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 180:sc= -2.46! USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= -0.319 USER MOD Set 2.1: A 24 GLN : amide:sc= -1.48 K(o=-0.41,f=-6.8!) USER MOD Set 2.2: A 36 THR OG1 : rot -50:sc= 1.07 USER MOD Set 3.1: A 21 THR OG1 : rot 174:sc= 0.918 USER MOD Set 3.2: A 41 ASN :FLIP amide:sc= 0.416 F(o=0.46,f=1.3) USER MOD Single : A 19 ASN : amide:sc= -0.559 X(o=-0.56,f=-0.083) USER MOD Single : A 20 CYS SG : rot 169:sc= -0.701 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= -0.0186 K(o=-0.019,f=-0.87) USER MOD Single : A 48 LYS NZ :NH3+ 144:sc= -0.524 (180deg=-2.48!) USER MOD ----------------------------------------------------------------- ATOM 278 N ASN A 19 0.650 3.388 -9.930 1.00 0.00 N ATOM 279 CA ASN A 19 2.131 3.211 -9.858 1.00 0.00 C ATOM 280 C ASN A 19 2.394 3.494 -8.392 1.00 0.00 C ATOM 281 O ASN A 19 3.008 4.464 -7.994 1.00 0.00 O ATOM 282 CB ASN A 19 2.843 4.221 -10.765 1.00 0.00 C ATOM 283 CG ASN A 19 4.364 3.971 -10.684 1.00 0.00 C ATOM 284 OD1 ASN A 19 4.848 2.910 -11.025 1.00 0.00 O ATOM 285 ND2 ASN A 19 5.157 4.907 -10.241 1.00 0.00 N ATOM 0 HA ASN A 19 2.489 2.236 -10.189 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.497 4.116 -11.793 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.610 5.239 -10.453 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.162 4.740 -10.186 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.772 5.806 -9.949 1.00 0.00 H new ATOM 292 N CYS A 20 1.848 2.560 -7.667 1.00 0.00 N ATOM 293 CA CYS A 20 1.897 2.502 -6.187 1.00 0.00 C ATOM 294 C CYS A 20 2.594 1.187 -5.796 1.00 0.00 C ATOM 295 O CYS A 20 2.579 0.215 -6.531 1.00 0.00 O ATOM 296 CB CYS A 20 0.464 2.525 -5.653 1.00 0.00 C ATOM 297 SG CYS A 20 -0.492 4.018 -6.010 1.00 0.00 S ATOM 0 H CYS A 20 1.334 1.781 -8.078 1.00 0.00 H new ATOM 0 HA CYS A 20 2.443 3.348 -5.769 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.070 1.669 -6.065 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.498 2.389 -4.572 1.00 0.00 H new ATOM 0 HG CYS A 20 -1.741 3.815 -5.713 1.00 0.00 H new ATOM 303 N THR A 21 3.178 1.230 -4.632 1.00 0.00 N ATOM 304 CA THR A 21 3.914 0.060 -4.035 1.00 0.00 C ATOM 305 C THR A 21 3.233 -0.287 -2.734 1.00 0.00 C ATOM 306 O THR A 21 2.665 0.580 -2.098 1.00 0.00 O ATOM 307 CB THR A 21 5.374 0.380 -3.657 1.00 0.00 C ATOM 308 OG1 THR A 21 5.343 1.668 -3.058 1.00 0.00 O ATOM 309 CG2 THR A 21 6.325 0.460 -4.835 1.00 0.00 C ATOM 0 H THR A 21 3.179 2.060 -4.039 1.00 0.00 H new ATOM 0 HA THR A 21 3.907 -0.733 -4.782 1.00 0.00 H new ATOM 0 HB THR A 21 5.739 -0.423 -3.016 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.231 1.887 -2.707 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.329 0.689 -4.477 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.336 -0.495 -5.360 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.995 1.244 -5.516 1.00 0.00 H new ATOM 317 N TYR A 22 3.318 -1.540 -2.376 1.00 0.00 N ATOM 318 CA TYR A 22 2.685 -1.964 -1.105 1.00 0.00 C ATOM 319 C TYR A 22 3.699 -2.743 -0.270 1.00 0.00 C ATOM 320 O TYR A 22 4.546 -3.464 -0.760 1.00 0.00 O ATOM 321 CB TYR A 22 1.388 -2.797 -1.442 1.00 0.00 C ATOM 322 CG TYR A 22 1.552 -4.177 -2.116 1.00 0.00 C ATOM 323 CD1 TYR A 22 2.614 -4.542 -2.924 1.00 0.00 C ATOM 324 CD2 TYR A 22 0.552 -5.105 -1.904 1.00 0.00 C ATOM 325 CE1 TYR A 22 2.681 -5.790 -3.500 1.00 0.00 C ATOM 326 CE2 TYR A 22 0.612 -6.346 -2.478 1.00 0.00 C ATOM 327 CZ TYR A 22 1.672 -6.703 -3.278 1.00 0.00 C ATOM 328 OH TYR A 22 1.705 -7.955 -3.849 1.00 0.00 O ATOM 0 H TYR A 22 3.791 -2.274 -2.902 1.00 0.00 H new ATOM 0 HA TYR A 22 2.378 -1.106 -0.507 1.00 0.00 H new ATOM 0 HB2 TYR A 22 0.839 -2.946 -0.512 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.760 -2.185 -2.089 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.407 -3.832 -3.107 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.289 -4.848 -1.277 1.00 0.00 H new ATOM 0 HE1 TYR A 22 3.522 -6.054 -4.124 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.184 -7.054 -2.300 1.00 0.00 H new ATOM 0 HH TYR A 22 0.910 -8.459 -3.578 1.00 0.00 H new ATOM 338 N THR A 23 3.532 -2.525 1.002 1.00 0.00 N ATOM 339 CA THR A 23 4.362 -3.131 2.074 1.00 0.00 C ATOM 340 C THR A 23 3.419 -4.088 2.797 1.00 0.00 C ATOM 341 O THR A 23 2.292 -3.752 3.096 1.00 0.00 O ATOM 342 CB THR A 23 4.856 -1.983 2.974 1.00 0.00 C ATOM 343 OG1 THR A 23 5.774 -1.243 2.173 1.00 0.00 O ATOM 344 CG2 THR A 23 5.683 -2.488 4.160 1.00 0.00 C ATOM 0 H THR A 23 2.803 -1.909 1.361 1.00 0.00 H new ATOM 0 HA THR A 23 5.243 -3.672 1.728 1.00 0.00 H new ATOM 0 HB THR A 23 3.994 -1.428 3.345 1.00 0.00 H new ATOM 0 HG1 THR A 23 6.127 -0.490 2.691 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.008 -1.641 4.764 1.00 0.00 H new ATOM 0 HG22 THR A 23 5.075 -3.156 4.770 1.00 0.00 H new ATOM 0 HG23 THR A 23 6.556 -3.027 3.792 1.00 0.00 H new ATOM 352 N GLN A 24 3.951 -5.248 3.041 1.00 0.00 N ATOM 353 CA GLN A 24 3.249 -6.372 3.725 1.00 0.00 C ATOM 354 C GLN A 24 4.091 -6.604 4.969 1.00 0.00 C ATOM 355 O GLN A 24 5.137 -7.222 4.887 1.00 0.00 O ATOM 356 CB GLN A 24 3.257 -7.525 2.660 1.00 0.00 C ATOM 357 CG GLN A 24 2.781 -6.981 1.238 1.00 0.00 C ATOM 358 CD GLN A 24 1.286 -6.703 1.318 1.00 0.00 C ATOM 359 OE1 GLN A 24 0.847 -5.888 2.097 1.00 0.00 O ATOM 360 NE2 GLN A 24 0.456 -7.346 0.547 1.00 0.00 N ATOM 0 H GLN A 24 4.909 -5.478 2.776 1.00 0.00 H new ATOM 0 HA GLN A 24 2.216 -6.238 4.045 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.260 -7.944 2.578 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.600 -8.332 2.985 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.324 -6.073 0.976 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.991 -7.714 0.459 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.807 -8.037 -0.116 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.545 -7.159 0.606 1.00 0.00 H new ATOM 533 N THR A 36 -1.787 -4.591 4.796 1.00 0.00 N ATOM 534 CA THR A 36 -1.192 -4.086 3.537 1.00 0.00 C ATOM 535 C THR A 36 -1.206 -2.571 3.599 1.00 0.00 C ATOM 536 O THR A 36 -2.246 -1.973 3.758 1.00 0.00 O ATOM 537 CB THR A 36 -2.045 -4.603 2.359 1.00 0.00 C ATOM 538 OG1 THR A 36 -1.869 -6.013 2.367 1.00 0.00 O ATOM 539 CG2 THR A 36 -1.508 -4.140 0.997 1.00 0.00 C ATOM 0 HA THR A 36 -0.167 -4.430 3.401 1.00 0.00 H new ATOM 0 HB THR A 36 -3.069 -4.248 2.477 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.913 -6.223 2.404 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.144 -4.531 0.203 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.507 -3.051 0.958 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.491 -4.509 0.862 1.00 0.00 H new ATOM 547 N PHE A 37 -0.043 -2.001 3.474 1.00 0.00 N ATOM 548 CA PHE A 37 0.129 -0.539 3.507 1.00 0.00 C ATOM 549 C PHE A 37 0.448 -0.232 2.041 1.00 0.00 C ATOM 550 O PHE A 37 1.260 -0.919 1.464 1.00 0.00 O ATOM 551 CB PHE A 37 1.286 -0.281 4.455 1.00 0.00 C ATOM 552 CG PHE A 37 1.273 -1.283 5.648 1.00 0.00 C ATOM 553 CD1 PHE A 37 0.342 -1.226 6.676 1.00 0.00 C ATOM 554 CD2 PHE A 37 2.234 -2.281 5.682 1.00 0.00 C ATOM 555 CE1 PHE A 37 0.393 -2.158 7.708 1.00 0.00 C ATOM 556 CE2 PHE A 37 2.277 -3.202 6.704 1.00 0.00 C ATOM 557 CZ PHE A 37 1.365 -3.150 7.720 1.00 0.00 C ATOM 0 H PHE A 37 0.827 -2.518 3.345 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.706 0.070 3.854 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.228 -0.368 3.914 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.228 0.740 4.834 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.420 -0.460 6.675 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.965 -2.337 4.889 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.331 -2.109 8.508 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.036 -3.970 6.703 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.400 -3.872 8.523 1.00 0.00 H new ATOM 567 N VAL A 38 -0.172 0.768 1.475 1.00 0.00 N ATOM 568 CA VAL A 38 0.059 1.134 0.048 1.00 0.00 C ATOM 569 C VAL A 38 0.394 2.616 0.006 1.00 0.00 C ATOM 570 O VAL A 38 -0.318 3.418 0.578 1.00 0.00 O ATOM 571 CB VAL A 38 -1.233 0.862 -0.758 1.00 0.00 C ATOM 572 CG1 VAL A 38 -0.971 0.871 -2.284 1.00 0.00 C ATOM 573 CG2 VAL A 38 -1.878 -0.469 -0.336 1.00 0.00 C ATOM 0 H VAL A 38 -0.847 1.362 1.956 1.00 0.00 H new ATOM 0 HA VAL A 38 0.872 0.549 -0.383 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.926 1.672 -0.533 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.903 0.676 -2.814 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.582 1.845 -2.581 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.244 0.098 -2.533 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -2.784 -0.635 -0.918 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.178 -1.285 -0.514 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.130 -0.431 0.724 1.00 0.00 H new ATOM 583 N VAL A 39 1.465 2.918 -0.671 1.00 0.00 N ATOM 584 CA VAL A 39 1.912 4.330 -0.804 1.00 0.00 C ATOM 585 C VAL A 39 2.108 4.591 -2.296 1.00 0.00 C ATOM 586 O VAL A 39 2.612 3.765 -3.036 1.00 0.00 O ATOM 587 CB VAL A 39 3.244 4.535 -0.015 1.00 0.00 C ATOM 588 CG1 VAL A 39 3.745 5.998 -0.176 1.00 0.00 C ATOM 589 CG2 VAL A 39 2.990 4.266 1.486 1.00 0.00 C ATOM 0 H VAL A 39 2.058 2.236 -1.144 1.00 0.00 H new ATOM 0 HA VAL A 39 1.180 5.026 -0.393 1.00 0.00 H new ATOM 0 HB VAL A 39 3.995 3.848 -0.406 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.674 6.128 0.379 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.920 6.209 -1.231 1.00 0.00 H new ATOM 0 HG13 VAL A 39 2.992 6.685 0.211 1.00 0.00 H new ATOM 0 HG21 VAL A 39 3.916 4.407 2.043 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.234 4.958 1.857 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.640 3.242 1.618 1.00 0.00 H new ATOM 599 N CYS A 40 1.680 5.764 -2.659 1.00 0.00 N ATOM 600 CA CYS A 40 1.771 6.240 -4.067 1.00 0.00 C ATOM 601 C CYS A 40 3.062 6.989 -4.333 1.00 0.00 C ATOM 602 O CYS A 40 3.228 8.156 -4.040 1.00 0.00 O ATOM 603 CB CYS A 40 0.619 7.162 -4.365 1.00 0.00 C ATOM 604 SG CYS A 40 0.777 8.176 -5.853 1.00 0.00 S ATOM 0 H CYS A 40 1.257 6.435 -2.018 1.00 0.00 H new ATOM 0 HA CYS A 40 1.743 5.359 -4.708 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.287 6.562 -4.453 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.480 7.825 -3.511 1.00 0.00 H new ATOM 0 HG CYS A 40 -0.283 8.917 -5.988 1.00 0.00 H new ATOM 610 N ASN A 41 3.942 6.226 -4.898 1.00 0.00 N ATOM 611 CA ASN A 41 5.304 6.663 -5.292 1.00 0.00 C ATOM 612 C ASN A 41 5.253 7.949 -6.134 1.00 0.00 C ATOM 613 O ASN A 41 6.224 8.673 -6.232 1.00 0.00 O ATOM 614 CB ASN A 41 5.922 5.570 -6.124 1.00 0.00 C ATOM 615 CG ASN A 41 5.598 4.194 -5.562 1.00 0.00 C ATOM 616 OD1 ASN A 41 4.884 3.426 -6.332 1.00 0.00 O flip ATOM 617 ND2 ASN A 41 5.972 3.828 -4.466 1.00 0.00 N flip ATOM 0 H ASN A 41 3.758 5.247 -5.118 1.00 0.00 H new ATOM 0 HA ASN A 41 5.887 6.861 -4.393 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.558 5.641 -7.149 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.003 5.705 -6.160 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.531 4.451 -3.883 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.727 2.897 -4.128 1.00 0.00 H new ATOM 624 N GLU A 42 4.098 8.171 -6.710 1.00 0.00 N ATOM 625 CA GLU A 42 3.859 9.349 -7.582 1.00 0.00 C ATOM 626 C GLU A 42 3.599 10.729 -7.009 1.00 0.00 C ATOM 627 O GLU A 42 4.292 11.655 -7.385 1.00 0.00 O ATOM 628 CB GLU A 42 2.721 8.902 -8.499 1.00 0.00 C ATOM 629 CG GLU A 42 3.216 7.707 -9.376 1.00 0.00 C ATOM 630 CD GLU A 42 3.852 8.150 -10.720 1.00 0.00 C ATOM 631 OE1 GLU A 42 4.038 9.339 -10.932 1.00 0.00 O ATOM 632 OE2 GLU A 42 4.128 7.243 -11.484 1.00 0.00 O ATOM 0 H GLU A 42 3.288 7.560 -6.604 1.00 0.00 H new ATOM 0 HA GLU A 42 4.819 9.573 -8.046 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.856 8.602 -7.907 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.402 9.729 -9.134 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.947 7.129 -8.810 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.375 7.044 -9.582 1.00 0.00 H new ATOM 639 N CYS A 43 2.644 10.869 -6.141 1.00 0.00 N ATOM 640 CA CYS A 43 2.364 12.211 -5.563 1.00 0.00 C ATOM 641 C CYS A 43 2.651 12.031 -4.084 1.00 0.00 C ATOM 642 O CYS A 43 2.880 12.993 -3.377 1.00 0.00 O ATOM 643 CB CYS A 43 0.904 12.594 -5.775 1.00 0.00 C ATOM 644 SG CYS A 43 -0.280 11.856 -4.631 1.00 0.00 S ATOM 0 H CYS A 43 2.044 10.115 -5.805 1.00 0.00 H new ATOM 0 HA CYS A 43 2.960 13.000 -6.022 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.819 13.678 -5.705 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.620 12.317 -6.790 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.479 12.267 -4.922 1.00 0.00 H new ATOM 650 N GLY A 44 2.625 10.782 -3.670 1.00 0.00 N ATOM 651 CA GLY A 44 2.896 10.509 -2.228 1.00 0.00 C ATOM 652 C GLY A 44 1.625 10.577 -1.377 1.00 0.00 C ATOM 653 O GLY A 44 1.454 11.478 -0.579 1.00 0.00 O ATOM 0 H GLY A 44 2.434 9.966 -4.252 1.00 0.00 H new ATOM 0 HA2 GLY A 44 3.347 9.522 -2.126 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.621 11.232 -1.853 1.00 0.00 H new ATOM 657 N ASN A 45 0.779 9.607 -1.593 1.00 0.00 N ATOM 658 CA ASN A 45 -0.523 9.469 -0.876 1.00 0.00 C ATOM 659 C ASN A 45 -0.327 8.130 -0.151 1.00 0.00 C ATOM 660 O ASN A 45 0.177 7.217 -0.769 1.00 0.00 O ATOM 661 CB ASN A 45 -1.622 9.400 -1.948 1.00 0.00 C ATOM 662 CG ASN A 45 -3.012 9.700 -1.450 1.00 0.00 C ATOM 663 OD1 ASN A 45 -3.277 9.958 -0.292 1.00 0.00 O ATOM 664 ND2 ASN A 45 -3.929 9.661 -2.369 1.00 0.00 N ATOM 0 H ASN A 45 0.948 8.866 -2.274 1.00 0.00 H new ATOM 0 HA ASN A 45 -0.800 10.270 -0.191 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.377 10.103 -2.744 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.617 8.403 -2.390 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -4.902 9.850 -2.127 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.676 9.442 -3.333 1.00 0.00 H new ATOM 671 N ARG A 46 -0.693 8.015 1.096 1.00 0.00 N ATOM 672 CA ARG A 46 -0.501 6.705 1.801 1.00 0.00 C ATOM 673 C ARG A 46 -1.785 6.278 2.507 1.00 0.00 C ATOM 674 O ARG A 46 -2.393 7.043 3.229 1.00 0.00 O ATOM 675 CB ARG A 46 0.662 6.832 2.822 1.00 0.00 C ATOM 676 CG ARG A 46 0.395 7.909 3.905 1.00 0.00 C ATOM 677 CD ARG A 46 1.609 8.033 4.852 1.00 0.00 C ATOM 678 NE ARG A 46 1.858 6.703 5.506 1.00 0.00 N ATOM 679 CZ ARG A 46 3.045 6.148 5.498 1.00 0.00 C ATOM 680 NH1 ARG A 46 3.834 6.282 4.466 1.00 0.00 N ATOM 681 NH2 ARG A 46 3.410 5.461 6.544 1.00 0.00 N ATOM 0 H ARG A 46 -1.112 8.758 1.656 1.00 0.00 H new ATOM 0 HA ARG A 46 -0.252 5.941 1.065 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.822 5.868 3.306 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.581 7.078 2.290 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.196 8.870 3.430 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.495 7.646 4.477 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.491 8.349 4.294 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.420 8.795 5.608 1.00 0.00 H new ATOM 0 HE ARG A 46 1.086 6.222 5.966 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.528 6.822 3.657 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.756 5.846 4.469 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.778 5.367 7.339 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.328 5.017 6.568 1.00 0.00 H new ATOM 695 N TRP A 47 -2.157 5.050 2.260 1.00 0.00 N ATOM 696 CA TRP A 47 -3.382 4.479 2.872 1.00 0.00 C ATOM 697 C TRP A 47 -3.142 2.988 3.132 1.00 0.00 C ATOM 698 O TRP A 47 -2.169 2.431 2.663 1.00 0.00 O ATOM 699 CB TRP A 47 -4.515 4.754 1.885 1.00 0.00 C ATOM 700 CG TRP A 47 -4.314 3.970 0.582 1.00 0.00 C ATOM 701 CD1 TRP A 47 -4.916 2.778 0.365 1.00 0.00 C ATOM 702 CD2 TRP A 47 -3.567 4.316 -0.503 1.00 0.00 C ATOM 703 NE1 TRP A 47 -4.514 2.460 -0.845 1.00 0.00 N ATOM 704 CE2 TRP A 47 -3.703 3.317 -1.448 1.00 0.00 C ATOM 705 CE3 TRP A 47 -2.760 5.407 -0.794 1.00 0.00 C ATOM 706 CZ2 TRP A 47 -3.054 3.399 -2.661 1.00 0.00 C ATOM 707 CZ3 TRP A 47 -2.111 5.484 -2.010 1.00 0.00 C ATOM 708 CH2 TRP A 47 -2.259 4.482 -2.941 1.00 0.00 C ATOM 0 H TRP A 47 -1.651 4.410 1.648 1.00 0.00 H new ATOM 0 HA TRP A 47 -3.642 4.921 3.834 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -5.469 4.479 2.335 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -4.561 5.821 1.668 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.567 2.224 1.025 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.812 1.596 -1.298 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -2.640 6.197 -0.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -3.171 2.611 -3.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.484 6.335 -2.232 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.750 4.548 -3.891 1.00 0.00 H new ATOM 719 N LYS A 48 -4.027 2.376 3.870 1.00 0.00 N ATOM 720 CA LYS A 48 -3.880 0.914 4.178 1.00 0.00 C ATOM 721 C LYS A 48 -5.127 0.149 3.700 1.00 0.00 C ATOM 722 O LYS A 48 -6.181 0.723 3.503 1.00 0.00 O ATOM 723 CB LYS A 48 -3.684 0.691 5.723 1.00 0.00 C ATOM 724 CG LYS A 48 -2.629 1.662 6.347 1.00 0.00 C ATOM 725 CD LYS A 48 -2.200 1.222 7.784 1.00 0.00 C ATOM 726 CE LYS A 48 -3.234 1.547 8.879 1.00 0.00 C ATOM 727 NZ LYS A 48 -4.448 0.691 8.743 1.00 0.00 N ATOM 0 H LYS A 48 -4.850 2.822 4.277 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.001 0.538 3.655 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.640 0.827 6.229 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.373 -0.339 5.900 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.750 1.703 5.704 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.043 2.670 6.386 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.014 0.148 7.783 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.257 1.708 8.034 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.787 1.396 9.862 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.517 2.598 8.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.812 0.452 9.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.178 1.206 8.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.202 -0.183 8.236 1.00 0.00 H new