USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=9 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 121:sc= -2.24! USER MOD Set 1.2: A 43 CYS SG : rot -36:sc= 0.0336 USER MOD Set 2.1: A 21 THR OG1 : rot 180:sc= 0.563 USER MOD Set 2.2: A 41 ASN : amide:sc= -2.03! C(o=-1.5!,f=-1.8!) USER MOD Set 3.1: A 22 TYR OH : rot 30:sc=-0.00306 USER MOD Set 3.2: A 24 GLN :FLIP amide:sc= -0.578 F(o=-1.1,f=-0.52) USER MOD Set 3.3: A 36 THR OG1 : rot 42:sc= 0.0563 USER MOD Single : A 19 ASN : amide:sc=-0.00909 X(o=-0.0091,f=-0.024) USER MOD Single : A 20 CYS SG : rot -163:sc= -0.0461! USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0.136 K(o=0.14,f=-2) USER MOD Single : A 48 LYS NZ :NH3+ 163:sc= -0.0225 (180deg=-0.361) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 19 -5.228 -7.629 -2.825 1.00 0.00 N ATOM 279 CA ASN A 19 -6.507 -6.890 -2.536 1.00 0.00 C ATOM 280 C ASN A 19 -6.061 -6.078 -1.330 1.00 0.00 C ATOM 281 O ASN A 19 -6.363 -6.304 -0.174 1.00 0.00 O ATOM 282 CB ASN A 19 -7.627 -7.849 -2.170 1.00 0.00 C ATOM 283 CG ASN A 19 -8.856 -7.037 -1.740 1.00 0.00 C ATOM 284 OD1 ASN A 19 -9.420 -6.275 -2.499 1.00 0.00 O ATOM 285 ND2 ASN A 19 -9.296 -7.174 -0.521 1.00 0.00 N ATOM 0 HA ASN A 19 -6.908 -6.309 -3.367 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.873 -8.483 -3.021 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.310 -8.509 -1.362 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.109 -6.643 -0.210 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.827 -7.812 0.122 1.00 0.00 H new ATOM 292 N CYS A 20 -5.308 -5.103 -1.735 1.00 0.00 N ATOM 293 CA CYS A 20 -4.690 -4.132 -0.817 1.00 0.00 C ATOM 294 C CYS A 20 -5.273 -2.751 -0.965 1.00 0.00 C ATOM 295 O CYS A 20 -5.868 -2.393 -1.958 1.00 0.00 O ATOM 296 CB CYS A 20 -3.214 -4.112 -1.127 1.00 0.00 C ATOM 297 SG CYS A 20 -2.366 -5.673 -0.792 1.00 0.00 S ATOM 0 H CYS A 20 -5.089 -4.937 -2.717 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.881 -4.433 0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.078 -3.856 -2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.742 -3.322 -0.543 1.00 0.00 H new ATOM 0 HG CYS A 20 -1.084 -5.467 -0.736 1.00 0.00 H new ATOM 303 N THR A 21 -5.048 -2.025 0.084 1.00 0.00 N ATOM 304 CA THR A 21 -5.521 -0.618 0.169 1.00 0.00 C ATOM 305 C THR A 21 -4.349 0.334 0.359 1.00 0.00 C ATOM 306 O THR A 21 -3.370 0.013 1.003 1.00 0.00 O ATOM 307 CB THR A 21 -6.514 -0.503 1.349 1.00 0.00 C ATOM 308 OG1 THR A 21 -7.751 -0.891 0.768 1.00 0.00 O ATOM 309 CG2 THR A 21 -6.736 0.927 1.879 1.00 0.00 C ATOM 0 H THR A 21 -4.544 -2.353 0.908 1.00 0.00 H new ATOM 0 HA THR A 21 -6.020 -0.342 -0.760 1.00 0.00 H new ATOM 0 HB THR A 21 -6.137 -1.090 2.187 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.457 -0.853 1.446 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.448 0.903 2.704 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.788 1.337 2.229 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.129 1.554 1.079 1.00 0.00 H new ATOM 317 N TYR A 22 -4.508 1.486 -0.233 1.00 0.00 N ATOM 318 CA TYR A 22 -3.456 2.530 -0.138 1.00 0.00 C ATOM 319 C TYR A 22 -4.074 3.915 -0.055 1.00 0.00 C ATOM 320 O TYR A 22 -5.210 4.148 -0.435 1.00 0.00 O ATOM 321 CB TYR A 22 -2.513 2.431 -1.372 1.00 0.00 C ATOM 322 CG TYR A 22 -2.860 3.250 -2.635 1.00 0.00 C ATOM 323 CD1 TYR A 22 -4.068 3.228 -3.288 1.00 0.00 C ATOM 324 CD2 TYR A 22 -1.859 4.033 -3.160 1.00 0.00 C ATOM 325 CE1 TYR A 22 -4.280 3.962 -4.438 1.00 0.00 C ATOM 326 CE2 TYR A 22 -2.055 4.765 -4.305 1.00 0.00 C ATOM 327 CZ TYR A 22 -3.266 4.740 -4.958 1.00 0.00 C ATOM 328 OH TYR A 22 -3.460 5.476 -6.108 1.00 0.00 O ATOM 0 H TYR A 22 -5.327 1.748 -0.781 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.879 2.365 0.772 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.514 2.726 -1.050 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.457 1.382 -1.663 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.870 2.623 -2.893 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.901 4.073 -2.663 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.240 3.927 -4.931 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.249 5.367 -4.698 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.402 5.737 -6.174 1.00 0.00 H new ATOM 338 N THR A 23 -3.251 4.781 0.464 1.00 0.00 N ATOM 339 CA THR A 23 -3.625 6.208 0.642 1.00 0.00 C ATOM 340 C THR A 23 -2.450 6.970 0.032 1.00 0.00 C ATOM 341 O THR A 23 -1.340 6.462 -0.016 1.00 0.00 O ATOM 342 CB THR A 23 -3.805 6.504 2.165 1.00 0.00 C ATOM 343 OG1 THR A 23 -4.330 7.825 2.199 1.00 0.00 O ATOM 344 CG2 THR A 23 -2.471 6.568 2.954 1.00 0.00 C ATOM 0 H THR A 23 -2.309 4.551 0.780 1.00 0.00 H new ATOM 0 HA THR A 23 -4.565 6.490 0.169 1.00 0.00 H new ATOM 0 HB THR A 23 -4.415 5.718 2.610 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.477 8.095 3.130 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.679 6.777 4.003 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.952 5.613 2.870 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.843 7.359 2.544 1.00 0.00 H new ATOM 352 N GLN A 24 -2.737 8.164 -0.408 1.00 0.00 N ATOM 353 CA GLN A 24 -1.671 8.996 -1.026 1.00 0.00 C ATOM 354 C GLN A 24 -1.595 10.371 -0.333 1.00 0.00 C ATOM 355 O GLN A 24 -2.471 11.201 -0.485 1.00 0.00 O ATOM 356 CB GLN A 24 -1.999 9.140 -2.534 1.00 0.00 C ATOM 357 CG GLN A 24 -2.420 7.781 -3.192 1.00 0.00 C ATOM 358 CD GLN A 24 -2.336 7.987 -4.713 1.00 0.00 C ATOM 359 OE1 GLN A 24 -1.271 7.590 -5.356 1.00 0.00 O flip ATOM 360 NE2 GLN A 24 -3.238 8.520 -5.328 1.00 0.00 N flip ATOM 0 H GLN A 24 -3.660 8.597 -0.366 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.696 8.524 -0.906 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.803 9.865 -2.659 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.128 9.537 -3.055 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.760 6.975 -2.873 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.431 7.502 -2.894 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.075 8.834 -4.836 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.159 8.653 -6.336 1.00 0.00 H new ATOM 533 N THR A 36 3.071 6.685 -2.020 1.00 0.00 N ATOM 534 CA THR A 36 2.133 5.533 -2.169 1.00 0.00 C ATOM 535 C THR A 36 2.459 4.497 -1.082 1.00 0.00 C ATOM 536 O THR A 36 3.336 3.671 -1.262 1.00 0.00 O ATOM 537 CB THR A 36 2.342 5.014 -3.630 1.00 0.00 C ATOM 538 OG1 THR A 36 1.693 6.000 -4.423 1.00 0.00 O ATOM 539 CG2 THR A 36 1.609 3.707 -3.997 1.00 0.00 C ATOM 0 HA THR A 36 1.082 5.786 -2.032 1.00 0.00 H new ATOM 0 HB THR A 36 3.408 4.836 -3.769 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.900 6.891 -4.071 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.828 3.445 -5.032 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.946 2.904 -3.341 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.535 3.847 -3.877 1.00 0.00 H new ATOM 547 N PHE A 37 1.744 4.573 0.019 1.00 0.00 N ATOM 548 CA PHE A 37 1.962 3.629 1.142 1.00 0.00 C ATOM 549 C PHE A 37 0.891 2.572 0.930 1.00 0.00 C ATOM 550 O PHE A 37 -0.233 2.934 0.643 1.00 0.00 O ATOM 551 CB PHE A 37 1.719 4.328 2.442 1.00 0.00 C ATOM 552 CG PHE A 37 2.620 5.555 2.675 1.00 0.00 C ATOM 553 CD1 PHE A 37 3.993 5.564 2.412 1.00 0.00 C ATOM 554 CD2 PHE A 37 2.025 6.696 3.193 1.00 0.00 C ATOM 555 CE1 PHE A 37 4.726 6.703 2.675 1.00 0.00 C ATOM 556 CE2 PHE A 37 2.768 7.823 3.451 1.00 0.00 C ATOM 557 CZ PHE A 37 4.118 7.825 3.192 1.00 0.00 C ATOM 0 H PHE A 37 1.010 5.263 0.180 1.00 0.00 H new ATOM 0 HA PHE A 37 2.973 3.222 1.170 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.676 4.643 2.483 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.870 3.620 3.257 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.476 4.687 2.007 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.964 6.699 3.396 1.00 0.00 H new ATOM 0 HE1 PHE A 37 5.787 6.715 2.473 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.293 8.704 3.856 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.704 8.709 3.395 1.00 0.00 H new ATOM 567 N VAL A 38 1.248 1.324 1.091 1.00 0.00 N ATOM 568 CA VAL A 38 0.277 0.232 0.888 1.00 0.00 C ATOM 569 C VAL A 38 0.219 -0.709 2.077 1.00 0.00 C ATOM 570 O VAL A 38 1.227 -1.115 2.615 1.00 0.00 O ATOM 571 CB VAL A 38 0.687 -0.542 -0.387 1.00 0.00 C ATOM 572 CG1 VAL A 38 -0.472 -1.468 -0.709 1.00 0.00 C ATOM 573 CG2 VAL A 38 1.023 0.424 -1.525 1.00 0.00 C ATOM 0 H VAL A 38 2.185 1.021 1.358 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.719 0.660 0.779 1.00 0.00 H new ATOM 0 HB VAL A 38 1.595 -1.127 -0.239 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.240 -2.044 -1.605 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.638 -2.148 0.127 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.372 -0.878 -0.881 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.309 -0.143 -2.411 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.150 1.037 -1.752 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.850 1.067 -1.224 1.00 0.00 H new ATOM 583 N VAL A 39 -1.000 -1.008 2.411 1.00 0.00 N ATOM 584 CA VAL A 39 -1.332 -1.910 3.530 1.00 0.00 C ATOM 585 C VAL A 39 -2.295 -2.945 2.962 1.00 0.00 C ATOM 586 O VAL A 39 -3.172 -2.638 2.180 1.00 0.00 O ATOM 587 CB VAL A 39 -1.967 -1.032 4.659 1.00 0.00 C ATOM 588 CG1 VAL A 39 -3.094 -1.772 5.423 1.00 0.00 C ATOM 589 CG2 VAL A 39 -0.875 -0.721 5.699 1.00 0.00 C ATOM 0 H VAL A 39 -1.818 -0.641 1.924 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.476 -2.429 3.962 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.379 -0.142 4.184 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.500 -1.118 6.195 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.886 -2.047 4.726 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.689 -2.672 5.886 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.296 -0.109 6.497 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.496 -1.653 6.118 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.059 -0.181 5.219 1.00 0.00 H new ATOM 599 N CYS A 40 -2.102 -4.157 3.386 1.00 0.00 N ATOM 600 CA CYS A 40 -2.991 -5.253 2.901 1.00 0.00 C ATOM 601 C CYS A 40 -4.227 -5.392 3.803 1.00 0.00 C ATOM 602 O CYS A 40 -4.136 -5.350 5.013 1.00 0.00 O ATOM 603 CB CYS A 40 -2.175 -6.555 2.890 1.00 0.00 C ATOM 604 SG CYS A 40 -3.055 -8.126 3.025 1.00 0.00 S ATOM 0 H CYS A 40 -1.374 -4.440 4.042 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.349 -5.027 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.598 -6.577 1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.460 -6.504 3.711 1.00 0.00 H new ATOM 0 HG CYS A 40 -2.802 -8.856 1.980 1.00 0.00 H new ATOM 610 N ASN A 41 -5.352 -5.552 3.155 1.00 0.00 N ATOM 611 CA ASN A 41 -6.673 -5.712 3.832 1.00 0.00 C ATOM 612 C ASN A 41 -6.979 -7.198 4.031 1.00 0.00 C ATOM 613 O ASN A 41 -7.985 -7.563 4.610 1.00 0.00 O ATOM 614 CB ASN A 41 -7.748 -5.187 2.954 1.00 0.00 C ATOM 615 CG ASN A 41 -7.490 -3.778 2.477 1.00 0.00 C ATOM 616 OD1 ASN A 41 -7.517 -2.829 3.233 1.00 0.00 O ATOM 617 ND2 ASN A 41 -7.233 -3.610 1.214 1.00 0.00 N ATOM 0 H ASN A 41 -5.409 -5.579 2.137 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.632 -5.182 4.783 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.855 -5.843 2.090 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.695 -5.214 3.494 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -7.052 -2.674 0.850 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.212 -4.414 0.586 1.00 0.00 H new ATOM 624 N GLU A 42 -6.079 -7.998 3.543 1.00 0.00 N ATOM 625 CA GLU A 42 -6.203 -9.462 3.612 1.00 0.00 C ATOM 626 C GLU A 42 -5.717 -10.135 4.892 1.00 0.00 C ATOM 627 O GLU A 42 -6.489 -10.803 5.549 1.00 0.00 O ATOM 628 CB GLU A 42 -5.471 -9.947 2.321 1.00 0.00 C ATOM 629 CG GLU A 42 -5.767 -8.953 1.116 1.00 0.00 C ATOM 630 CD GLU A 42 -5.024 -9.416 -0.143 1.00 0.00 C ATOM 631 OE1 GLU A 42 -3.847 -9.098 -0.210 1.00 0.00 O ATOM 632 OE2 GLU A 42 -5.665 -10.057 -0.959 1.00 0.00 O ATOM 0 H GLU A 42 -5.229 -7.675 3.081 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.252 -9.755 3.654 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.397 -10.002 2.502 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.802 -10.953 2.062 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.839 -8.914 0.922 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.454 -7.943 1.382 1.00 0.00 H new ATOM 639 N CYS A 43 -4.473 -9.951 5.223 1.00 0.00 N ATOM 640 CA CYS A 43 -3.918 -10.566 6.461 1.00 0.00 C ATOM 641 C CYS A 43 -3.360 -9.394 7.256 1.00 0.00 C ATOM 642 O CYS A 43 -3.068 -9.533 8.430 1.00 0.00 O ATOM 643 CB CYS A 43 -2.803 -11.561 6.109 1.00 0.00 C ATOM 644 SG CYS A 43 -1.335 -10.880 5.311 1.00 0.00 S ATOM 0 H CYS A 43 -3.808 -9.395 4.684 1.00 0.00 H new ATOM 0 HA CYS A 43 -4.668 -11.123 7.022 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.491 -12.062 7.026 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.223 -12.326 5.455 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.684 -9.919 4.508 1.00 0.00 H new ATOM 650 N GLY A 44 -3.225 -8.272 6.578 1.00 0.00 N ATOM 651 CA GLY A 44 -2.683 -7.077 7.298 1.00 0.00 C ATOM 652 C GLY A 44 -1.154 -6.911 7.299 1.00 0.00 C ATOM 653 O GLY A 44 -0.531 -7.004 8.339 1.00 0.00 O ATOM 0 H GLY A 44 -3.458 -8.137 5.594 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.123 -6.183 6.855 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.022 -7.120 8.333 1.00 0.00 H new ATOM 657 N ASN A 45 -0.596 -6.675 6.141 1.00 0.00 N ATOM 658 CA ASN A 45 0.873 -6.482 5.971 1.00 0.00 C ATOM 659 C ASN A 45 1.043 -5.031 5.502 1.00 0.00 C ATOM 660 O ASN A 45 0.076 -4.384 5.163 1.00 0.00 O ATOM 661 CB ASN A 45 1.326 -7.482 4.918 1.00 0.00 C ATOM 662 CG ASN A 45 2.817 -7.654 4.826 1.00 0.00 C ATOM 663 OD1 ASN A 45 3.600 -7.196 5.635 1.00 0.00 O ATOM 664 ND2 ASN A 45 3.220 -8.357 3.809 1.00 0.00 N ATOM 0 H ASN A 45 -1.123 -6.606 5.270 1.00 0.00 H new ATOM 0 HA ASN A 45 1.462 -6.644 6.874 1.00 0.00 H new ATOM 0 HB2 ASN A 45 0.873 -8.450 5.135 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.948 -7.164 3.946 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.215 -8.536 3.675 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.541 -8.729 3.145 1.00 0.00 H new ATOM 671 N ARG A 46 2.252 -4.552 5.490 1.00 0.00 N ATOM 672 CA ARG A 46 2.507 -3.140 5.045 1.00 0.00 C ATOM 673 C ARG A 46 3.874 -2.930 4.375 1.00 0.00 C ATOM 674 O ARG A 46 4.885 -3.418 4.843 1.00 0.00 O ATOM 675 CB ARG A 46 2.386 -2.192 6.265 1.00 0.00 C ATOM 676 CG ARG A 46 3.011 -2.811 7.540 1.00 0.00 C ATOM 677 CD ARG A 46 3.214 -1.724 8.599 1.00 0.00 C ATOM 678 NE ARG A 46 4.277 -0.809 8.090 1.00 0.00 N ATOM 679 CZ ARG A 46 5.454 -0.800 8.654 1.00 0.00 C ATOM 680 NH1 ARG A 46 6.229 -1.834 8.487 1.00 0.00 N ATOM 681 NH2 ARG A 46 5.812 0.233 9.361 1.00 0.00 N ATOM 0 H ARG A 46 3.084 -5.073 5.769 1.00 0.00 H new ATOM 0 HA ARG A 46 1.756 -2.916 4.287 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.880 -1.246 6.041 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.335 -1.967 6.448 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.362 -3.595 7.930 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.965 -3.278 7.298 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.287 -1.178 8.773 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.508 -2.164 9.552 1.00 0.00 H new ATOM 0 HE ARG A 46 4.084 -0.191 7.302 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.911 -2.625 7.926 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.154 -1.853 8.917 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.175 1.023 9.469 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.729 0.253 9.807 1.00 0.00 H new ATOM 695 N TRP A 47 3.841 -2.200 3.284 1.00 0.00 N ATOM 696 CA TRP A 47 5.072 -1.891 2.505 1.00 0.00 C ATOM 697 C TRP A 47 4.848 -0.572 1.736 1.00 0.00 C ATOM 698 O TRP A 47 3.750 -0.052 1.713 1.00 0.00 O ATOM 699 CB TRP A 47 5.316 -3.126 1.608 1.00 0.00 C ATOM 700 CG TRP A 47 4.160 -3.348 0.632 1.00 0.00 C ATOM 701 CD1 TRP A 47 4.241 -2.948 -0.651 1.00 0.00 C ATOM 702 CD2 TRP A 47 2.960 -3.942 0.856 1.00 0.00 C ATOM 703 NE1 TRP A 47 3.084 -3.319 -1.154 1.00 0.00 N ATOM 704 CE2 TRP A 47 2.245 -3.925 -0.325 1.00 0.00 C ATOM 705 CE3 TRP A 47 2.370 -4.512 1.977 1.00 0.00 C ATOM 706 CZ2 TRP A 47 0.979 -4.463 -0.384 1.00 0.00 C ATOM 707 CZ3 TRP A 47 1.109 -5.042 1.914 1.00 0.00 C ATOM 708 CH2 TRP A 47 0.416 -5.019 0.738 1.00 0.00 C ATOM 0 H TRP A 47 2.988 -1.798 2.896 1.00 0.00 H new ATOM 0 HA TRP A 47 5.962 -1.725 3.112 1.00 0.00 H new ATOM 0 HB2 TRP A 47 6.244 -2.995 1.051 1.00 0.00 H new ATOM 0 HB3 TRP A 47 5.442 -4.011 2.232 1.00 0.00 H new ATOM 0 HD1 TRP A 47 5.058 -2.445 -1.147 1.00 0.00 H new ATOM 0 HE1 TRP A 47 2.844 -3.149 -2.131 1.00 0.00 H new ATOM 0 HE3 TRP A 47 2.913 -4.537 2.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 0.429 -4.448 -1.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 0.662 -5.478 2.795 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -0.578 -5.439 0.690 1.00 0.00 H new ATOM 719 N LYS A 48 5.888 -0.060 1.125 1.00 0.00 N ATOM 720 CA LYS A 48 5.768 1.225 0.351 1.00 0.00 C ATOM 721 C LYS A 48 6.043 0.980 -1.133 1.00 0.00 C ATOM 722 O LYS A 48 6.248 -0.146 -1.544 1.00 0.00 O ATOM 723 CB LYS A 48 6.760 2.269 0.932 1.00 0.00 C ATOM 724 CG LYS A 48 6.483 2.511 2.425 1.00 0.00 C ATOM 725 CD LYS A 48 7.564 3.475 2.964 1.00 0.00 C ATOM 726 CE LYS A 48 7.324 3.753 4.449 1.00 0.00 C ATOM 727 NZ LYS A 48 7.440 2.492 5.238 1.00 0.00 N ATOM 0 H LYS A 48 6.820 -0.475 1.126 1.00 0.00 H new ATOM 0 HA LYS A 48 4.753 1.611 0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.784 1.918 0.799 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.671 3.207 0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 48 5.490 2.938 2.563 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.505 1.569 2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 48 8.554 3.041 2.822 1.00 0.00 H new ATOM 0 HD3 LYS A 48 7.543 4.409 2.403 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.047 4.484 4.811 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.334 4.188 4.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.563 2.722 6.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.577 1.925 5.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 8.261 1.948 4.904 1.00 0.00 H new