USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 120 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 Single : A 27 GLN : amide:sc= -0.285 K(o=-0.29,f=-1.7!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.0104 X(o=-0.01,f=-0.13) USER MOD Single : A 33 GLN :FLIP amide:sc= -1.28 F(o=-5.3!,f=-1.3) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -1.072 -4.504 -1.981 1.00 0.00 N ATOM 412 CA ALA A 22 -1.821 -5.646 -1.484 1.00 0.00 C ATOM 413 C ALA A 22 -3.230 -5.196 -1.095 1.00 0.00 C ATOM 414 O ALA A 22 -4.130 -6.021 -0.946 1.00 0.00 O ATOM 415 CB ALA A 22 -1.068 -6.280 -0.313 1.00 0.00 C ATOM 0 HA ALA A 22 -1.920 -6.407 -2.259 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.630 -7.136 0.060 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.084 -6.609 -0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.953 -5.547 0.485 1.00 0.00 H new ATOM 421 N ARG A 23 -3.378 -3.888 -0.942 1.00 0.00 N ATOM 422 CA ARG A 23 -4.663 -3.319 -0.573 1.00 0.00 C ATOM 423 C ARG A 23 -5.444 -2.916 -1.826 1.00 0.00 C ATOM 424 O ARG A 23 -5.918 -1.785 -1.929 1.00 0.00 O ATOM 425 CB ARG A 23 -4.485 -2.093 0.325 1.00 0.00 C ATOM 426 CG ARG A 23 -5.487 -2.110 1.481 1.00 0.00 C ATOM 427 CD ARG A 23 -4.806 -1.749 2.803 1.00 0.00 C ATOM 428 NE ARG A 23 -5.147 -2.751 3.837 1.00 0.00 N ATOM 429 CZ ARG A 23 -4.452 -2.922 4.983 1.00 0.00 C ATOM 430 NH1 ARG A 23 -3.372 -2.157 5.250 1.00 0.00 N ATOM 431 NH2 ARG A 23 -4.846 -3.848 5.837 1.00 0.00 N ATOM 0 H ARG A 23 -2.630 -3.206 -1.067 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.218 -4.080 -0.024 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.469 -2.071 0.720 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.618 -1.185 -0.263 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.293 -1.405 1.279 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.940 -3.098 1.559 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.725 -1.709 2.666 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.123 -0.758 3.127 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.957 -3.350 3.675 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.075 -1.444 4.584 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.853 -2.293 6.118 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.663 -4.421 5.627 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.333 -3.991 6.707 1.00 0.00 H new ATOM 444 N ASP A 24 -5.553 -3.861 -2.746 1.00 0.00 N ATOM 445 CA ASP A 24 -6.268 -3.620 -3.987 1.00 0.00 C ATOM 446 C ASP A 24 -7.184 -4.808 -4.284 1.00 0.00 C ATOM 447 O ASP A 24 -8.392 -4.735 -4.064 1.00 0.00 O ATOM 448 CB ASP A 24 -5.298 -3.466 -5.161 1.00 0.00 C ATOM 449 CG ASP A 24 -5.186 -2.049 -5.726 1.00 0.00 C ATOM 450 OD1 ASP A 24 -4.250 -1.303 -5.401 1.00 0.00 O ATOM 451 OD2 ASP A 24 -6.125 -1.713 -6.546 1.00 0.00 O ATOM 0 H ASP A 24 -5.158 -4.797 -2.657 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.843 -2.701 -3.871 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.309 -3.792 -4.840 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.611 -4.136 -5.961 1.00 0.00 H new ATOM 457 N ILE A 25 -6.574 -5.876 -4.779 1.00 0.00 N ATOM 458 CA ILE A 25 -7.320 -7.078 -5.108 1.00 0.00 C ATOM 459 C ILE A 25 -6.369 -8.114 -5.710 1.00 0.00 C ATOM 460 O ILE A 25 -6.727 -8.816 -6.655 1.00 0.00 O ATOM 461 CB ILE A 25 -8.512 -6.741 -6.007 1.00 0.00 C ATOM 462 CG1 ILE A 25 -8.185 -5.565 -6.931 1.00 0.00 C ATOM 463 CG2 ILE A 25 -9.770 -6.486 -5.177 1.00 0.00 C ATOM 464 CD1 ILE A 25 -6.875 -5.806 -7.682 1.00 0.00 C ATOM 0 H ILE A 25 -5.572 -5.933 -4.960 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.746 -7.520 -4.207 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.716 -7.603 -6.642 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -8.996 -5.422 -7.645 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -8.110 -4.648 -6.346 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -10.602 -6.249 -5.840 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -10.011 -7.377 -4.598 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -9.596 -5.650 -4.500 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.666 -4.956 -8.331 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.062 -5.924 -6.966 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.962 -6.710 -8.285 1.00 0.00 H new ATOM 476 N ILE A 26 -5.176 -8.178 -5.138 1.00 0.00 N ATOM 477 CA ILE A 26 -4.171 -9.117 -5.606 1.00 0.00 C ATOM 478 C ILE A 26 -3.596 -9.881 -4.410 1.00 0.00 C ATOM 479 O ILE A 26 -3.307 -11.072 -4.512 1.00 0.00 O ATOM 480 CB ILE A 26 -3.111 -8.395 -6.441 1.00 0.00 C ATOM 481 CG1 ILE A 26 -2.825 -7.002 -5.878 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.517 -8.345 -7.915 1.00 0.00 C ATOM 483 CD1 ILE A 26 -1.679 -7.045 -4.864 1.00 0.00 C ATOM 0 H ILE A 26 -4.883 -7.595 -4.354 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.620 -9.855 -6.271 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.183 -8.963 -6.381 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.570 -6.322 -6.691 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.722 -6.607 -5.402 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.747 -7.827 -8.487 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.631 -9.360 -8.296 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.463 -7.812 -8.014 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.496 -6.042 -4.479 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.947 -7.707 -4.040 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.777 -7.417 -5.350 1.00 0.00 H new ATOM 495 N GLN A 27 -3.447 -9.162 -3.307 1.00 0.00 N ATOM 496 CA GLN A 27 -2.912 -9.758 -2.094 1.00 0.00 C ATOM 497 C GLN A 27 -3.570 -11.115 -1.834 1.00 0.00 C ATOM 498 O GLN A 27 -3.051 -11.923 -1.065 1.00 0.00 O ATOM 499 CB GLN A 27 -3.095 -8.822 -0.898 1.00 0.00 C ATOM 500 CG GLN A 27 -2.287 -9.308 0.307 1.00 0.00 C ATOM 501 CD GLN A 27 -3.195 -9.551 1.514 1.00 0.00 C ATOM 502 OE1 GLN A 27 -4.290 -9.021 1.616 1.00 0.00 O ATOM 503 NE2 GLN A 27 -2.682 -10.379 2.420 1.00 0.00 N ATOM 0 H GLN A 27 -3.687 -8.174 -3.228 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.842 -9.916 -2.231 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.780 -7.814 -1.169 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.151 -8.766 -0.634 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.763 -10.229 0.051 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.527 -8.569 0.562 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.759 -10.788 2.272 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.211 -10.605 3.262 1.00 0.00 H new ATOM 512 N ARG A 28 -4.702 -11.323 -2.489 1.00 0.00 N ATOM 513 CA ARG A 28 -5.436 -12.568 -2.339 1.00 0.00 C ATOM 514 C ARG A 28 -5.592 -13.260 -3.695 1.00 0.00 C ATOM 515 O ARG A 28 -6.243 -14.299 -3.794 1.00 0.00 O ATOM 516 CB ARG A 28 -6.821 -12.321 -1.738 1.00 0.00 C ATOM 517 CG ARG A 28 -7.646 -11.388 -2.627 1.00 0.00 C ATOM 518 CD ARG A 28 -8.785 -12.147 -3.311 1.00 0.00 C ATOM 519 NE ARG A 28 -10.014 -11.323 -3.312 1.00 0.00 N ATOM 520 CZ ARG A 28 -10.924 -11.319 -2.315 1.00 0.00 C ATOM 521 NH1 ARG A 28 -10.750 -12.098 -1.226 1.00 0.00 N ATOM 522 NH2 ARG A 28 -11.987 -10.544 -2.420 1.00 0.00 N ATOM 0 H ARG A 28 -5.129 -10.650 -3.125 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.868 -13.208 -1.664 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.343 -13.270 -1.617 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.718 -11.885 -0.744 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.055 -10.575 -2.027 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.002 -10.935 -3.381 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.504 -12.396 -4.334 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.969 -13.088 -2.793 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.184 -10.720 -4.117 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.926 -12.695 -1.152 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.442 -12.089 -0.477 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.112 -9.959 -3.246 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.684 -10.530 -1.675 1.00 0.00 H new ATOM 535 N MET A 29 -4.983 -12.657 -4.704 1.00 0.00 N ATOM 536 CA MET A 29 -5.046 -13.201 -6.050 1.00 0.00 C ATOM 537 C MET A 29 -6.389 -13.889 -6.301 1.00 0.00 C ATOM 538 O MET A 29 -6.440 -15.097 -6.527 1.00 0.00 O ATOM 539 CB MET A 29 -3.912 -14.209 -6.246 1.00 0.00 C ATOM 540 CG MET A 29 -3.816 -15.166 -5.054 1.00 0.00 C ATOM 541 SD MET A 29 -2.628 -16.453 -5.399 1.00 0.00 S ATOM 542 CE MET A 29 -1.357 -16.025 -4.219 1.00 0.00 C ATOM 0 H MET A 29 -4.443 -11.796 -4.617 1.00 0.00 H new ATOM 0 HA MET A 29 -4.942 -12.380 -6.759 1.00 0.00 H new ATOM 0 HB2 MET A 29 -4.080 -14.778 -7.161 1.00 0.00 H new ATOM 0 HB3 MET A 29 -2.967 -13.680 -6.369 1.00 0.00 H new ATOM 0 HG2 MET A 29 -3.521 -14.617 -4.159 1.00 0.00 H new ATOM 0 HG3 MET A 29 -4.792 -15.606 -4.851 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.532 -16.733 -4.300 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.993 -15.019 -4.426 1.00 0.00 H new ATOM 0 HE3 MET A 29 -1.769 -16.062 -3.211 1.00 0.00 H new ATOM 552 N HIS A 30 -7.445 -13.090 -6.253 1.00 0.00 N ATOM 553 CA HIS A 30 -8.785 -13.607 -6.470 1.00 0.00 C ATOM 554 C HIS A 30 -8.920 -14.980 -5.811 1.00 0.00 C ATOM 555 O HIS A 30 -9.404 -15.926 -6.432 1.00 0.00 O ATOM 556 CB HIS A 30 -9.121 -13.630 -7.963 1.00 0.00 C ATOM 557 CG HIS A 30 -10.539 -13.216 -8.281 1.00 0.00 C ATOM 558 ND1 HIS A 30 -11.615 -13.551 -7.478 1.00 0.00 N ATOM 559 CD2 HIS A 30 -11.043 -12.491 -9.320 1.00 0.00 C ATOM 560 CE1 HIS A 30 -12.714 -13.046 -8.020 1.00 0.00 C ATOM 561 NE2 HIS A 30 -12.358 -12.391 -9.161 1.00 0.00 N ATOM 0 H HIS A 30 -7.399 -12.088 -6.067 1.00 0.00 H new ATOM 0 HA HIS A 30 -9.514 -12.946 -6.001 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.434 -12.968 -8.490 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -8.952 -14.636 -8.347 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -10.471 -12.070 -10.133 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -13.716 -13.137 -7.627 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -12.997 -11.904 -9.790 1.00 0.00 H new ATOM 569 N LEU A 31 -8.484 -15.046 -4.561 1.00 0.00 N ATOM 570 CA LEU A 31 -8.551 -16.288 -3.811 1.00 0.00 C ATOM 571 C LEU A 31 -10.017 -16.650 -3.559 1.00 0.00 C ATOM 572 O LEU A 31 -10.916 -16.053 -4.148 1.00 0.00 O ATOM 573 CB LEU A 31 -7.714 -16.188 -2.534 1.00 0.00 C ATOM 574 CG LEU A 31 -6.330 -16.838 -2.585 1.00 0.00 C ATOM 575 CD1 LEU A 31 -5.286 -15.963 -1.887 1.00 0.00 C ATOM 576 CD2 LEU A 31 -6.368 -18.255 -2.009 1.00 0.00 C ATOM 0 H LEU A 31 -8.083 -14.260 -4.050 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.116 -17.105 -4.387 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.589 -15.134 -2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.277 -16.642 -1.718 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.031 -16.923 -3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.311 -16.449 -1.938 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.234 -14.993 -2.382 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.568 -15.823 -0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.372 -18.694 -2.057 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.698 -18.217 -0.971 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.062 -18.865 -2.588 1.00 0.00 H new ATOM 588 N ARG A 32 -10.210 -17.624 -2.682 1.00 0.00 N ATOM 589 CA ARG A 32 -11.550 -18.072 -2.346 1.00 0.00 C ATOM 590 C ARG A 32 -12.052 -19.076 -3.385 1.00 0.00 C ATOM 591 O ARG A 32 -13.110 -19.678 -3.213 1.00 0.00 O ATOM 592 CB ARG A 32 -12.523 -16.894 -2.274 1.00 0.00 C ATOM 593 CG ARG A 32 -13.600 -17.135 -1.214 1.00 0.00 C ATOM 594 CD ARG A 32 -13.355 -16.267 0.022 1.00 0.00 C ATOM 595 NE ARG A 32 -14.242 -15.083 -0.006 1.00 0.00 N ATOM 596 CZ ARG A 32 -15.518 -15.082 0.434 1.00 0.00 C ATOM 597 NH1 ARG A 32 -16.069 -16.205 0.941 1.00 0.00 N ATOM 598 NH2 ARG A 32 -16.219 -13.966 0.360 1.00 0.00 N ATOM 0 H ARG A 32 -9.461 -18.115 -2.194 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.503 -18.550 -1.368 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.976 -15.980 -2.041 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.992 -16.745 -3.247 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.582 -16.912 -1.631 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.606 -18.187 -0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -13.538 -16.848 0.926 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.313 -15.950 0.053 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.865 -14.213 -0.382 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -15.520 -17.063 0.994 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.034 -16.195 1.271 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -15.795 -13.122 -0.025 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -17.185 -13.948 0.688 1.00 0.00 H new ATOM 611 N GLN A 33 -11.268 -19.225 -4.443 1.00 0.00 N ATOM 612 CA GLN A 33 -11.619 -20.146 -5.510 1.00 0.00 C ATOM 613 C GLN A 33 -13.124 -20.101 -5.777 1.00 0.00 C ATOM 614 O GLN A 33 -13.845 -21.044 -5.452 1.00 0.00 O ATOM 615 CB GLN A 33 -11.163 -21.569 -5.180 1.00 0.00 C ATOM 616 CG GLN A 33 -9.636 -21.669 -5.176 1.00 0.00 C ATOM 617 CD GLN A 33 -9.064 -21.249 -3.820 1.00 0.00 C ATOM 618 OE1 GLN A 33 -8.598 -20.003 -3.791 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -9.045 -22.007 -2.864 1.00 0.00 N flip ATOM 0 H GLN A 33 -10.391 -18.723 -4.584 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.100 -19.835 -6.416 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -11.553 -21.863 -4.205 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.575 -22.265 -5.911 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.334 -22.692 -5.401 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -9.224 -21.035 -5.961 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -9.420 -22.951 -2.954 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -8.655 -21.696 -1.974 1.00 0.00 H new ATOM 628 N TYR A 34 -13.556 -18.996 -6.366 1.00 0.00 N ATOM 629 CA TYR A 34 -14.963 -18.815 -6.679 1.00 0.00 C ATOM 630 C TYR A 34 -15.425 -19.825 -7.733 1.00 0.00 C ATOM 631 O TYR A 34 -16.619 -19.945 -8.001 1.00 0.00 O ATOM 632 CB TYR A 34 -15.089 -17.403 -7.256 1.00 0.00 C ATOM 633 CG TYR A 34 -14.777 -17.311 -8.750 1.00 0.00 C ATOM 634 CD1 TYR A 34 -13.486 -17.507 -9.199 1.00 0.00 C ATOM 635 CD2 TYR A 34 -15.786 -17.031 -9.650 1.00 0.00 C ATOM 636 CE1 TYR A 34 -13.193 -17.419 -10.606 1.00 0.00 C ATOM 637 CE2 TYR A 34 -15.491 -16.944 -11.057 1.00 0.00 C ATOM 638 CZ TYR A 34 -14.210 -17.142 -11.465 1.00 0.00 C ATOM 639 OH TYR A 34 -13.932 -17.060 -12.794 1.00 0.00 O ATOM 0 H TYR A 34 -12.956 -18.216 -6.635 1.00 0.00 H new ATOM 0 HA TYR A 34 -15.575 -18.960 -5.789 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -16.102 -17.041 -7.084 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -14.417 -16.739 -6.713 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -12.697 -17.726 -8.495 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -16.796 -16.877 -9.299 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -12.188 -17.570 -10.971 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -16.271 -16.726 -11.772 1.00 0.00 H new ATOM 0 HH TYR A 34 -14.754 -16.858 -13.288 1.00 0.00 H new