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 180:sc= -2.04! USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= -1.78! USER MOD Set 2.1: A 22 TYR OH : rot 103:sc= 0.182 USER MOD Set 2.2: A 24 GLN : amide:sc= 0.165 X(o=0.5,f=0.13) USER MOD Set 2.3: A 36 THR OG1 : rot 29:sc= 0.157 USER MOD Set 3.1: A 21 THR OG1 : rot 180:sc= 0.242 USER MOD Set 3.2: A 41 ASN : amide:sc= -2.4! C(o=-2.2!,f=-2.2!) USER MOD Single : A 19 ASN : amide:sc=-0.00805 X(o=-0.008,f=-0.37) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 48 LYS NZ :NH3+ 144:sc= -0.294 (180deg=-1.28!) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 19 9.305 4.407 -3.900 1.00 0.00 N ATOM 279 CA ASN A 19 9.071 4.976 -2.531 1.00 0.00 C ATOM 280 C ASN A 19 7.568 4.964 -2.265 1.00 0.00 C ATOM 281 O ASN A 19 6.867 5.956 -2.230 1.00 0.00 O ATOM 282 CB ASN A 19 9.628 6.386 -2.466 1.00 0.00 C ATOM 283 CG ASN A 19 9.509 6.920 -1.028 1.00 0.00 C ATOM 284 OD1 ASN A 19 9.854 6.259 -0.067 1.00 0.00 O ATOM 285 ND2 ASN A 19 9.032 8.116 -0.837 1.00 0.00 N ATOM 0 HA ASN A 19 9.577 4.382 -1.770 1.00 0.00 H new ATOM 0 HB2 ASN A 19 10.671 6.391 -2.782 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.084 7.035 -3.152 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.951 8.488 0.109 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.739 8.681 -1.634 1.00 0.00 H new ATOM 292 N CYS A 20 7.151 3.749 -2.087 1.00 0.00 N ATOM 293 CA CYS A 20 5.730 3.410 -1.809 1.00 0.00 C ATOM 294 C CYS A 20 5.698 2.754 -0.422 1.00 0.00 C ATOM 295 O CYS A 20 6.590 2.041 -0.009 1.00 0.00 O ATOM 296 CB CYS A 20 5.216 2.429 -2.878 1.00 0.00 C ATOM 297 SG CYS A 20 5.160 3.036 -4.585 1.00 0.00 S ATOM 0 H CYS A 20 7.767 2.937 -2.124 1.00 0.00 H new ATOM 0 HA CYS A 20 5.094 4.295 -1.833 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.846 1.540 -2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.211 2.115 -2.596 1.00 0.00 H new ATOM 0 HG CYS A 20 4.709 2.098 -5.364 1.00 0.00 H new ATOM 303 N THR A 21 4.623 3.036 0.245 1.00 0.00 N ATOM 304 CA THR A 21 4.366 2.513 1.621 1.00 0.00 C ATOM 305 C THR A 21 3.164 1.586 1.549 1.00 0.00 C ATOM 306 O THR A 21 2.300 1.778 0.716 1.00 0.00 O ATOM 307 CB THR A 21 4.077 3.720 2.558 1.00 0.00 C ATOM 308 OG1 THR A 21 5.332 4.098 3.102 1.00 0.00 O ATOM 309 CG2 THR A 21 3.167 3.441 3.767 1.00 0.00 C ATOM 0 H THR A 21 3.878 3.631 -0.117 1.00 0.00 H new ATOM 0 HA THR A 21 5.223 1.963 2.010 1.00 0.00 H new ATOM 0 HB THR A 21 3.562 4.463 1.949 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.211 4.862 3.704 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.039 4.356 4.345 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.195 3.093 3.418 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.622 2.676 4.396 1.00 0.00 H new ATOM 317 N TYR A 22 3.134 0.605 2.410 1.00 0.00 N ATOM 318 CA TYR A 22 1.973 -0.324 2.390 1.00 0.00 C ATOM 319 C TYR A 22 1.544 -0.523 3.829 1.00 0.00 C ATOM 320 O TYR A 22 2.295 -0.279 4.758 1.00 0.00 O ATOM 321 CB TYR A 22 2.384 -1.687 1.683 1.00 0.00 C ATOM 322 CG TYR A 22 3.065 -2.788 2.522 1.00 0.00 C ATOM 323 CD1 TYR A 22 4.008 -2.558 3.492 1.00 0.00 C ATOM 324 CD2 TYR A 22 2.703 -4.093 2.265 1.00 0.00 C ATOM 325 CE1 TYR A 22 4.580 -3.595 4.195 1.00 0.00 C ATOM 326 CE2 TYR A 22 3.267 -5.132 2.957 1.00 0.00 C ATOM 327 CZ TYR A 22 4.211 -4.899 3.932 1.00 0.00 C ATOM 328 OH TYR A 22 4.766 -5.953 4.628 1.00 0.00 O ATOM 0 H TYR A 22 3.848 0.410 3.112 1.00 0.00 H new ATOM 0 HA TYR A 22 1.138 0.078 1.817 1.00 0.00 H new ATOM 0 HB2 TYR A 22 1.482 -2.116 1.246 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.052 -1.441 0.858 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.308 -1.543 3.709 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.963 -4.300 1.506 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.319 -3.387 4.954 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.968 -6.146 2.735 1.00 0.00 H new ATOM 0 HH TYR A 22 4.128 -6.275 5.298 1.00 0.00 H new ATOM 338 N THR A 23 0.320 -0.947 3.926 1.00 0.00 N ATOM 339 CA THR A 23 -0.309 -1.216 5.241 1.00 0.00 C ATOM 340 C THR A 23 -1.032 -2.538 5.065 1.00 0.00 C ATOM 341 O THR A 23 -1.476 -2.867 3.979 1.00 0.00 O ATOM 342 CB THR A 23 -1.284 -0.059 5.586 1.00 0.00 C ATOM 343 OG1 THR A 23 -1.837 -0.405 6.853 1.00 0.00 O ATOM 344 CG2 THR A 23 -2.499 0.007 4.645 1.00 0.00 C ATOM 0 H THR A 23 -0.287 -1.123 3.125 1.00 0.00 H new ATOM 0 HA THR A 23 0.406 -1.274 6.062 1.00 0.00 H new ATOM 0 HB THR A 23 -0.737 0.882 5.531 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.467 0.290 7.136 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.142 0.837 4.939 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.158 0.157 3.621 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.059 -0.926 4.708 1.00 0.00 H new ATOM 352 N GLN A 24 -1.127 -3.239 6.157 1.00 0.00 N ATOM 353 CA GLN A 24 -1.802 -4.560 6.135 1.00 0.00 C ATOM 354 C GLN A 24 -2.933 -4.486 7.168 1.00 0.00 C ATOM 355 O GLN A 24 -2.715 -4.598 8.360 1.00 0.00 O ATOM 356 CB GLN A 24 -0.711 -5.617 6.453 1.00 0.00 C ATOM 357 CG GLN A 24 0.597 -5.283 5.637 1.00 0.00 C ATOM 358 CD GLN A 24 1.504 -6.513 5.528 1.00 0.00 C ATOM 359 OE1 GLN A 24 2.335 -6.764 6.379 1.00 0.00 O ATOM 360 NE2 GLN A 24 1.376 -7.306 4.499 1.00 0.00 N ATOM 0 H GLN A 24 -0.765 -2.952 7.066 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.251 -4.835 5.181 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.495 -5.622 7.521 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.069 -6.614 6.195 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.329 -4.935 4.640 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.136 -4.471 6.124 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.681 -7.102 3.781 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.971 -8.130 4.413 1.00 0.00 H new ATOM 533 N THR A 36 -3.868 -6.405 1.667 1.00 0.00 N ATOM 534 CA THR A 36 -2.630 -5.572 1.524 1.00 0.00 C ATOM 535 C THR A 36 -2.866 -4.501 0.458 1.00 0.00 C ATOM 536 O THR A 36 -3.104 -4.825 -0.687 1.00 0.00 O ATOM 537 CB THR A 36 -1.461 -6.496 1.121 1.00 0.00 C ATOM 538 OG1 THR A 36 -1.304 -7.380 2.223 1.00 0.00 O ATOM 539 CG2 THR A 36 -0.136 -5.735 1.079 1.00 0.00 C ATOM 0 HA THR A 36 -2.387 -5.077 2.464 1.00 0.00 H new ATOM 0 HB THR A 36 -1.672 -6.951 0.153 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.167 -7.500 2.672 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.666 -6.416 0.792 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.204 -4.927 0.351 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.076 -5.319 2.064 1.00 0.00 H new ATOM 547 N PHE A 37 -2.789 -3.264 0.878 1.00 0.00 N ATOM 548 CA PHE A 37 -2.987 -2.096 -0.009 1.00 0.00 C ATOM 549 C PHE A 37 -1.561 -1.475 -0.183 1.00 0.00 C ATOM 550 O PHE A 37 -0.754 -1.596 0.717 1.00 0.00 O ATOM 551 CB PHE A 37 -3.874 -1.108 0.707 1.00 0.00 C ATOM 552 CG PHE A 37 -5.238 -1.630 1.215 1.00 0.00 C ATOM 553 CD1 PHE A 37 -6.009 -2.563 0.545 1.00 0.00 C ATOM 554 CD2 PHE A 37 -5.725 -1.102 2.398 1.00 0.00 C ATOM 555 CE1 PHE A 37 -7.235 -2.949 1.042 1.00 0.00 C ATOM 556 CE2 PHE A 37 -6.950 -1.487 2.899 1.00 0.00 C ATOM 557 CZ PHE A 37 -7.709 -2.412 2.219 1.00 0.00 C ATOM 0 H PHE A 37 -2.587 -3.014 1.846 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.441 -2.357 -0.965 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.323 -0.714 1.561 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.061 -0.271 0.034 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.646 -2.993 -0.377 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -5.135 -0.376 2.938 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.827 -3.676 0.506 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -7.314 -1.064 3.824 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.671 -2.715 2.606 1.00 0.00 H new ATOM 567 N VAL A 38 -1.289 -0.830 -1.295 1.00 0.00 N ATOM 568 CA VAL A 38 0.045 -0.193 -1.557 1.00 0.00 C ATOM 569 C VAL A 38 -0.302 1.225 -1.981 1.00 0.00 C ATOM 570 O VAL A 38 -1.112 1.412 -2.869 1.00 0.00 O ATOM 571 CB VAL A 38 0.801 -0.893 -2.716 1.00 0.00 C ATOM 572 CG1 VAL A 38 2.298 -0.402 -2.740 1.00 0.00 C ATOM 573 CG2 VAL A 38 0.721 -2.427 -2.561 1.00 0.00 C ATOM 0 H VAL A 38 -1.958 -0.715 -2.056 1.00 0.00 H new ATOM 0 HA VAL A 38 0.692 -0.252 -0.682 1.00 0.00 H new ATOM 0 HB VAL A 38 0.333 -0.630 -3.665 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.829 -0.894 -3.555 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.325 0.677 -2.889 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.777 -0.649 -1.793 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.256 -2.904 -3.382 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.173 -2.721 -1.614 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.323 -2.740 -2.578 1.00 0.00 H new ATOM 583 N VAL A 39 0.327 2.165 -1.332 1.00 0.00 N ATOM 584 CA VAL A 39 0.101 3.602 -1.619 1.00 0.00 C ATOM 585 C VAL A 39 1.430 4.316 -1.855 1.00 0.00 C ATOM 586 O VAL A 39 2.365 4.181 -1.092 1.00 0.00 O ATOM 587 CB VAL A 39 -0.682 4.209 -0.406 1.00 0.00 C ATOM 588 CG1 VAL A 39 0.007 3.854 0.941 1.00 0.00 C ATOM 589 CG2 VAL A 39 -0.771 5.754 -0.533 1.00 0.00 C ATOM 0 H VAL A 39 1.008 1.987 -0.593 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.484 3.730 -2.530 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.684 3.780 -0.418 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.559 4.289 1.765 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.043 2.771 1.057 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.021 4.253 0.947 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.318 6.158 0.319 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.234 6.176 -0.552 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.291 6.014 -1.455 1.00 0.00 H new ATOM 599 N CYS A 40 1.468 5.059 -2.923 1.00 0.00 N ATOM 600 CA CYS A 40 2.694 5.824 -3.273 1.00 0.00 C ATOM 601 C CYS A 40 2.731 7.052 -2.363 1.00 0.00 C ATOM 602 O CYS A 40 1.773 7.790 -2.267 1.00 0.00 O ATOM 603 CB CYS A 40 2.613 6.258 -4.735 1.00 0.00 C ATOM 604 SG CYS A 40 3.630 7.663 -5.242 1.00 0.00 S ATOM 0 H CYS A 40 0.692 5.170 -3.576 1.00 0.00 H new ATOM 0 HA CYS A 40 3.592 5.221 -3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.885 5.404 -5.356 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.573 6.497 -4.959 1.00 0.00 H new ATOM 0 HG CYS A 40 3.445 7.898 -6.507 1.00 0.00 H new ATOM 610 N ASN A 41 3.857 7.215 -1.725 1.00 0.00 N ATOM 611 CA ASN A 41 4.091 8.349 -0.792 1.00 0.00 C ATOM 612 C ASN A 41 4.460 9.589 -1.593 1.00 0.00 C ATOM 613 O ASN A 41 4.551 10.678 -1.058 1.00 0.00 O ATOM 614 CB ASN A 41 5.246 8.021 0.084 1.00 0.00 C ATOM 615 CG ASN A 41 4.985 6.806 0.936 1.00 0.00 C ATOM 616 OD1 ASN A 41 4.215 6.833 1.874 1.00 0.00 O ATOM 617 ND2 ASN A 41 5.622 5.717 0.628 1.00 0.00 N ATOM 0 H ASN A 41 4.653 6.583 -1.817 1.00 0.00 H new ATOM 0 HA ASN A 41 3.191 8.525 -0.203 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.129 7.849 -0.531 1.00 0.00 H new ATOM 0 HB3 ASN A 41 5.466 8.873 0.727 1.00 0.00 H new ATOM 0 HD21 ASN A 41 5.478 4.869 1.177 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.266 5.709 -0.163 1.00 0.00 H new ATOM 624 N GLU A 42 4.655 9.367 -2.863 1.00 0.00 N ATOM 625 CA GLU A 42 5.039 10.464 -3.771 1.00 0.00 C ATOM 626 C GLU A 42 3.979 11.358 -4.416 1.00 0.00 C ATOM 627 O GLU A 42 4.084 12.565 -4.303 1.00 0.00 O ATOM 628 CB GLU A 42 5.930 9.787 -4.821 1.00 0.00 C ATOM 629 CG GLU A 42 6.777 8.612 -4.193 1.00 0.00 C ATOM 630 CD GLU A 42 7.918 8.269 -5.159 1.00 0.00 C ATOM 631 OE1 GLU A 42 7.607 7.676 -6.181 1.00 0.00 O ATOM 632 OE2 GLU A 42 9.034 8.626 -4.819 1.00 0.00 O ATOM 0 H GLU A 42 4.561 8.455 -3.309 1.00 0.00 H new ATOM 0 HA GLU A 42 5.511 11.225 -3.150 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.310 9.398 -5.629 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.601 10.525 -5.261 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.177 8.909 -3.223 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.147 7.738 -4.024 1.00 0.00 H new ATOM 639 N CYS A 43 3.006 10.791 -5.064 1.00 0.00 N ATOM 640 CA CYS A 43 1.947 11.616 -5.712 1.00 0.00 C ATOM 641 C CYS A 43 0.658 11.154 -5.072 1.00 0.00 C ATOM 642 O CYS A 43 -0.354 11.825 -5.166 1.00 0.00 O ATOM 643 CB CYS A 43 1.901 11.355 -7.229 1.00 0.00 C ATOM 644 SG CYS A 43 1.350 9.719 -7.768 1.00 0.00 S ATOM 0 H CYS A 43 2.895 9.783 -5.175 1.00 0.00 H new ATOM 0 HA CYS A 43 2.126 12.683 -5.580 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.244 12.099 -7.680 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.899 11.525 -7.632 1.00 0.00 H new ATOM 0 HG CYS A 43 1.366 9.662 -9.067 1.00 0.00 H new ATOM 650 N GLY A 44 0.736 10.008 -4.433 1.00 0.00 N ATOM 651 CA GLY A 44 -0.508 9.500 -3.786 1.00 0.00 C ATOM 652 C GLY A 44 -1.338 8.684 -4.786 1.00 0.00 C ATOM 653 O GLY A 44 -2.482 8.993 -5.052 1.00 0.00 O ATOM 0 H GLY A 44 1.569 9.428 -4.335 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.251 8.881 -2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.098 10.336 -3.411 1.00 0.00 H new ATOM 657 N ASN A 45 -0.716 7.660 -5.301 1.00 0.00 N ATOM 658 CA ASN A 45 -1.353 6.739 -6.294 1.00 0.00 C ATOM 659 C ASN A 45 -1.534 5.501 -5.415 1.00 0.00 C ATOM 660 O ASN A 45 -0.557 5.039 -4.869 1.00 0.00 O ATOM 661 CB ASN A 45 -0.337 6.536 -7.440 1.00 0.00 C ATOM 662 CG ASN A 45 -0.900 5.990 -8.729 1.00 0.00 C ATOM 663 OD1 ASN A 45 -2.075 5.732 -8.911 1.00 0.00 O ATOM 664 ND2 ASN A 45 -0.008 5.816 -9.659 1.00 0.00 N ATOM 0 H ASN A 45 0.245 7.412 -5.067 1.00 0.00 H new ATOM 0 HA ASN A 45 -2.281 7.052 -6.772 1.00 0.00 H new ATOM 0 HB2 ASN A 45 0.140 7.493 -7.651 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.444 5.860 -7.092 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.286 5.454 -10.571 1.00 0.00 H new ATOM 0 HD22 ASN A 45 0.970 6.042 -9.476 1.00 0.00 H new ATOM 671 N ARG A 46 -2.727 4.988 -5.275 1.00 0.00 N ATOM 672 CA ARG A 46 -2.926 3.787 -4.412 1.00 0.00 C ATOM 673 C ARG A 46 -3.735 2.715 -5.121 1.00 0.00 C ATOM 674 O ARG A 46 -4.627 2.993 -5.900 1.00 0.00 O ATOM 675 CB ARG A 46 -3.659 4.185 -3.099 1.00 0.00 C ATOM 676 CG ARG A 46 -5.101 4.684 -3.374 1.00 0.00 C ATOM 677 CD ARG A 46 -5.883 4.784 -2.037 1.00 0.00 C ATOM 678 NE ARG A 46 -7.333 5.084 -2.274 1.00 0.00 N ATOM 679 CZ ARG A 46 -7.794 5.438 -3.445 1.00 0.00 C ATOM 680 NH1 ARG A 46 -8.072 4.514 -4.320 1.00 0.00 N ATOM 681 NH2 ARG A 46 -7.961 6.705 -3.705 1.00 0.00 N ATOM 0 H ARG A 46 -3.571 5.348 -5.720 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.939 3.385 -4.184 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.693 3.327 -2.427 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.095 4.966 -2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.072 5.657 -3.863 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.609 4.000 -4.054 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.789 3.848 -1.487 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.445 5.564 -1.415 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.984 5.009 -1.492 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.929 3.531 -4.087 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.433 4.773 -5.238 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.733 7.405 -2.999 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.320 6.996 -4.614 1.00 0.00 H new ATOM 695 N TRP A 47 -3.361 1.510 -4.814 1.00 0.00 N ATOM 696 CA TRP A 47 -4.031 0.316 -5.393 1.00 0.00 C ATOM 697 C TRP A 47 -3.862 -0.843 -4.389 1.00 0.00 C ATOM 698 O TRP A 47 -3.213 -0.674 -3.379 1.00 0.00 O ATOM 699 CB TRP A 47 -3.357 0.086 -6.745 1.00 0.00 C ATOM 700 CG TRP A 47 -1.896 -0.301 -6.544 1.00 0.00 C ATOM 701 CD1 TRP A 47 -1.503 -1.595 -6.539 1.00 0.00 C ATOM 702 CD2 TRP A 47 -0.833 0.525 -6.356 1.00 0.00 C ATOM 703 NE1 TRP A 47 -0.206 -1.501 -6.348 1.00 0.00 N ATOM 704 CE2 TRP A 47 0.285 -0.276 -6.228 1.00 0.00 C ATOM 705 CE3 TRP A 47 -0.663 1.909 -6.267 1.00 0.00 C ATOM 706 CZ2 TRP A 47 1.534 0.263 -6.024 1.00 0.00 C ATOM 707 CZ3 TRP A 47 0.592 2.439 -6.061 1.00 0.00 C ATOM 708 CH2 TRP A 47 1.690 1.623 -5.940 1.00 0.00 C ATOM 0 H TRP A 47 -2.600 1.296 -4.170 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.103 0.422 -5.560 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -3.878 -0.701 -7.290 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.422 0.990 -7.351 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -2.105 -2.484 -6.661 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.391 -2.327 -6.295 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -1.517 2.564 -6.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 2.393 -0.385 -5.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 0.714 3.510 -5.994 1.00 0.00 H new ATOM 0 HH2 TRP A 47 2.669 2.049 -5.780 1.00 0.00 H new ATOM 719 N LYS A 48 -4.438 -1.978 -4.678 1.00 0.00 N ATOM 720 CA LYS A 48 -4.317 -3.161 -3.754 1.00 0.00 C ATOM 721 C LYS A 48 -3.661 -4.343 -4.452 1.00 0.00 C ATOM 722 O LYS A 48 -3.500 -4.399 -5.657 1.00 0.00 O ATOM 723 CB LYS A 48 -5.729 -3.532 -3.249 1.00 0.00 C ATOM 724 CG LYS A 48 -5.848 -4.819 -2.378 1.00 0.00 C ATOM 725 CD LYS A 48 -7.346 -5.142 -2.107 1.00 0.00 C ATOM 726 CE LYS A 48 -7.877 -6.154 -3.136 1.00 0.00 C ATOM 727 NZ LYS A 48 -7.064 -7.404 -3.075 1.00 0.00 N ATOM 0 H LYS A 48 -4.992 -2.145 -5.518 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.679 -2.899 -2.910 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.114 -2.693 -2.670 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.380 -3.647 -4.115 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.373 -5.658 -2.887 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.321 -4.679 -1.434 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.460 -5.545 -1.101 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.935 -4.226 -2.153 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.924 -6.379 -2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.831 -5.727 -4.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.679 -8.226 -3.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.324 -7.373 -3.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.621 -7.485 -2.137 1.00 0.00 H new