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= -4.18! 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= -0.964 K(o=-0.2,f=-1.6) USER MOD Set 2.3: A 36 THR OG1 : rot -99:sc= 0.764 USER MOD Single : A 19 ASN : amide:sc= -0.0313 X(o=-0.031,f=-0.045) USER MOD Single : A 20 CYS SG : rot -147:sc= 0.466 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -6.99! C(o=-7!,f=-11!) USER MOD Single : A 45 ASN : amide:sc= 0.191 K(o=0.19,f=-3.3!) USER MOD Single : A 48 LYS NZ :NH3+ -147:sc= -0.863 (180deg=-2.16!) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 19 -9.710 -3.140 -0.216 1.00 0.00 N ATOM 279 CA ASN A 19 -9.652 -2.973 1.274 1.00 0.00 C ATOM 280 C ASN A 19 -8.211 -3.280 1.675 1.00 0.00 C ATOM 281 O ASN A 19 -7.849 -4.258 2.299 1.00 0.00 O ATOM 282 CB ASN A 19 -10.637 -3.938 1.930 1.00 0.00 C ATOM 283 CG ASN A 19 -10.707 -3.630 3.434 1.00 0.00 C ATOM 284 OD1 ASN A 19 -11.102 -2.555 3.838 1.00 0.00 O ATOM 285 ND2 ASN A 19 -10.338 -4.538 4.294 1.00 0.00 N ATOM 0 HA ASN A 19 -9.929 -1.968 1.594 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.623 -3.835 1.478 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -10.319 -4.968 1.770 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.383 -4.342 5.294 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.004 -5.445 3.967 1.00 0.00 H new ATOM 292 N CYS A 20 -7.437 -2.330 1.247 1.00 0.00 N ATOM 293 CA CYS A 20 -5.969 -2.302 1.453 1.00 0.00 C ATOM 294 C CYS A 20 -5.594 -1.106 2.319 1.00 0.00 C ATOM 295 O CYS A 20 -6.332 -0.151 2.460 1.00 0.00 O ATOM 296 CB CYS A 20 -5.310 -2.182 0.085 1.00 0.00 C ATOM 297 SG CYS A 20 -5.793 -3.450 -1.113 1.00 0.00 S ATOM 0 H CYS A 20 -7.788 -1.523 0.731 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.635 -3.209 1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.547 -1.203 -0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.228 -2.220 0.215 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.790 -3.709 -1.898 1.00 0.00 H new ATOM 303 N THR A 21 -4.423 -1.247 2.865 1.00 0.00 N ATOM 304 CA THR A 21 -3.819 -0.203 3.748 1.00 0.00 C ATOM 305 C THR A 21 -2.486 0.140 3.076 1.00 0.00 C ATOM 306 O THR A 21 -1.902 -0.687 2.404 1.00 0.00 O ATOM 307 CB THR A 21 -3.557 -0.757 5.168 1.00 0.00 C ATOM 308 OG1 THR A 21 -3.081 0.386 5.858 1.00 0.00 O ATOM 309 CG2 THR A 21 -2.343 -1.706 5.245 1.00 0.00 C ATOM 0 H THR A 21 -3.835 -2.070 2.734 1.00 0.00 H new ATOM 0 HA THR A 21 -4.477 0.659 3.863 1.00 0.00 H new ATOM 0 HB THR A 21 -4.449 -1.271 5.525 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.881 0.147 6.787 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.219 -2.056 6.270 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.506 -2.560 4.587 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.445 -1.174 4.932 1.00 0.00 H new ATOM 317 N TYR A 22 -2.034 1.343 3.277 1.00 0.00 N ATOM 318 CA TYR A 22 -0.740 1.768 2.657 1.00 0.00 C ATOM 319 C TYR A 22 0.186 2.441 3.672 1.00 0.00 C ATOM 320 O TYR A 22 -0.214 2.843 4.748 1.00 0.00 O ATOM 321 CB TYR A 22 -1.047 2.737 1.457 1.00 0.00 C ATOM 322 CG TYR A 22 -1.499 4.147 1.887 1.00 0.00 C ATOM 323 CD1 TYR A 22 -2.192 4.368 3.053 1.00 0.00 C ATOM 324 CD2 TYR A 22 -1.211 5.234 1.090 1.00 0.00 C ATOM 325 CE1 TYR A 22 -2.582 5.615 3.441 1.00 0.00 C ATOM 326 CE2 TYR A 22 -1.604 6.501 1.471 1.00 0.00 C ATOM 327 CZ TYR A 22 -2.293 6.703 2.647 1.00 0.00 C ATOM 328 OH TYR A 22 -2.663 7.976 3.021 1.00 0.00 O ATOM 0 H TYR A 22 -2.499 2.053 3.842 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.218 0.882 2.296 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.154 2.826 0.838 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.823 2.292 0.834 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.436 3.525 3.683 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.675 5.094 0.163 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.117 5.750 4.370 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.368 7.345 0.839 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.374 8.615 2.337 1.00 0.00 H new ATOM 338 N THR A 23 1.416 2.515 3.251 1.00 0.00 N ATOM 339 CA THR A 23 2.513 3.128 4.039 1.00 0.00 C ATOM 340 C THR A 23 3.213 4.083 3.086 1.00 0.00 C ATOM 341 O THR A 23 3.584 3.734 1.982 1.00 0.00 O ATOM 342 CB THR A 23 3.491 2.038 4.525 1.00 0.00 C ATOM 343 OG1 THR A 23 2.790 1.359 5.560 1.00 0.00 O ATOM 344 CG2 THR A 23 4.715 2.667 5.230 1.00 0.00 C ATOM 0 H THR A 23 1.716 2.155 2.345 1.00 0.00 H new ATOM 0 HA THR A 23 2.141 3.644 4.924 1.00 0.00 H new ATOM 0 HB THR A 23 3.815 1.423 3.685 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.353 0.643 5.921 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.389 1.877 5.563 1.00 0.00 H new ATOM 0 HG22 THR A 23 5.239 3.322 4.534 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.381 3.246 6.091 1.00 0.00 H new ATOM 352 N GLN A 24 3.370 5.272 3.582 1.00 0.00 N ATOM 353 CA GLN A 24 4.026 6.367 2.829 1.00 0.00 C ATOM 354 C GLN A 24 5.331 6.563 3.626 1.00 0.00 C ATOM 355 O GLN A 24 5.239 7.063 4.733 1.00 0.00 O ATOM 356 CB GLN A 24 3.072 7.607 2.885 1.00 0.00 C ATOM 357 CG GLN A 24 1.603 7.285 2.374 1.00 0.00 C ATOM 358 CD GLN A 24 1.290 8.193 1.171 1.00 0.00 C ATOM 359 OE1 GLN A 24 2.018 8.211 0.200 1.00 0.00 O ATOM 360 NE2 GLN A 24 0.232 8.958 1.173 1.00 0.00 N ATOM 0 H GLN A 24 3.058 5.539 4.516 1.00 0.00 H new ATOM 0 HA GLN A 24 4.230 6.188 1.773 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.022 7.973 3.910 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.493 8.410 2.280 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.524 6.236 2.087 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.880 7.452 3.172 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.395 8.960 1.978 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.032 9.554 0.370 1.00 0.00 H new ATOM 533 N THR A 36 5.249 4.992 -2.013 1.00 0.00 N ATOM 534 CA THR A 36 3.951 4.780 -1.360 1.00 0.00 C ATOM 535 C THR A 36 3.742 3.275 -1.578 1.00 0.00 C ATOM 536 O THR A 36 3.237 2.839 -2.597 1.00 0.00 O ATOM 537 CB THR A 36 2.885 5.612 -2.085 1.00 0.00 C ATOM 538 OG1 THR A 36 3.390 6.937 -2.007 1.00 0.00 O ATOM 539 CG2 THR A 36 1.544 5.573 -1.324 1.00 0.00 C ATOM 0 HA THR A 36 3.898 5.071 -0.311 1.00 0.00 H new ATOM 0 HB THR A 36 2.706 5.250 -3.097 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.951 7.411 -1.270 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.805 6.170 -1.858 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.195 4.543 -1.253 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.682 5.979 -0.322 1.00 0.00 H new ATOM 547 N PHE A 37 4.153 2.528 -0.589 1.00 0.00 N ATOM 548 CA PHE A 37 4.046 1.051 -0.613 1.00 0.00 C ATOM 549 C PHE A 37 2.663 0.700 -0.093 1.00 0.00 C ATOM 550 O PHE A 37 2.142 1.404 0.747 1.00 0.00 O ATOM 551 CB PHE A 37 5.124 0.508 0.303 1.00 0.00 C ATOM 552 CG PHE A 37 6.450 1.253 0.084 1.00 0.00 C ATOM 553 CD1 PHE A 37 7.168 1.113 -1.088 1.00 0.00 C ATOM 554 CD2 PHE A 37 6.933 2.079 1.083 1.00 0.00 C ATOM 555 CE1 PHE A 37 8.352 1.795 -1.251 1.00 0.00 C ATOM 556 CE2 PHE A 37 8.114 2.762 0.914 1.00 0.00 C ATOM 557 CZ PHE A 37 8.827 2.621 -0.252 1.00 0.00 C ATOM 0 H PHE A 37 4.573 2.901 0.263 1.00 0.00 H new ATOM 0 HA PHE A 37 4.177 0.629 -1.609 1.00 0.00 H new ATOM 0 HB2 PHE A 37 4.811 0.611 1.342 1.00 0.00 H new ATOM 0 HB3 PHE A 37 5.264 -0.557 0.116 1.00 0.00 H new ATOM 0 HD1 PHE A 37 6.801 0.470 -1.874 1.00 0.00 H new ATOM 0 HD2 PHE A 37 6.378 2.188 2.003 1.00 0.00 H new ATOM 0 HE1 PHE A 37 8.914 1.683 -2.167 1.00 0.00 H new ATOM 0 HE2 PHE A 37 8.481 3.409 1.697 1.00 0.00 H new ATOM 0 HZ PHE A 37 9.756 3.155 -0.387 1.00 0.00 H new ATOM 567 N VAL A 38 2.097 -0.364 -0.588 1.00 0.00 N ATOM 568 CA VAL A 38 0.744 -0.760 -0.125 1.00 0.00 C ATOM 569 C VAL A 38 0.681 -2.262 0.116 1.00 0.00 C ATOM 570 O VAL A 38 1.299 -3.034 -0.586 1.00 0.00 O ATOM 571 CB VAL A 38 -0.279 -0.390 -1.191 1.00 0.00 C ATOM 572 CG1 VAL A 38 -1.686 -0.445 -0.588 1.00 0.00 C ATOM 573 CG2 VAL A 38 0.038 0.988 -1.825 1.00 0.00 C ATOM 0 H VAL A 38 2.514 -0.974 -1.292 1.00 0.00 H new ATOM 0 HA VAL A 38 0.527 -0.239 0.808 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.229 -1.115 -2.004 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -2.419 -0.180 -1.350 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.887 -1.453 -0.225 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.754 0.259 0.241 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.711 1.221 -2.581 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.024 1.756 -1.052 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.024 0.957 -2.288 1.00 0.00 H new ATOM 583 N VAL A 39 -0.091 -2.606 1.112 1.00 0.00 N ATOM 584 CA VAL A 39 -0.279 -4.031 1.494 1.00 0.00 C ATOM 585 C VAL A 39 -1.779 -4.226 1.715 1.00 0.00 C ATOM 586 O VAL A 39 -2.495 -3.321 2.091 1.00 0.00 O ATOM 587 CB VAL A 39 0.533 -4.331 2.801 1.00 0.00 C ATOM 588 CG1 VAL A 39 0.234 -5.761 3.329 1.00 0.00 C ATOM 589 CG2 VAL A 39 2.041 -4.284 2.464 1.00 0.00 C ATOM 0 H VAL A 39 -0.609 -1.942 1.688 1.00 0.00 H new ATOM 0 HA VAL A 39 0.081 -4.713 0.724 1.00 0.00 H new ATOM 0 HB VAL A 39 0.253 -3.593 3.553 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.811 -5.942 4.236 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.829 -5.852 3.551 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.511 -6.494 2.571 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.621 -4.491 3.363 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.268 -5.033 1.705 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.299 -3.295 2.085 1.00 0.00 H new ATOM 599 N CYS A 40 -2.203 -5.430 1.468 1.00 0.00 N ATOM 600 CA CYS A 40 -3.651 -5.760 1.651 1.00 0.00 C ATOM 601 C CYS A 40 -3.956 -6.281 3.059 1.00 0.00 C ATOM 602 O CYS A 40 -3.237 -7.085 3.617 1.00 0.00 O ATOM 603 CB CYS A 40 -4.032 -6.800 0.583 1.00 0.00 C ATOM 604 SG CYS A 40 -5.433 -7.899 0.876 1.00 0.00 S ATOM 0 H CYS A 40 -1.617 -6.201 1.148 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.245 -4.853 1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.228 -6.260 -0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.157 -7.426 0.409 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.583 -8.692 -0.143 1.00 0.00 H new ATOM 610 N ASN A 41 -5.048 -5.778 3.580 1.00 0.00 N ATOM 611 CA ASN A 41 -5.560 -6.125 4.936 1.00 0.00 C ATOM 612 C ASN A 41 -6.529 -7.305 4.839 1.00 0.00 C ATOM 613 O ASN A 41 -7.096 -7.732 5.827 1.00 0.00 O ATOM 614 CB ASN A 41 -6.345 -4.974 5.484 1.00 0.00 C ATOM 615 CG ASN A 41 -5.629 -3.651 5.314 1.00 0.00 C ATOM 616 OD1 ASN A 41 -4.571 -3.425 5.865 1.00 0.00 O ATOM 617 ND2 ASN A 41 -6.202 -2.759 4.553 1.00 0.00 N ATOM 0 H ASN A 41 -5.634 -5.104 3.088 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.708 -6.366 5.571 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.312 -4.927 4.984 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -6.542 -5.144 6.543 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.761 -1.850 4.411 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.091 -2.971 4.100 1.00 0.00 H new ATOM 624 N GLU A 42 -6.680 -7.790 3.643 1.00 0.00 N ATOM 625 CA GLU A 42 -7.586 -8.918 3.375 1.00 0.00 C ATOM 626 C GLU A 42 -6.986 -10.305 3.475 1.00 0.00 C ATOM 627 O GLU A 42 -7.414 -11.098 4.294 1.00 0.00 O ATOM 628 CB GLU A 42 -8.174 -8.663 1.981 1.00 0.00 C ATOM 629 CG GLU A 42 -8.465 -7.137 1.784 1.00 0.00 C ATOM 630 CD GLU A 42 -9.311 -6.892 0.525 1.00 0.00 C ATOM 631 OE1 GLU A 42 -10.394 -7.454 0.485 1.00 0.00 O ATOM 632 OE2 GLU A 42 -8.827 -6.153 -0.320 1.00 0.00 O ATOM 0 H GLU A 42 -6.194 -7.435 2.819 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.337 -8.938 4.164 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.478 -9.009 1.217 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -9.094 -9.234 1.857 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.987 -6.748 2.658 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.525 -6.592 1.705 1.00 0.00 H new ATOM 639 N CYS A 43 -6.020 -10.562 2.646 1.00 0.00 N ATOM 640 CA CYS A 43 -5.354 -11.884 2.647 1.00 0.00 C ATOM 641 C CYS A 43 -3.869 -11.600 2.765 1.00 0.00 C ATOM 642 O CYS A 43 -3.089 -12.512 2.964 1.00 0.00 O ATOM 643 CB CYS A 43 -5.709 -12.604 1.342 1.00 0.00 C ATOM 644 SG CYS A 43 -5.327 -11.749 -0.206 1.00 0.00 S ATOM 0 H CYS A 43 -5.659 -9.901 1.958 1.00 0.00 H new ATOM 0 HA CYS A 43 -5.669 -12.530 3.467 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -5.192 -13.563 1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -6.778 -12.818 1.355 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.686 -12.491 -1.211 1.00 0.00 H new ATOM 650 N GLY A 44 -3.514 -10.337 2.636 1.00 0.00 N ATOM 651 CA GLY A 44 -2.058 -10.016 2.752 1.00 0.00 C ATOM 652 C GLY A 44 -1.224 -10.105 1.466 1.00 0.00 C ATOM 653 O GLY A 44 -0.433 -11.013 1.296 1.00 0.00 O ATOM 0 H GLY A 44 -4.140 -9.551 2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.964 -9.005 3.149 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.619 -10.689 3.488 1.00 0.00 H new ATOM 657 N ASN A 45 -1.434 -9.154 0.605 1.00 0.00 N ATOM 658 CA ASN A 45 -0.730 -9.047 -0.700 1.00 0.00 C ATOM 659 C ASN A 45 0.098 -7.772 -0.538 1.00 0.00 C ATOM 660 O ASN A 45 -0.128 -7.012 0.379 1.00 0.00 O ATOM 661 CB ASN A 45 -1.784 -8.892 -1.788 1.00 0.00 C ATOM 662 CG ASN A 45 -1.270 -9.054 -3.197 1.00 0.00 C ATOM 663 OD1 ASN A 45 -0.100 -9.216 -3.485 1.00 0.00 O ATOM 664 ND2 ASN A 45 -2.204 -9.002 -4.097 1.00 0.00 N ATOM 0 H ASN A 45 -2.105 -8.403 0.765 1.00 0.00 H new ATOM 0 HA ASN A 45 -0.111 -9.904 -0.967 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.572 -9.626 -1.618 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -2.240 -7.907 -1.694 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.967 -9.098 -5.084 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.175 -8.865 -3.817 1.00 0.00 H new ATOM 671 N ARG A 46 1.030 -7.559 -1.415 1.00 0.00 N ATOM 672 CA ARG A 46 1.876 -6.328 -1.314 1.00 0.00 C ATOM 673 C ARG A 46 2.329 -5.856 -2.707 1.00 0.00 C ATOM 674 O ARG A 46 2.815 -6.632 -3.508 1.00 0.00 O ATOM 675 CB ARG A 46 3.061 -6.675 -0.390 1.00 0.00 C ATOM 676 CG ARG A 46 3.906 -7.834 -0.972 1.00 0.00 C ATOM 677 CD ARG A 46 4.739 -8.505 0.138 1.00 0.00 C ATOM 678 NE ARG A 46 3.794 -9.114 1.123 1.00 0.00 N ATOM 679 CZ ARG A 46 3.949 -8.911 2.405 1.00 0.00 C ATOM 680 NH1 ARG A 46 3.513 -7.797 2.928 1.00 0.00 N ATOM 681 NH2 ARG A 46 4.532 -9.839 3.109 1.00 0.00 N ATOM 0 H ARG A 46 1.249 -8.176 -2.197 1.00 0.00 H new ATOM 0 HA ARG A 46 1.315 -5.493 -0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.690 -5.795 -0.256 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.687 -6.953 0.595 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.252 -8.570 -1.439 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.567 -7.454 -1.752 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.392 -9.268 -0.285 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.380 -7.773 0.628 1.00 0.00 H new ATOM 0 HE ARG A 46 3.022 -9.693 0.792 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.059 -7.100 2.338 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.626 -7.624 3.927 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.853 -10.695 2.658 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.667 -9.709 4.112 1.00 0.00 H new ATOM 695 N TRP A 47 2.143 -4.582 -2.939 1.00 0.00 N ATOM 696 CA TRP A 47 2.512 -3.938 -4.233 1.00 0.00 C ATOM 697 C TRP A 47 2.858 -2.455 -3.982 1.00 0.00 C ATOM 698 O TRP A 47 2.665 -1.960 -2.890 1.00 0.00 O ATOM 699 CB TRP A 47 1.300 -4.141 -5.160 1.00 0.00 C ATOM 700 CG TRP A 47 0.091 -3.397 -4.600 1.00 0.00 C ATOM 701 CD1 TRP A 47 -0.270 -2.181 -5.053 1.00 0.00 C ATOM 702 CD2 TRP A 47 -0.758 -3.799 -3.622 1.00 0.00 C ATOM 703 NE1 TRP A 47 -1.328 -1.899 -4.322 1.00 0.00 N ATOM 704 CE2 TRP A 47 -1.704 -2.811 -3.432 1.00 0.00 C ATOM 705 CE3 TRP A 47 -0.818 -4.944 -2.841 1.00 0.00 C ATOM 706 CZ2 TRP A 47 -2.684 -2.974 -2.471 1.00 0.00 C ATOM 707 CZ3 TRP A 47 -1.792 -5.098 -1.891 1.00 0.00 C ATOM 708 CH2 TRP A 47 -2.727 -4.119 -1.706 1.00 0.00 C ATOM 0 H TRP A 47 1.736 -3.940 -2.259 1.00 0.00 H new ATOM 0 HA TRP A 47 3.396 -4.372 -4.700 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.531 -3.777 -6.161 1.00 0.00 H new ATOM 0 HB3 TRP A 47 1.074 -5.203 -5.252 1.00 0.00 H new ATOM 0 HD1 TRP A 47 0.194 -1.585 -5.825 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -1.835 -1.021 -4.434 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.086 -5.725 -2.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -3.421 -2.199 -2.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.821 -5.993 -1.288 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.499 -4.243 -0.961 1.00 0.00 H new ATOM 719 N LYS A 48 3.361 -1.789 -4.989 1.00 0.00 N ATOM 720 CA LYS A 48 3.734 -0.333 -4.859 1.00 0.00 C ATOM 721 C LYS A 48 3.014 0.496 -5.926 1.00 0.00 C ATOM 722 O LYS A 48 2.269 -0.030 -6.730 1.00 0.00 O ATOM 723 CB LYS A 48 5.257 -0.155 -5.024 1.00 0.00 C ATOM 724 CG LYS A 48 6.020 -1.136 -4.123 1.00 0.00 C ATOM 725 CD LYS A 48 7.060 -1.954 -4.915 1.00 0.00 C ATOM 726 CE LYS A 48 8.238 -1.081 -5.426 1.00 0.00 C ATOM 727 NZ LYS A 48 7.885 -0.343 -6.677 1.00 0.00 N ATOM 0 H LYS A 48 3.534 -2.190 -5.911 1.00 0.00 H new ATOM 0 HA LYS A 48 3.434 0.010 -3.869 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.536 -0.318 -6.065 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.537 0.868 -4.775 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.521 -0.584 -3.328 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.313 -1.814 -3.644 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.450 -2.750 -4.281 1.00 0.00 H new ATOM 0 HD3 LYS A 48 6.571 -2.432 -5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.523 -0.368 -4.652 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.105 -1.715 -5.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.731 -0.247 -7.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.153 -0.869 -7.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.525 0.602 -6.433 1.00 0.00 H new