USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 115 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 26 CYS SG : rot 180:sc= 1.03 USER MOD Set 1.2: A 29 CYS SG : rot 180:sc= -0.11 USER MOD Set 1.3: A 39 CYS SG : rot 160:sc=-0.00436 USER MOD Single : A 25 GLN : amide:sc= 0.899 K(o=0.9,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= 1.24 (180deg=1.23) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.242 K(o=-0.24,f=-0.84) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 -20.374 -7.988 -41.327 1.00 0.00 N ATOM 383 CA GLN A 25 -20.163 -7.534 -42.712 1.00 0.00 C ATOM 384 C GLN A 25 -20.517 -8.596 -43.772 1.00 0.00 C ATOM 385 O GLN A 25 -20.660 -9.782 -43.472 1.00 0.00 O ATOM 386 CB GLN A 25 -18.694 -7.104 -42.886 1.00 0.00 C ATOM 387 CG GLN A 25 -18.343 -5.780 -42.199 1.00 0.00 C ATOM 388 CD GLN A 25 -16.856 -5.470 -42.358 1.00 0.00 C ATOM 389 OE1 GLN A 25 -16.037 -5.766 -41.499 1.00 0.00 O ATOM 390 NE2 GLN A 25 -16.438 -4.888 -43.463 1.00 0.00 N ATOM 0 HA GLN A 25 -20.841 -6.696 -42.875 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -18.048 -7.888 -42.491 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -18.476 -7.017 -43.950 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -18.936 -4.973 -42.628 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -18.598 -5.835 -41.141 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -17.107 -4.634 -44.190 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -15.445 -4.691 -43.592 1.00 0.00 H new ATOM 399 N CYS A 26 -20.640 -8.162 -45.028 1.00 0.00 N ATOM 400 CA CYS A 26 -20.962 -8.983 -46.192 1.00 0.00 C ATOM 401 C CYS A 26 -19.715 -9.548 -46.901 1.00 0.00 C ATOM 402 O CYS A 26 -18.755 -8.824 -47.169 1.00 0.00 O ATOM 403 CB CYS A 26 -21.757 -8.075 -47.131 1.00 0.00 C ATOM 404 SG CYS A 26 -22.106 -8.931 -48.684 1.00 0.00 S ATOM 0 H CYS A 26 -20.511 -7.180 -45.270 1.00 0.00 H new ATOM 0 HA CYS A 26 -21.529 -9.862 -45.884 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -22.691 -7.776 -46.655 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -21.194 -7.163 -47.329 1.00 0.00 H new ATOM 0 HG CYS A 26 -22.783 -8.147 -49.469 1.00 0.00 H new ATOM 409 N ALA A 27 -19.734 -10.835 -47.262 1.00 0.00 N ATOM 410 CA ALA A 27 -18.644 -11.457 -48.015 1.00 0.00 C ATOM 411 C ALA A 27 -18.587 -11.031 -49.499 1.00 0.00 C ATOM 412 O ALA A 27 -17.539 -11.198 -50.127 1.00 0.00 O ATOM 413 CB ALA A 27 -18.751 -12.983 -47.887 1.00 0.00 C ATOM 0 H ALA A 27 -20.501 -11.470 -47.041 1.00 0.00 H new ATOM 0 HA ALA A 27 -17.709 -11.104 -47.579 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -17.942 -13.453 -48.446 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -18.679 -13.266 -46.837 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -19.709 -13.315 -48.287 1.00 0.00 H new ATOM 419 N TYR A 28 -19.664 -10.476 -50.074 1.00 0.00 N ATOM 420 CA TYR A 28 -19.707 -10.066 -51.485 1.00 0.00 C ATOM 421 C TYR A 28 -19.265 -8.613 -51.732 1.00 0.00 C ATOM 422 O TYR A 28 -18.463 -8.377 -52.638 1.00 0.00 O ATOM 423 CB TYR A 28 -21.125 -10.283 -52.045 1.00 0.00 C ATOM 424 CG TYR A 28 -21.306 -10.010 -53.537 1.00 0.00 C ATOM 425 CD1 TYR A 28 -20.269 -10.259 -54.464 1.00 0.00 C ATOM 426 CD2 TYR A 28 -22.542 -9.522 -54.006 1.00 0.00 C ATOM 427 CE1 TYR A 28 -20.452 -9.997 -55.833 1.00 0.00 C ATOM 428 CE2 TYR A 28 -22.739 -9.274 -55.379 1.00 0.00 C ATOM 429 CZ TYR A 28 -21.692 -9.502 -56.297 1.00 0.00 C ATOM 430 OH TYR A 28 -21.890 -9.257 -57.620 1.00 0.00 O ATOM 0 H TYR A 28 -20.533 -10.298 -49.571 1.00 0.00 H new ATOM 0 HA TYR A 28 -18.984 -10.693 -52.006 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -21.418 -11.314 -51.847 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -21.814 -9.644 -51.493 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -19.326 -10.655 -54.117 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -23.345 -9.337 -53.308 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -19.646 -10.174 -56.530 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -23.693 -8.909 -55.729 1.00 0.00 H new ATOM 0 HH TYR A 28 -22.800 -8.922 -57.758 1.00 0.00 H new ATOM 440 N CYS A 29 -19.768 -7.647 -50.950 1.00 0.00 N ATOM 441 CA CYS A 29 -19.491 -6.215 -51.142 1.00 0.00 C ATOM 442 C CYS A 29 -18.743 -5.523 -49.978 1.00 0.00 C ATOM 443 O CYS A 29 -18.338 -4.362 -50.104 1.00 0.00 O ATOM 444 CB CYS A 29 -20.818 -5.528 -51.503 1.00 0.00 C ATOM 445 SG CYS A 29 -21.694 -5.022 -50.013 1.00 0.00 S ATOM 0 H CYS A 29 -20.384 -7.839 -50.160 1.00 0.00 H new ATOM 0 HA CYS A 29 -18.776 -6.115 -51.958 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -20.625 -4.658 -52.131 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -21.440 -6.209 -52.084 1.00 0.00 H new ATOM 0 HG CYS A 29 -22.810 -4.442 -50.342 1.00 0.00 H new ATOM 450 N LYS A 30 -18.534 -6.237 -48.861 1.00 0.00 N ATOM 451 CA LYS A 30 -17.832 -5.802 -47.637 1.00 0.00 C ATOM 452 C LYS A 30 -18.539 -4.699 -46.824 1.00 0.00 C ATOM 453 O LYS A 30 -18.006 -4.278 -45.794 1.00 0.00 O ATOM 454 CB LYS A 30 -16.326 -5.567 -47.907 1.00 0.00 C ATOM 455 CG LYS A 30 -15.487 -6.853 -48.084 1.00 0.00 C ATOM 456 CD LYS A 30 -15.830 -7.736 -49.300 1.00 0.00 C ATOM 457 CE LYS A 30 -14.792 -8.857 -49.450 1.00 0.00 C ATOM 458 NZ LYS A 30 -15.131 -9.794 -50.553 1.00 0.00 N1+ ATOM 0 H LYS A 30 -18.872 -7.196 -48.780 1.00 0.00 H new ATOM 0 HA LYS A 30 -17.889 -6.639 -46.941 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.224 -4.958 -48.805 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.910 -4.990 -47.081 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -14.437 -6.568 -48.154 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -15.594 -7.457 -47.183 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -16.825 -8.165 -49.178 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -15.854 -7.129 -50.205 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.811 -8.419 -49.636 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -14.721 -9.411 -48.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.377 -10.504 -50.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -16.030 -10.271 -50.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.223 -9.264 -51.443 1.00 0.00 H new ATOM 472 N GLU A 31 -19.751 -4.279 -47.202 1.00 0.00 N ATOM 473 CA GLU A 31 -20.582 -3.365 -46.389 1.00 0.00 C ATOM 474 C GLU A 31 -20.988 -4.039 -45.059 1.00 0.00 C ATOM 475 O GLU A 31 -20.833 -5.254 -44.901 1.00 0.00 O ATOM 476 CB GLU A 31 -21.844 -2.923 -47.156 1.00 0.00 C ATOM 477 CG GLU A 31 -21.526 -1.878 -48.236 1.00 0.00 C ATOM 478 CD GLU A 31 -22.775 -1.403 -49.015 1.00 0.00 C ATOM 479 OE1 GLU A 31 -23.905 -1.425 -48.467 1.00 0.00 O1- ATOM 480 OE2 GLU A 31 -22.620 -0.940 -50.172 1.00 0.00 O ATOM 0 H GLU A 31 -20.190 -4.559 -48.079 1.00 0.00 H new ATOM 0 HA GLU A 31 -19.983 -2.480 -46.174 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -22.310 -3.793 -47.619 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -22.568 -2.510 -46.454 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -21.049 -1.017 -47.769 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -20.807 -2.299 -48.938 1.00 0.00 H new ATOM 487 N LYS A 32 -21.519 -3.264 -44.100 1.00 0.00 N ATOM 488 CA LYS A 32 -21.918 -3.759 -42.769 1.00 0.00 C ATOM 489 C LYS A 32 -23.430 -3.767 -42.515 1.00 0.00 C ATOM 490 O LYS A 32 -24.204 -3.123 -43.226 1.00 0.00 O ATOM 491 CB LYS A 32 -21.122 -3.020 -41.676 1.00 0.00 C ATOM 492 CG LYS A 32 -21.621 -1.595 -41.368 1.00 0.00 C ATOM 493 CD LYS A 32 -20.744 -0.864 -40.332 1.00 0.00 C ATOM 494 CE LYS A 32 -20.469 -1.669 -39.050 1.00 0.00 C ATOM 495 NZ LYS A 32 -21.706 -1.987 -38.291 1.00 0.00 N1+ ATOM 0 H LYS A 32 -21.686 -2.266 -44.226 1.00 0.00 H new ATOM 0 HA LYS A 32 -21.658 -4.817 -42.733 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -21.157 -3.609 -40.759 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -20.077 -2.966 -41.980 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -21.644 -1.016 -42.291 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -22.645 -1.646 -40.999 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -19.792 -0.608 -40.797 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -21.229 0.074 -40.061 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -19.961 -2.597 -39.312 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -19.791 -1.104 -38.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -21.460 -2.529 -37.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -22.180 -1.104 -38.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -22.344 -2.551 -38.888 1.00 0.00 H new ATOM 509 N GLY A 33 -23.838 -4.511 -41.486 1.00 0.00 N ATOM 510 CA GLY A 33 -25.231 -4.664 -41.042 1.00 0.00 C ATOM 511 C GLY A 33 -25.991 -5.834 -41.688 1.00 0.00 C ATOM 512 O GLY A 33 -27.141 -6.091 -41.324 1.00 0.00 O ATOM 0 H GLY A 33 -23.184 -5.046 -40.914 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -25.240 -4.797 -39.960 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -25.768 -3.740 -41.254 1.00 0.00 H new ATOM 516 N HIS A 34 -25.369 -6.547 -42.632 1.00 0.00 N ATOM 517 CA HIS A 34 -25.939 -7.692 -43.355 1.00 0.00 C ATOM 518 C HIS A 34 -24.838 -8.642 -43.873 1.00 0.00 C ATOM 519 O HIS A 34 -23.651 -8.322 -43.821 1.00 0.00 O ATOM 520 CB HIS A 34 -26.805 -7.168 -44.519 1.00 0.00 C ATOM 521 CG HIS A 34 -26.031 -6.450 -45.602 1.00 0.00 C ATOM 522 ND1 HIS A 34 -25.790 -5.096 -45.688 1.00 0.00 N ATOM 523 CD2 HIS A 34 -25.461 -7.026 -46.706 1.00 0.00 C ATOM 524 CE1 HIS A 34 -25.104 -4.864 -46.821 1.00 0.00 C ATOM 525 NE2 HIS A 34 -24.869 -6.017 -47.471 1.00 0.00 N ATOM 0 H HIS A 34 -24.416 -6.335 -42.927 1.00 0.00 H new ATOM 0 HA HIS A 34 -26.558 -8.270 -42.669 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -27.337 -8.008 -44.966 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -27.559 -6.490 -44.118 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -25.468 -8.079 -46.945 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -24.787 -3.889 -47.161 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -24.360 -6.132 -48.347 1.00 0.00 H new ATOM 533 N TRP A 35 -25.247 -9.799 -44.403 1.00 0.00 N ATOM 534 CA TRP A 35 -24.396 -10.829 -45.023 1.00 0.00 C ATOM 535 C TRP A 35 -24.747 -10.973 -46.514 1.00 0.00 C ATOM 536 O TRP A 35 -25.796 -10.501 -46.955 1.00 0.00 O ATOM 537 CB TRP A 35 -24.600 -12.180 -44.311 1.00 0.00 C ATOM 538 CG TRP A 35 -23.874 -12.413 -43.020 1.00 0.00 C ATOM 539 CD1 TRP A 35 -23.595 -11.493 -42.068 1.00 0.00 C ATOM 540 CD2 TRP A 35 -23.350 -13.680 -42.508 1.00 0.00 C ATOM 541 NE1 TRP A 35 -22.949 -12.098 -41.009 1.00 0.00 N ATOM 542 CE2 TRP A 35 -22.777 -13.448 -41.221 1.00 0.00 C ATOM 543 CE3 TRP A 35 -23.315 -15.005 -42.995 1.00 0.00 C ATOM 544 CZ2 TRP A 35 -22.217 -14.477 -40.450 1.00 0.00 C ATOM 545 CZ3 TRP A 35 -22.752 -16.046 -42.231 1.00 0.00 C ATOM 546 CH2 TRP A 35 -22.204 -15.786 -40.960 1.00 0.00 C ATOM 0 H TRP A 35 -26.233 -10.060 -44.413 1.00 0.00 H new ATOM 0 HA TRP A 35 -23.353 -10.528 -44.927 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -25.667 -12.299 -44.120 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -24.310 -12.970 -45.004 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -23.841 -10.443 -42.128 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -22.637 -11.606 -40.172 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -23.727 -15.224 -43.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -21.801 -14.266 -39.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -22.741 -17.052 -42.623 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -21.775 -16.590 -40.380 1.00 0.00 H new ATOM 557 N ALA A 36 -23.912 -11.669 -47.291 1.00 0.00 N ATOM 558 CA ALA A 36 -24.107 -11.921 -48.723 1.00 0.00 C ATOM 559 C ALA A 36 -25.515 -12.455 -49.059 1.00 0.00 C ATOM 560 O ALA A 36 -26.120 -12.032 -50.045 1.00 0.00 O ATOM 561 CB ALA A 36 -22.992 -12.856 -49.206 1.00 0.00 C ATOM 0 H ALA A 36 -23.054 -12.086 -46.930 1.00 0.00 H new ATOM 0 HA ALA A 36 -24.044 -10.974 -49.259 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -23.120 -13.056 -50.270 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -22.024 -12.384 -49.039 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -23.039 -13.794 -48.653 1.00 0.00 H new ATOM 567 N LYS A 37 -26.064 -13.327 -48.198 1.00 0.00 N ATOM 568 CA LYS A 37 -27.422 -13.911 -48.283 1.00 0.00 C ATOM 569 C LYS A 37 -28.559 -12.868 -48.328 1.00 0.00 C ATOM 570 O LYS A 37 -29.685 -13.202 -48.694 1.00 0.00 O ATOM 571 CB LYS A 37 -27.633 -14.876 -47.096 1.00 0.00 C ATOM 572 CG LYS A 37 -26.674 -16.082 -47.114 1.00 0.00 C ATOM 573 CD LYS A 37 -26.883 -16.994 -45.895 1.00 0.00 C ATOM 574 CE LYS A 37 -25.891 -18.165 -45.943 1.00 0.00 C ATOM 575 NZ LYS A 37 -25.952 -19.004 -44.717 1.00 0.00 N1+ ATOM 0 H LYS A 37 -25.552 -13.663 -47.382 1.00 0.00 H new ATOM 0 HA LYS A 37 -27.474 -14.442 -49.233 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -27.500 -14.328 -46.163 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -28.661 -15.238 -47.109 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -26.828 -16.656 -48.028 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -25.644 -15.727 -47.130 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -26.743 -16.425 -44.976 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -27.905 -17.372 -45.884 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -26.104 -18.783 -46.815 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -24.880 -17.777 -46.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -25.266 -19.782 -44.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -25.724 -18.422 -43.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -26.909 -19.396 -44.612 1.00 0.00 H new ATOM 589 N ASP A 38 -28.264 -11.614 -47.979 1.00 0.00 N ATOM 590 CA ASP A 38 -29.171 -10.459 -47.945 1.00 0.00 C ATOM 591 C ASP A 38 -28.545 -9.202 -48.604 1.00 0.00 C ATOM 592 O ASP A 38 -29.043 -8.087 -48.414 1.00 0.00 O ATOM 593 CB ASP A 38 -29.551 -10.189 -46.475 1.00 0.00 C ATOM 594 CG ASP A 38 -30.455 -11.289 -45.894 1.00 0.00 C ATOM 595 OD1 ASP A 38 -31.675 -11.281 -46.182 1.00 0.00 O1- ATOM 596 OD2 ASP A 38 -29.957 -12.143 -45.122 1.00 0.00 O ATOM 0 H ASP A 38 -27.319 -11.358 -47.692 1.00 0.00 H new ATOM 0 HA ASP A 38 -30.063 -10.688 -48.527 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -28.644 -10.113 -45.876 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -30.061 -9.228 -46.404 1.00 0.00 H new ATOM 601 N CYS A 39 -27.449 -9.355 -49.365 1.00 0.00 N ATOM 602 CA CYS A 39 -26.734 -8.248 -50.006 1.00 0.00 C ATOM 603 C CYS A 39 -27.610 -7.407 -50.972 1.00 0.00 C ATOM 604 O CYS A 39 -28.221 -7.970 -51.891 1.00 0.00 O ATOM 605 CB CYS A 39 -25.517 -8.840 -50.716 1.00 0.00 C ATOM 606 SG CYS A 39 -24.640 -7.533 -51.608 1.00 0.00 S ATOM 0 H CYS A 39 -27.031 -10.266 -49.553 1.00 0.00 H new ATOM 0 HA CYS A 39 -26.431 -7.537 -49.237 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -24.852 -9.308 -49.990 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -25.832 -9.620 -51.410 1.00 0.00 H new ATOM 0 HG CYS A 39 -23.420 -7.914 -51.847 1.00 0.00 H new ATOM 611 N PRO A 40 -27.652 -6.060 -50.830 1.00 0.00 N ATOM 612 CA PRO A 40 -28.430 -5.189 -51.710 1.00 0.00 C ATOM 613 C PRO A 40 -27.848 -5.103 -53.132 1.00 0.00 C ATOM 614 O PRO A 40 -28.538 -4.646 -54.045 1.00 0.00 O ATOM 615 CB PRO A 40 -28.458 -3.826 -51.011 1.00 0.00 C ATOM 616 CG PRO A 40 -27.140 -3.798 -50.241 1.00 0.00 C ATOM 617 CD PRO A 40 -26.929 -5.259 -49.849 1.00 0.00 C ATOM 0 HA PRO A 40 -29.435 -5.583 -51.861 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -28.522 -3.008 -51.728 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -29.315 -3.734 -50.344 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -26.322 -3.425 -50.858 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -27.200 -3.151 -49.365 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -25.869 -5.511 -49.848 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -27.302 -5.448 -48.843 1.00 0.00 H new