.541 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.086 5.207 -8.059 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.916 2.942 -6.178 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.872 3.194 -7.625 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.640 4.430 -7.074 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.609 5.801 -5.959 1.00 0.00 H new ATOM 533 N THR A 36 -0.672 6.929 -2.127 1.00 0.00 N ATOM 534 CA THR A 36 0.219 5.748 -1.965 1.00 0.00 C ATOM 535 C THR A 36 -0.333 5.000 -0.748 1.00 0.00 C ATOM 536 O THR A 36 -0.013 5.287 0.392 1.00 0.00 O ATOM 537 CB THR A 36 1.668 6.265 -1.765 1.00 0.00 C ATOM 538 OG1 THR A 36 1.840 7.234 -2.798 1.00 0.00 O ATOM 539 CG2 THR A 36 2.672 5.161 -2.165 1.00 0.00 C ATOM 0 HA THR A 36 0.245 5.076 -2.823 1.00 0.00 H new ATOM 0 HB THR A 36 1.819 6.605 -0.740 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.963 7.562 -3.088 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.689 5.526 -2.024 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.512 4.281 -1.542 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.524 4.896 -3.212 1.00 0.00 H new ATOM 547 N PHE A 37 -1.171 4.050 -1.090 1.00 0.00 N ATOM 548 CA PHE A 37 -1.862 3.166 -0.128 1.00 0.00 C ATOM 549 C PHE A 37 -0.972 1.927 -0.042 1.00 0.00 C ATOM 550 O PHE A 37 -0.705 1.327 -1.059 1.00 0.00 O ATOM 551 CB PHE A 37 -3.218 2.771 -0.700 1.00 0.00 C ATOM 552 CG PHE A 37 -4.174 3.945 -1.019 1.00 0.00 C ATOM 553 CD1 PHE A 37 -4.352 4.989 -0.136 1.00 0.00 C ATOM 554 CD2 PHE A 37 -4.898 3.950 -2.200 1.00 0.00 C ATOM 555 CE1 PHE A 37 -5.235 6.012 -0.416 1.00 0.00 C ATOM 556 CE2 PHE A 37 -5.782 4.971 -2.483 1.00 0.00 C ATOM 557 CZ PHE A 37 -5.954 6.007 -1.590 1.00 0.00 C ATOM 0 H PHE A 37 -1.409 3.851 -2.061 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.022 3.638 0.841 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.055 2.200 -1.614 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.712 2.106 0.008 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.793 5.006 0.788 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.769 3.145 -2.908 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -5.363 6.820 0.289 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.341 4.958 -3.407 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.646 6.807 -1.809 1.00 0.00 H new ATOM 567 N VAL A 38 -0.545 1.571 1.136 1.00 0.00 N ATOM 568 CA VAL A 38 0.334 0.375 1.301 1.00 0.00 C ATOM 569 C VAL A 38 -0.381 -0.638 2.187 1.00 0.00 C ATOM 570 O VAL A 38 -0.843 -0.301 3.260 1.00 0.00 O ATOM 571 CB VAL A 38 1.655 0.785 1.976 1.00 0.00 C ATOM 572 CG1 VAL A 38 2.697 -0.345 1.792 1.00 0.00 C ATOM 573 CG2 VAL A 38 2.151 2.137 1.414 1.00 0.00 C ATOM 0 H VAL A 38 -0.768 2.061 2.002 1.00 0.00 H new ATOM 0 HA VAL A 38 0.548 -0.058 0.324 1.00 0.00 H new ATOM 0 HB VAL A 38 1.498 0.926 3.045 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.634 -0.057 2.269 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.324 -1.262 2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.868 -0.513 0.729 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.086 2.413 1.902 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.315 2.047 0.340 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.402 2.906 1.603 1.00 0.00 H new ATOM 583 N VAL A 39 -0.441 -1.846 1.698 1.00 0.00 N ATOM 584 CA VAL A 39 -1.105 -2.947 2.449 1.00 0.00 C ATOM 585 C VAL A 39 -0.110 -4.092 2.635 1.00 0.00 C ATOM 586 O VAL A 39 0.674 -4.376 1.753 1.00 0.00 O ATOM 587 CB VAL A 39 -2.349 -3.457 1.658 1.00 0.00 C ATOM 588 CG1 VAL A 39 -3.396 -2.321 1.578 1.00 0.00 C ATOM 589 CG2 VAL A 39 -1.953 -3.833 0.207 1.00 0.00 C ATOM 0 H VAL A 39 -0.052 -2.120 0.796 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.432 -2.579 3.421 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.750 -4.331 2.171 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -4.269 -2.669 1.026 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.695 -2.030 2.585 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.962 -1.462 1.066 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.833 -4.187 -0.330 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.547 -2.956 -0.298 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.200 -4.621 0.228 1.00 0.00 H new ATOM 599 N CYS A 40 -0.183 -4.708 3.784 1.00 0.00 N ATOM 600 CA CYS A 40 0.727 -5.853 4.099 1.00 0.00 C ATOM 601 C CYS A 40 0.012 -7.171 3.848 1.00 0.00 C ATOM 602 O CYS A 40 -0.711 -7.698 4.665 1.00 0.00 O ATOM 603 CB CYS A 40 1.165 -5.835 5.559 1.00 0.00 C ATOM 604 SG CYS A 40 1.908 -7.367 6.181 1.00 0.00 S ATOM 0 H CYS A 40 -0.840 -4.466 4.526 1.00 0.00 H new ATOM 0 HA CYS A 40 1.601 -5.754 3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.882 -5.025 5.693 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.298 -5.598 6.176 1.00 0.00 H new ATOM 0 HG CYS A 40 3.095 -7.511 5.672 1.00 0.00 H new ATOM 610 N ASN A 41 0.274 -7.636 2.666 1.00 0.00 N ATOM 611 CA ASN A 41 -0.249 -8.910 2.091 1.00 0.00 C ATOM 612 C ASN A 41 0.015 -10.094 3.031 1.00 0.00 C ATOM 613 O ASN A 41 -0.534 -11.167 2.870 1.00 0.00 O ATOM 614 CB ASN A 41 0.477 -9.141 0.789 1.00 0.00 C ATOM 615 CG ASN A 41 0.477 -7.879 -0.063 1.00 0.00 C ATOM 616 OD1 ASN A 41 1.618 -7.260 -0.175 1.00 0.00 O flip ATOM 617 ND2 ASN A 41 -0.519 -7.452 -0.611 1.00 0.00 N flip ATOM 0 H ASN A 41 0.885 -7.139 2.017 1.00 0.00 H new ATOM 0 HA ASN A 41 -1.327 -8.834 1.946 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.503 -9.449 0.990 1.00 0.00 H new ATOM 0 HB3 ASN A 41 0.001 -9.954 0.242 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -1.406 -7.947 -0.515 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -0.469 -6.599 -1.167 1.00 0.00 H new ATOM 624 N GLU A 42 0.865 -9.821 3.986 1.00 0.00 N ATOM 625 CA GLU A 42 1.291 -10.803 4.995 1.00 0.00 C ATOM 626 C GLU A 42 0.358 -11.083 6.164 1.00 0.00 C ATOM 627 O GLU A 42 -0.052 -12.217 6.328 1.00 0.00 O ATOM 628 CB GLU A 42 2.699 -10.313 5.456 1.00 0.00 C ATOM 629 CG GLU A 42 3.509 -9.741 4.219 1.00 0.00 C ATOM 630 CD GLU A 42 4.881 -9.201 4.646 1.00 0.00 C ATOM 631 OE1 GLU A 42 4.908 -8.045 5.038 1.00 0.00 O ATOM 632 OE2 GLU A 42 5.824 -9.974 4.560 1.00 0.00 O ATOM 0 H GLU A 42 1.296 -8.904 4.102 1.00 0.00 H new ATOM 0 HA GLU A 42 1.292 -11.788 4.528 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.592 -9.542 6.219 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.249 -11.137 5.911 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.641 -10.526 3.475 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.935 -8.945 3.744 1.00 0.00 H new ATOM 639 N CYS A 43 0.032 -10.093 6.943 1.00 0.00 N ATOM 640 CA CYS A 43 -0.880 -10.326 8.097 1.00 0.00 C ATOM 641 C CYS A 43 -2.047 -9.394 7.845 1.00 0.00 C ATOM 642 O CYS A 43 -3.110 -9.574 8.409 1.00 0.00 O ATOM 643 CB CYS A 43 -0.190 -9.961 9.412 1.00 0.00 C ATOM 644 SG CYS A 43 0.131 -8.206 9.700 1.00 0.00 S ATOM 0 H CYS A 43 0.357 -9.132 6.832 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.183 -11.370 8.181 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.803 -10.334 10.233 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.761 -10.493 9.457 1.00 0.00 H new ATOM 0 HG CYS A 43 0.715 -8.055 10.851 1.00 0.00 H new ATOM 650 N GLY A 44 -1.802 -8.417 6.996 1.00 0.00 N ATOM 651 CA GLY A 44 -2.912 -7.458 6.700 1.00 0.00 C ATOM 652 C GLY A 44 -2.927 -6.150 7.511 1.00 0.00 C ATOM 653 O GLY A 44 -3.794 -5.942 8.339 1.00 0.00 O ATOM 0 H GLY A 44 -0.919 -8.248 6.515 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.868 -7.202 5.641 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.859 -7.972 6.865 1.00 0.00 H new ATOM 657 N ASN A 45 -1.965 -5.308 7.243 1.00 0.00 N ATOM 658 CA ASN A 45 -1.824 -3.983 7.925 1.00 0.00 C ATOM 659 C ASN A 45 -2.088 -3.027 6.748 1.00 0.00 C ATOM 660 O ASN A 45 -1.421 -3.165 5.749 1.00 0.00 O ATOM 661 CB ASN A 45 -0.379 -3.872 8.456 1.00 0.00 C ATOM 662 CG ASN A 45 -0.187 -2.755 9.450 1.00 0.00 C ATOM 663 OD1 ASN A 45 -1.042 -1.932 9.714 1.00 0.00 O ATOM 664 ND2 ASN A 45 0.976 -2.720 10.024 1.00 0.00 N ATOM 0 H ASN A 45 -1.240 -5.491 6.550 1.00 0.00 H new ATOM 0 HA ASN A 45 -2.477 -3.796 8.778 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.099 -4.816 8.924 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.298 -3.720 7.615 1.00 0.00 H new ATOM 0 HD21 ASN A 45 1.185 -1.994 10.709 1.00 0.00 H new ATOM 0 HD22 ASN A 45 1.681 -3.419 9.790 1.00 0.00 H new ATOM 671 N ARG A 46 -3.016 -2.105 6.836 1.00 0.00 N ATOM 672 CA ARG A 46 -3.254 -1.183 5.673 1.00 0.00 C ATOM 673 C ARG A 46 -3.101 0.265 6.157 1.00 0.00 C ATOM 674 O ARG A 46 -3.792 0.701 7.059 1.00 0.00 O ATOM 675 CB ARG A 46 -4.684 -1.470 5.107 1.00 0.00 C ATOM 676 CG ARG A 46 -5.824 -1.133 6.104 1.00 0.00 C ATOM 677 CD ARG A 46 -7.179 -1.552 5.507 1.00 0.00 C ATOM 678 NE ARG A 46 -8.258 -0.983 6.376 1.00 0.00 N ATOM 679 CZ ARG A 46 -9.108 -0.107 5.902 1.00 0.00 C ATOM 680 NH1 ARG A 46 -8.685 0.840 5.107 1.00 0.00 N ATOM 681 NH2 ARG A 46 -10.362 -0.195 6.247 1.00 0.00 N ATOM 0 H ARG A 46 -3.613 -1.949 7.648 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.532 -1.345 4.872 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.828 -0.892 4.194 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.752 -2.522 4.831 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.657 -1.649 7.049 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.826 -0.065 6.321 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.277 -1.183 4.486 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.257 -2.638 5.463 1.00 0.00 H new ATOM 0 HE ARG A 46 -8.332 -1.281 7.349 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.697 0.894 4.859 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.343 1.525 4.735 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.667 -0.937 6.876 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -11.038 0.479 5.888 1.00 0.00 H new ATOM 695 N TRP A 47 -2.183 0.968 5.541 1.00 0.00 N ATOM 696 CA TRP A 47 -1.930 2.385 5.924 1.00 0.00 C ATOM 697 C TRP A 47 -1.520 3.228 4.707 1.00 0.00 C ATOM 698 O TRP A 47 -1.206 2.707 3.660 1.00 0.00 O ATOM 699 CB TRP A 47 -0.836 2.340 7.000 1.00 0.00 C ATOM 700 CG TRP A 47 0.511 1.959 6.368 1.00 0.00 C ATOM 701 CD1 TRP A 47 1.433 2.883 5.993 1.00 0.00 C ATOM 702 CD2 TRP A 47 0.973 0.713 6.086 1.00 0.00 C ATOM 703 NE1 TRP A 47 2.408 2.147 5.504 1.00 0.00 N ATOM 704 CE2 TRP A 47 2.229 0.835 5.520 1.00 0.00 C ATOM 705 CE3 TRP A 47 0.441 -0.559 6.260 1.00 0.00 C ATOM 706 CZ2 TRP A 47 2.936 -0.282 5.132 1.00 0.00 C ATOM 707 CZ3 TRP A 47 1.163 -1.668 5.865 1.00 0.00 C ATOM 708 CH2 TRP A 47 2.404 -1.532 5.303 1.00 0.00 C ATOM 0 H TRP A 47 -1.596 0.616 4.785 1.00 0.00 H new ATOM 0 HA TRP A 47 -2.829 2.865 6.311 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -0.756 3.311 7.489 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.103 1.617 7.771 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.379 3.958 6.076 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.260 2.566 5.131 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.536 -0.680 6.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 3.915 -0.171 4.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 0.744 -2.654 6.001 1.00 0.00 H new ATOM 0 HH2 TRP A 47 2.960 -2.406 4.996 1.00 0.00 H new ATOM 719 N LYS A 48 -1.544 4.515 4.904 1.00 0.00 N ATOM 720 CA LYS A 48 -1.164 5.486 3.824 1.00 0.00 C ATOM 721 C LYS A 48 -0.115 6.418 4.451 1.00 0.00 C ATOM 722 O LYS A 48 -0.054 6.528 5.662 1.00 0.00 O ATOM 723 CB LYS A 48 -2.332 6.399 3.387 1.00 0.00 C ATOM 724 CG LYS A 48 -3.717 5.730 3.421 1.00 0.00 C ATOM 725 CD LYS A 48 -4.741 6.857 3.134 1.00 0.00 C ATOM 726 CE LYS A 48 -6.173 6.319 2.993 1.00 0.00 C ATOM 727 NZ LYS A 48 -6.631 5.704 4.268 1.00 0.00 N ATOM 0 H LYS A 48 -1.816 4.951 5.785 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.828 4.920 2.955 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.351 7.276 4.034 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.139 6.753 2.374 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.787 4.939 2.674 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.905 5.270 4.391 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.708 7.589 3.941 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -4.459 7.378 2.219 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.845 7.130 2.712 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.212 5.580 2.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.618 5.392 4.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.030 4.886 4.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.565 6.404 5.034 1.00 0.00 H new