USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=7 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= -5.35! USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 24 GLN : amide:sc= -2.53! C(o=-1.7!,f=-4!) USER MOD Set 2.3: A 36 THR OG1 : rot -49:sc= 0.811 USER MOD Set 3.1: A 21 THR OG1 : rot 163:sc= 0.553 USER MOD Set 3.2: A 41 ASN : amide:sc= -0.247 K(o=0.31,f=-0.57!) USER MOD Single : A 19 ASN : amide:sc= -0.365 X(o=-0.36,f=-0.11) USER MOD Single : A 20 CYS SG : rot 170:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 19 -8.538 -3.288 4.933 1.00 0.00 N ATOM 279 CA ASN A 19 -7.522 -4.241 5.479 1.00 0.00 C ATOM 280 C ASN A 19 -6.481 -4.356 4.374 1.00 0.00 C ATOM 281 O ASN A 19 -6.179 -5.388 3.804 1.00 0.00 O ATOM 282 CB ASN A 19 -8.180 -5.589 5.780 1.00 0.00 C ATOM 283 CG ASN A 19 -7.127 -6.545 6.376 1.00 0.00 C ATOM 284 OD1 ASN A 19 -6.568 -6.298 7.427 1.00 0.00 O ATOM 285 ND2 ASN A 19 -6.824 -7.642 5.735 1.00 0.00 N ATOM 0 HA ASN A 19 -7.076 -3.906 6.416 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.005 -5.456 6.479 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.600 -6.014 4.868 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.126 -8.280 6.117 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.286 -7.861 4.852 1.00 0.00 H new ATOM 292 N CYS A 20 -5.974 -3.181 4.144 1.00 0.00 N ATOM 293 CA CYS A 20 -4.928 -2.923 3.131 1.00 0.00 C ATOM 294 C CYS A 20 -3.696 -2.547 3.957 1.00 0.00 C ATOM 295 O CYS A 20 -3.792 -2.067 5.073 1.00 0.00 O ATOM 296 CB CYS A 20 -5.349 -1.743 2.235 1.00 0.00 C ATOM 297 SG CYS A 20 -6.883 -1.941 1.296 1.00 0.00 S ATOM 0 H CYS A 20 -6.264 -2.344 4.650 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.749 -3.776 2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.446 -0.857 2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.541 -1.547 1.530 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.216 -0.803 0.764 1.00 0.00 H new ATOM 303 N THR A 21 -2.580 -2.796 3.347 1.00 0.00 N ATOM 304 CA THR A 21 -1.248 -2.504 3.955 1.00 0.00 C ATOM 305 C THR A 21 -0.461 -1.647 2.967 1.00 0.00 C ATOM 306 O THR A 21 -0.569 -1.875 1.777 1.00 0.00 O ATOM 307 CB THR A 21 -0.548 -3.852 4.215 1.00 0.00 C ATOM 308 OG1 THR A 21 -1.124 -4.352 5.410 1.00 0.00 O ATOM 309 CG2 THR A 21 0.936 -3.728 4.540 1.00 0.00 C ATOM 0 H THR A 21 -2.528 -3.206 2.415 1.00 0.00 H new ATOM 0 HA THR A 21 -1.331 -1.963 4.897 1.00 0.00 H new ATOM 0 HB THR A 21 -0.662 -4.462 3.319 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.933 -5.310 5.489 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.355 -4.720 4.710 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.453 -3.253 3.706 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.063 -3.122 5.437 1.00 0.00 H new ATOM 317 N TYR A 22 0.297 -0.689 3.457 1.00 0.00 N ATOM 318 CA TYR A 22 1.074 0.145 2.496 1.00 0.00 C ATOM 319 C TYR A 22 2.555 0.010 2.811 1.00 0.00 C ATOM 320 O TYR A 22 2.987 -0.136 3.938 1.00 0.00 O ATOM 321 CB TYR A 22 0.585 1.649 2.565 1.00 0.00 C ATOM 322 CG TYR A 22 0.982 2.547 3.765 1.00 0.00 C ATOM 323 CD1 TYR A 22 1.276 2.107 5.034 1.00 0.00 C ATOM 324 CD2 TYR A 22 1.021 3.911 3.547 1.00 0.00 C ATOM 325 CE1 TYR A 22 1.594 2.987 6.045 1.00 0.00 C ATOM 326 CE2 TYR A 22 1.337 4.797 4.552 1.00 0.00 C ATOM 327 CZ TYR A 22 1.627 4.342 5.813 1.00 0.00 C ATOM 328 OH TYR A 22 1.949 5.224 6.824 1.00 0.00 O ATOM 0 H TYR A 22 0.406 -0.458 4.445 1.00 0.00 H new ATOM 0 HA TYR A 22 0.910 -0.199 1.475 1.00 0.00 H new ATOM 0 HB2 TYR A 22 0.938 2.145 1.661 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.504 1.637 2.518 1.00 0.00 H new ATOM 0 HD1 TYR A 22 1.257 1.048 5.243 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.798 4.292 2.562 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.820 2.608 7.031 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.357 5.857 4.346 1.00 0.00 H new ATOM 0 HH TYR A 22 1.924 6.141 6.479 1.00 0.00 H new ATOM 338 N THR A 23 3.261 0.066 1.722 1.00 0.00 N ATOM 339 CA THR A 23 4.734 -0.039 1.674 1.00 0.00 C ATOM 340 C THR A 23 5.273 1.320 1.247 1.00 0.00 C ATOM 341 O THR A 23 4.866 1.889 0.255 1.00 0.00 O ATOM 342 CB THR A 23 5.049 -1.173 0.665 1.00 0.00 C ATOM 343 OG1 THR A 23 4.724 -2.372 1.357 1.00 0.00 O ATOM 344 CG2 THR A 23 6.528 -1.308 0.330 1.00 0.00 C ATOM 0 H THR A 23 2.839 0.189 0.802 1.00 0.00 H new ATOM 0 HA THR A 23 5.201 -0.285 2.628 1.00 0.00 H new ATOM 0 HB THR A 23 4.506 -0.971 -0.258 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.897 -3.142 0.776 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.667 -2.122 -0.381 1.00 0.00 H new ATOM 0 HG22 THR A 23 6.888 -0.377 -0.109 1.00 0.00 H new ATOM 0 HG23 THR A 23 7.089 -1.521 1.240 1.00 0.00 H new ATOM 352 N GLN A 24 6.184 1.763 2.061 1.00 0.00 N ATOM 353 CA GLN A 24 6.880 3.067 1.890 1.00 0.00 C ATOM 354 C GLN A 24 8.255 2.653 1.368 1.00 0.00 C ATOM 355 O GLN A 24 9.210 2.610 2.115 1.00 0.00 O ATOM 356 CB GLN A 24 6.903 3.734 3.305 1.00 0.00 C ATOM 357 CG GLN A 24 5.452 3.820 3.900 1.00 0.00 C ATOM 358 CD GLN A 24 4.644 4.934 3.228 1.00 0.00 C ATOM 359 OE1 GLN A 24 4.649 5.109 2.026 1.00 0.00 O ATOM 360 NE2 GLN A 24 3.915 5.727 3.966 1.00 0.00 N ATOM 0 H GLN A 24 6.491 1.244 2.884 1.00 0.00 H new ATOM 0 HA GLN A 24 6.431 3.791 1.210 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.542 3.158 3.974 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.333 4.733 3.235 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.943 2.866 3.765 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.506 4.003 4.973 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.892 5.603 4.978 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.369 6.470 3.530 1.00 0.00 H new ATOM 533 N THR A 36 4.548 5.508 -1.800 1.00 0.00 N ATOM 534 CA THR A 36 3.408 4.888 -1.095 1.00 0.00 C ATOM 535 C THR A 36 2.704 3.972 -2.091 1.00 0.00 C ATOM 536 O THR A 36 1.926 4.403 -2.922 1.00 0.00 O ATOM 537 CB THR A 36 2.474 6.006 -0.612 1.00 0.00 C ATOM 538 OG1 THR A 36 3.278 6.856 0.196 1.00 0.00 O ATOM 539 CG2 THR A 36 1.417 5.470 0.341 1.00 0.00 C ATOM 0 HA THR A 36 3.725 4.307 -0.229 1.00 0.00 H new ATOM 0 HB THR A 36 2.005 6.479 -1.474 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.773 6.316 0.847 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.772 6.286 0.665 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.818 4.714 -0.167 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.902 5.025 1.210 1.00 0.00 H new ATOM 547 N PHE A 37 3.050 2.722 -1.942 1.00 0.00 N ATOM 548 CA PHE A 37 2.525 1.622 -2.760 1.00 0.00 C ATOM 549 C PHE A 37 1.534 0.998 -1.781 1.00 0.00 C ATOM 550 O PHE A 37 1.932 0.608 -0.706 1.00 0.00 O ATOM 551 CB PHE A 37 3.633 0.629 -3.063 1.00 0.00 C ATOM 552 CG PHE A 37 4.804 1.157 -3.922 1.00 0.00 C ATOM 553 CD1 PHE A 37 4.617 2.014 -4.991 1.00 0.00 C ATOM 554 CD2 PHE A 37 6.088 0.727 -3.629 1.00 0.00 C ATOM 555 CE1 PHE A 37 5.695 2.424 -5.751 1.00 0.00 C ATOM 556 CE2 PHE A 37 7.164 1.136 -4.386 1.00 0.00 C ATOM 557 CZ PHE A 37 6.970 1.985 -5.452 1.00 0.00 C ATOM 0 H PHE A 37 3.720 2.416 -1.236 1.00 0.00 H new ATOM 0 HA PHE A 37 2.104 1.923 -3.719 1.00 0.00 H new ATOM 0 HB2 PHE A 37 4.037 0.267 -2.118 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.194 -0.230 -3.572 1.00 0.00 H new ATOM 0 HD1 PHE A 37 3.624 2.364 -5.233 1.00 0.00 H new ATOM 0 HD2 PHE A 37 6.248 0.061 -2.794 1.00 0.00 H new ATOM 0 HE1 PHE A 37 5.540 3.093 -6.585 1.00 0.00 H new ATOM 0 HE2 PHE A 37 8.158 0.791 -4.143 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.810 2.306 -6.051 1.00 0.00 H new ATOM 567 N VAL A 38 0.289 0.911 -2.151 1.00 0.00 N ATOM 568 CA VAL A 38 -0.720 0.316 -1.230 1.00 0.00 C ATOM 569 C VAL A 38 -1.293 -0.912 -1.900 1.00 0.00 C ATOM 570 O VAL A 38 -1.709 -0.851 -3.042 1.00 0.00 O ATOM 571 CB VAL A 38 -1.855 1.308 -0.960 1.00 0.00 C ATOM 572 CG1 VAL A 38 -2.730 0.737 0.186 1.00 0.00 C ATOM 573 CG2 VAL A 38 -1.293 2.712 -0.667 1.00 0.00 C ATOM 0 H VAL A 38 -0.075 1.225 -3.050 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.245 0.064 -0.282 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.488 1.430 -1.839 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -3.547 1.426 0.398 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.138 -0.228 -0.114 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.121 0.611 1.081 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -2.116 3.401 -0.478 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.647 2.670 0.210 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.718 3.060 -1.525 1.00 0.00 H new ATOM 583 N VAL A 39 -1.287 -1.976 -1.144 1.00 0.00 N ATOM 584 CA VAL A 39 -1.814 -3.264 -1.649 1.00 0.00 C ATOM 585 C VAL A 39 -2.864 -3.776 -0.679 1.00 0.00 C ATOM 586 O VAL A 39 -2.694 -3.758 0.523 1.00 0.00 O ATOM 587 CB VAL A 39 -0.664 -4.292 -1.766 1.00 0.00 C ATOM 588 CG1 VAL A 39 -1.230 -5.652 -2.261 1.00 0.00 C ATOM 589 CG2 VAL A 39 0.391 -3.792 -2.767 1.00 0.00 C ATOM 0 H VAL A 39 -0.934 -2.002 -0.187 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.258 -3.121 -2.634 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.202 -4.417 -0.787 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.419 -6.375 -2.343 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.972 -6.018 -1.551 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.697 -5.518 -3.237 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.196 -4.523 -2.842 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.070 -3.658 -3.745 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.796 -2.840 -2.424 1.00 0.00 H new ATOM 599 N CYS A 40 -3.933 -4.218 -1.271 1.00 0.00 N ATOM 600 CA CYS A 40 -5.065 -4.771 -0.487 1.00 0.00 C ATOM 601 C CYS A 40 -4.744 -6.241 -0.269 1.00 0.00 C ATOM 602 O CYS A 40 -4.653 -7.022 -1.195 1.00 0.00 O ATOM 603 CB CYS A 40 -6.371 -4.653 -1.265 1.00 0.00 C ATOM 604 SG CYS A 40 -7.748 -5.627 -0.613 1.00 0.00 S ATOM 0 H CYS A 40 -4.072 -4.219 -2.281 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.188 -4.230 0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.668 -3.604 -1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.189 -4.956 -2.296 1.00 0.00 H new ATOM 0 HG CYS A 40 -8.799 -5.443 -1.355 1.00 0.00 H new ATOM 610 N ASN A 41 -4.582 -6.549 0.988 1.00 0.00 N ATOM 611 CA ASN A 41 -4.264 -7.923 1.442 1.00 0.00 C ATOM 612 C ASN A 41 -5.534 -8.775 1.393 1.00 0.00 C ATOM 613 O ASN A 41 -5.522 -9.923 1.793 1.00 0.00 O ATOM 614 CB ASN A 41 -3.810 -7.876 2.864 1.00 0.00 C ATOM 615 CG ASN A 41 -2.774 -6.802 3.148 1.00 0.00 C ATOM 616 OD1 ASN A 41 -1.715 -6.727 2.558 1.00 0.00 O ATOM 617 ND2 ASN A 41 -3.096 -5.954 4.082 1.00 0.00 N ATOM 0 H ASN A 41 -4.662 -5.872 1.746 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.490 -8.343 0.800 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.675 -7.710 3.505 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.395 -8.847 3.134 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.452 -5.204 4.334 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.992 -6.040 4.562 1.00 0.00 H new ATOM 624 N GLU A 42 -6.590 -8.184 0.898 1.00 0.00 N ATOM 625 CA GLU A 42 -7.880 -8.888 0.811 1.00 0.00 C ATOM 626 C GLU A 42 -8.196 -9.627 -0.475 1.00 0.00 C ATOM 627 O GLU A 42 -8.467 -10.813 -0.438 1.00 0.00 O ATOM 628 CB GLU A 42 -8.952 -7.832 1.126 1.00 0.00 C ATOM 629 CG GLU A 42 -8.426 -6.858 2.233 1.00 0.00 C ATOM 630 CD GLU A 42 -9.523 -5.892 2.683 1.00 0.00 C ATOM 631 OE1 GLU A 42 -10.497 -6.371 3.245 1.00 0.00 O ATOM 632 OE2 GLU A 42 -9.317 -4.713 2.440 1.00 0.00 O ATOM 0 H GLU A 42 -6.602 -7.226 0.547 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.844 -9.713 1.522 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.201 -7.272 0.224 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -9.868 -8.319 1.462 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.070 -7.433 3.088 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.575 -6.294 1.851 1.00 0.00 H new ATOM 639 N CYS A 43 -8.154 -8.922 -1.562 1.00 0.00 N ATOM 640 CA CYS A 43 -8.447 -9.542 -2.873 1.00 0.00 C ATOM 641 C CYS A 43 -7.209 -9.297 -3.707 1.00 0.00 C ATOM 642 O CYS A 43 -7.009 -9.961 -4.707 1.00 0.00 O ATOM 643 CB CYS A 43 -9.675 -8.859 -3.455 1.00 0.00 C ATOM 644 SG CYS A 43 -9.475 -7.131 -3.937 1.00 0.00 S ATOM 0 H CYS A 43 -7.926 -7.928 -1.598 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.664 -10.609 -2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.998 -9.423 -4.330 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -10.480 -8.919 -2.722 1.00 0.00 H new ATOM 0 HG CYS A 43 -10.597 -6.682 -4.416 1.00 0.00 H new ATOM 650 N GLY A 44 -6.410 -8.349 -3.265 1.00 0.00 N ATOM 651 CA GLY A 44 -5.172 -8.069 -4.054 1.00 0.00 C ATOM 652 C GLY A 44 -5.334 -6.953 -5.088 1.00 0.00 C ATOM 653 O GLY A 44 -5.277 -7.185 -6.280 1.00 0.00 O ATOM 0 H GLY A 44 -6.554 -7.782 -2.430 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.369 -7.801 -3.368 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.864 -8.982 -4.564 1.00 0.00 H new ATOM 657 N ASN A 45 -5.531 -5.773 -4.578 1.00 0.00 N ATOM 658 CA ASN A 45 -5.712 -4.538 -5.399 1.00 0.00 C ATOM 659 C ASN A 45 -4.425 -3.780 -5.089 1.00 0.00 C ATOM 660 O ASN A 45 -4.180 -3.512 -3.937 1.00 0.00 O ATOM 661 CB ASN A 45 -6.973 -3.837 -4.869 1.00 0.00 C ATOM 662 CG ASN A 45 -7.466 -2.704 -5.733 1.00 0.00 C ATOM 663 OD1 ASN A 45 -6.799 -2.163 -6.592 1.00 0.00 O ATOM 664 ND2 ASN A 45 -8.686 -2.339 -5.476 1.00 0.00 N ATOM 0 H ASN A 45 -5.577 -5.603 -3.573 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.853 -4.662 -6.473 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.769 -4.575 -4.769 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.768 -3.453 -3.870 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.112 -1.576 -6.003 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.218 -2.815 -4.748 1.00 0.00 H new ATOM 671 N ARG A 46 -3.634 -3.454 -6.073 1.00 0.00 N ATOM 672 CA ARG A 46 -2.364 -2.718 -5.795 1.00 0.00 C ATOM 673 C ARG A 46 -2.296 -1.438 -6.628 1.00 0.00 C ATOM 674 O ARG A 46 -2.325 -1.475 -7.845 1.00 0.00 O ATOM 675 CB ARG A 46 -1.205 -3.708 -6.094 1.00 0.00 C ATOM 676 CG ARG A 46 -1.244 -4.273 -7.536 1.00 0.00 C ATOM 677 CD ARG A 46 -0.446 -5.596 -7.607 1.00 0.00 C ATOM 678 NE ARG A 46 -1.167 -6.637 -6.803 1.00 0.00 N ATOM 679 CZ ARG A 46 -0.562 -7.300 -5.852 1.00 0.00 C ATOM 680 NH1 ARG A 46 0.027 -6.655 -4.880 1.00 0.00 N ATOM 681 NH2 ARG A 46 -0.576 -8.603 -5.907 1.00 0.00 N ATOM 0 H ARG A 46 -3.809 -3.664 -7.056 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.297 -2.389 -4.758 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.253 -3.202 -5.934 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.250 -4.535 -5.385 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.276 -4.445 -7.840 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.823 -3.547 -8.232 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.345 -5.921 -8.642 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.562 -5.450 -7.219 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.148 -6.832 -7.002 1.00 0.00 H new ATOM 0 HH11 ARG A 46 0.015 -5.635 -4.864 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.499 -7.171 -4.138 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.050 -9.076 -6.677 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.113 -9.149 -5.180 1.00 0.00 H new ATOM 695 N TRP A 47 -2.210 -0.340 -5.918 1.00 0.00 N ATOM 696 CA TRP A 47 -2.147 0.998 -6.561 1.00 0.00 C ATOM 697 C TRP A 47 -1.164 1.894 -5.798 1.00 0.00 C ATOM 698 O TRP A 47 -0.647 1.511 -4.770 1.00 0.00 O ATOM 699 CB TRP A 47 -3.592 1.525 -6.559 1.00 0.00 C ATOM 700 CG TRP A 47 -4.058 1.844 -5.134 1.00 0.00 C ATOM 701 CD1 TRP A 47 -3.970 3.092 -4.611 1.00 0.00 C ATOM 702 CD2 TRP A 47 -4.605 1.003 -4.219 1.00 0.00 C ATOM 703 NE1 TRP A 47 -4.476 2.944 -3.405 1.00 0.00 N ATOM 704 CE2 TRP A 47 -4.885 1.728 -3.075 1.00 0.00 C ATOM 705 CE3 TRP A 47 -4.907 -0.354 -4.231 1.00 0.00 C ATOM 706 CZ2 TRP A 47 -5.453 1.119 -1.980 1.00 0.00 C ATOM 707 CZ3 TRP A 47 -5.475 -0.947 -3.122 1.00 0.00 C ATOM 708 CH2 TRP A 47 -5.748 -0.215 -1.999 1.00 0.00 C ATOM 0 H TRP A 47 -2.181 -0.321 -4.899 1.00 0.00 H new ATOM 0 HA TRP A 47 -1.773 0.969 -7.584 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -3.657 2.421 -7.176 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -4.254 0.783 -7.005 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -3.580 3.988 -5.071 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.550 3.727 -2.756 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -4.697 -0.945 -5.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -5.668 1.701 -1.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.707 -2.002 -3.141 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.193 -0.687 -1.135 1.00 0.00 H new ATOM 719 N LYS A 48 -0.934 3.065 -6.329 1.00 0.00 N ATOM 720 CA LYS A 48 0.007 4.044 -5.681 1.00 0.00 C ATOM 721 C LYS A 48 -0.729 5.372 -5.445 1.00 0.00 C ATOM 722 O LYS A 48 -1.847 5.542 -5.891 1.00 0.00 O ATOM 723 CB LYS A 48 1.227 4.329 -6.596 1.00 0.00 C ATOM 724 CG LYS A 48 1.800 3.055 -7.243 1.00 0.00 C ATOM 725 CD LYS A 48 3.006 3.460 -8.114 1.00 0.00 C ATOM 726 CE LYS A 48 3.685 2.208 -8.681 1.00 0.00 C ATOM 727 NZ LYS A 48 4.914 2.593 -9.435 1.00 0.00 N ATOM 0 H LYS A 48 -1.360 3.395 -7.195 1.00 0.00 H new ATOM 0 HA LYS A 48 0.352 3.613 -4.741 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.932 5.027 -7.379 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.007 4.816 -6.012 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.106 2.344 -6.476 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.041 2.562 -7.850 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.677 4.106 -8.928 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.718 4.033 -7.520 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.944 1.526 -7.871 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.997 1.676 -9.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.369 1.739 -9.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.657 3.227 -10.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.574 3.081 -8.797 1.00 0.00 H new