USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 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= 0.899 USER MOD Set 1.2: A 29 CYS SG : rot 180:sc= -0.102 USER MOD Set 1.3: A 39 CYS SG : rot 160:sc=-0.00963 USER MOD Single : A 25 GLN : amide:sc= 0.966 K(o=0.97,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.237 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 -6.319 -19.889 -43.475 1.00 0.00 N ATOM 383 CA GLN A 25 -6.122 -18.850 -44.503 1.00 0.00 C ATOM 384 C GLN A 25 -7.319 -17.894 -44.649 1.00 0.00 C ATOM 385 O GLN A 25 -8.481 -18.309 -44.634 1.00 0.00 O ATOM 386 CB GLN A 25 -5.819 -19.499 -45.865 1.00 0.00 C ATOM 387 CG GLN A 25 -4.418 -20.121 -45.931 1.00 0.00 C ATOM 388 CD GLN A 25 -4.127 -20.715 -47.308 1.00 0.00 C ATOM 389 OE1 GLN A 25 -4.194 -21.917 -47.526 1.00 0.00 O ATOM 390 NE2 GLN A 25 -3.798 -19.906 -48.292 1.00 0.00 N ATOM 0 HA GLN A 25 -5.275 -18.251 -44.168 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.563 -20.269 -46.068 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.915 -18.748 -46.649 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.672 -19.362 -45.697 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.329 -20.899 -45.173 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.738 -18.901 -48.128 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.603 -20.284 -49.219 1.00 0.00 H new ATOM 399 N CYS A 26 -7.021 -16.605 -44.818 1.00 0.00 N ATOM 400 CA CYS A 26 -7.975 -15.512 -44.978 1.00 0.00 C ATOM 401 C CYS A 26 -8.848 -15.622 -46.242 1.00 0.00 C ATOM 402 O CYS A 26 -8.343 -15.812 -47.350 1.00 0.00 O ATOM 403 CB CYS A 26 -7.150 -14.222 -44.992 1.00 0.00 C ATOM 404 SG CYS A 26 -8.231 -12.804 -45.293 1.00 0.00 S ATOM 0 H CYS A 26 -6.055 -16.280 -44.848 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.690 -15.537 -44.155 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.633 -14.100 -44.040 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.385 -14.278 -45.766 1.00 0.00 H new ATOM 0 HG CYS A 26 -7.524 -11.713 -45.301 1.00 0.00 H new ATOM 409 N ALA A 27 -10.164 -15.447 -46.092 1.00 0.00 N ATOM 410 CA ALA A 27 -11.099 -15.456 -47.216 1.00 0.00 C ATOM 411 C ALA A 27 -11.027 -14.208 -48.129 1.00 0.00 C ATOM 412 O ALA A 27 -11.567 -14.249 -49.237 1.00 0.00 O ATOM 413 CB ALA A 27 -12.517 -15.664 -46.670 1.00 0.00 C ATOM 0 H ALA A 27 -10.609 -15.295 -45.187 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.808 -16.280 -47.868 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.227 -15.673 -47.497 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.566 -16.614 -46.138 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -12.766 -14.852 -45.986 1.00 0.00 H new ATOM 419 N TYR A 28 -10.377 -13.117 -47.696 1.00 0.00 N ATOM 420 CA TYR A 28 -10.277 -11.857 -48.448 1.00 0.00 C ATOM 421 C TYR A 28 -8.957 -11.662 -49.217 1.00 0.00 C ATOM 422 O TYR A 28 -8.979 -11.092 -50.311 1.00 0.00 O ATOM 423 CB TYR A 28 -10.496 -10.693 -47.468 1.00 0.00 C ATOM 424 CG TYR A 28 -10.562 -9.301 -48.084 1.00 0.00 C ATOM 425 CD1 TYR A 28 -11.257 -9.077 -49.289 1.00 0.00 C ATOM 426 CD2 TYR A 28 -9.936 -8.216 -47.436 1.00 0.00 C ATOM 427 CE1 TYR A 28 -11.311 -7.794 -49.860 1.00 0.00 C ATOM 428 CE2 TYR A 28 -10.001 -6.922 -47.992 1.00 0.00 C ATOM 429 CZ TYR A 28 -10.682 -6.709 -49.210 1.00 0.00 C ATOM 430 OH TYR A 28 -10.733 -5.457 -49.744 1.00 0.00 O ATOM 0 H TYR A 28 -9.897 -13.085 -46.796 1.00 0.00 H new ATOM 0 HA TYR A 28 -11.046 -11.889 -49.220 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -11.424 -10.872 -46.925 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -9.690 -10.706 -46.735 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -11.754 -9.901 -49.780 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.404 -8.377 -46.510 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -11.832 -7.638 -50.793 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.529 -6.093 -47.486 1.00 0.00 H new ATOM 0 HH TYR A 28 -10.248 -4.834 -49.164 1.00 0.00 H new ATOM 440 N CYS A 29 -7.821 -12.121 -48.673 1.00 0.00 N ATOM 441 CA CYS A 29 -6.497 -11.959 -49.298 1.00 0.00 C ATOM 442 C CYS A 29 -5.669 -13.261 -49.455 1.00 0.00 C ATOM 443 O CYS A 29 -4.587 -13.235 -50.050 1.00 0.00 O ATOM 444 CB CYS A 29 -5.750 -10.837 -48.557 1.00 0.00 C ATOM 445 SG CYS A 29 -4.785 -11.492 -47.183 1.00 0.00 S ATOM 0 H CYS A 29 -7.793 -12.618 -47.783 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.653 -11.675 -50.339 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -5.091 -10.315 -49.251 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.466 -10.104 -48.185 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.167 -10.518 -46.583 1.00 0.00 H new ATOM 450 N LYS A 30 -6.179 -14.395 -48.947 1.00 0.00 N ATOM 451 CA LYS A 30 -5.581 -15.749 -48.979 1.00 0.00 C ATOM 452 C LYS A 30 -4.327 -15.935 -48.109 1.00 0.00 C ATOM 453 O LYS A 30 -3.797 -17.047 -48.063 1.00 0.00 O ATOM 454 CB LYS A 30 -5.375 -16.254 -50.426 1.00 0.00 C ATOM 455 CG LYS A 30 -6.610 -16.187 -51.346 1.00 0.00 C ATOM 456 CD LYS A 30 -7.794 -17.034 -50.855 1.00 0.00 C ATOM 457 CE LYS A 30 -8.885 -17.086 -51.933 1.00 0.00 C ATOM 458 NZ LYS A 30 -10.037 -17.920 -51.503 1.00 0.00 N1+ ATOM 0 H LYS A 30 -7.081 -14.395 -48.470 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.326 -16.387 -48.503 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.574 -15.672 -50.882 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.033 -17.288 -50.384 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.930 -15.149 -51.435 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.326 -16.520 -52.345 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.457 -18.043 -50.619 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.199 -16.610 -49.936 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.229 -16.075 -52.153 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.467 -17.489 -52.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.756 -17.934 -52.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.713 -18.890 -51.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.450 -17.521 -50.636 1.00 0.00 H new ATOM 472 N GLU A 31 -3.854 -14.908 -47.396 1.00 0.00 N ATOM 473 CA GLU A 31 -2.697 -15.036 -46.490 1.00 0.00 C ATOM 474 C GLU A 31 -2.954 -16.057 -45.369 1.00 0.00 C ATOM 475 O GLU A 31 -4.083 -16.209 -44.890 1.00 0.00 O ATOM 476 CB GLU A 31 -2.314 -13.678 -45.873 1.00 0.00 C ATOM 477 CG GLU A 31 -1.508 -12.787 -46.833 1.00 0.00 C ATOM 478 CD GLU A 31 -0.094 -13.320 -47.163 1.00 0.00 C ATOM 479 OE1 GLU A 31 0.385 -14.289 -46.524 1.00 0.00 O ATOM 480 OE2 GLU A 31 0.559 -12.760 -48.078 1.00 0.00 O1- ATOM 0 H GLU A 31 -4.255 -13.970 -47.426 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.867 -15.396 -47.098 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.221 -13.153 -45.574 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.731 -13.848 -44.968 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.067 -12.676 -47.762 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.416 -11.793 -46.396 1.00 0.00 H new ATOM 487 N LYS A 32 -1.893 -16.755 -44.945 1.00 0.00 N ATOM 488 CA LYS A 32 -1.932 -17.789 -43.898 1.00 0.00 C ATOM 489 C LYS A 32 -1.578 -17.219 -42.519 1.00 0.00 C ATOM 490 O LYS A 32 -0.684 -16.379 -42.396 1.00 0.00 O ATOM 491 CB LYS A 32 -0.982 -18.930 -44.310 1.00 0.00 C ATOM 492 CG LYS A 32 -1.159 -20.195 -43.455 1.00 0.00 C ATOM 493 CD LYS A 32 -0.232 -21.320 -43.935 1.00 0.00 C ATOM 494 CE LYS A 32 -0.429 -22.570 -43.069 1.00 0.00 C ATOM 495 NZ LYS A 32 0.469 -23.676 -43.495 1.00 0.00 N1+ ATOM 0 H LYS A 32 -0.959 -16.614 -45.329 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.947 -18.176 -43.806 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.154 -19.179 -45.357 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.049 -18.585 -44.229 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.946 -19.965 -42.411 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.196 -20.528 -43.503 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.442 -21.554 -44.979 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.806 -20.993 -43.884 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.235 -22.325 -42.025 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.467 -22.898 -43.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.310 -24.506 -42.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.267 -23.926 -44.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.460 -23.371 -43.411 1.00 0.00 H new ATOM 509 N GLY A 33 -2.269 -17.696 -41.482 1.00 0.00 N ATOM 510 CA GLY A 33 -2.056 -17.320 -40.074 1.00 0.00 C ATOM 511 C GLY A 33 -3.184 -16.489 -39.444 1.00 0.00 C ATOM 512 O GLY A 33 -3.200 -16.315 -38.224 1.00 0.00 O ATOM 0 H GLY A 33 -3.019 -18.378 -41.598 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.924 -18.229 -39.487 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.126 -16.756 -40.001 1.00 0.00 H new ATOM 516 N HIS A 34 -4.128 -15.992 -40.247 1.00 0.00 N ATOM 517 CA HIS A 34 -5.287 -15.204 -39.806 1.00 0.00 C ATOM 518 C HIS A 34 -6.496 -15.410 -40.737 1.00 0.00 C ATOM 519 O HIS A 34 -6.374 -15.991 -41.818 1.00 0.00 O ATOM 520 CB HIS A 34 -4.911 -13.712 -39.713 1.00 0.00 C ATOM 521 CG HIS A 34 -4.612 -13.049 -41.038 1.00 0.00 C ATOM 522 ND1 HIS A 34 -3.361 -12.828 -41.572 1.00 0.00 N ATOM 523 CD2 HIS A 34 -5.521 -12.504 -41.908 1.00 0.00 C ATOM 524 CE1 HIS A 34 -3.513 -12.171 -42.733 1.00 0.00 C ATOM 525 NE2 HIS A 34 -4.816 -11.960 -42.987 1.00 0.00 N ATOM 0 H HIS A 34 -4.108 -16.131 -41.257 1.00 0.00 H new ATOM 0 HA HIS A 34 -5.577 -15.553 -38.815 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -5.728 -13.175 -39.231 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -4.039 -13.611 -39.067 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -6.594 -12.496 -41.782 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -2.702 -11.856 -43.373 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -5.212 -11.495 -43.804 1.00 0.00 H new ATOM 533 N TRP A 35 -7.661 -14.916 -40.315 1.00 0.00 N ATOM 534 CA TRP A 35 -8.935 -14.962 -41.050 1.00 0.00 C ATOM 535 C TRP A 35 -9.370 -13.534 -41.426 1.00 0.00 C ATOM 536 O TRP A 35 -8.935 -12.558 -40.809 1.00 0.00 O ATOM 537 CB TRP A 35 -10.004 -15.662 -40.188 1.00 0.00 C ATOM 538 CG TRP A 35 -9.942 -17.157 -40.045 1.00 0.00 C ATOM 539 CD1 TRP A 35 -8.860 -17.938 -40.253 1.00 0.00 C ATOM 540 CD2 TRP A 35 -10.998 -18.073 -39.604 1.00 0.00 C ATOM 541 NE1 TRP A 35 -9.165 -19.254 -39.982 1.00 0.00 N ATOM 542 CE2 TRP A 35 -10.473 -19.400 -39.590 1.00 0.00 C ATOM 543 CE3 TRP A 35 -12.336 -17.921 -39.184 1.00 0.00 C ATOM 544 CZ2 TRP A 35 -11.229 -20.515 -39.201 1.00 0.00 C ATOM 545 CZ3 TRP A 35 -13.108 -19.036 -38.804 1.00 0.00 C ATOM 546 CH2 TRP A 35 -12.564 -20.332 -38.813 1.00 0.00 C ATOM 0 H TRP A 35 -7.751 -14.451 -39.412 1.00 0.00 H new ATOM 0 HA TRP A 35 -8.810 -15.532 -41.970 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -9.958 -15.231 -39.188 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -10.981 -15.408 -40.600 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -7.895 -17.582 -40.584 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -8.501 -20.024 -40.063 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -12.775 -16.935 -39.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -10.789 -21.501 -39.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.135 -18.893 -38.501 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -13.169 -21.179 -38.524 1.00 0.00 H new ATOM 557 N ALA A 36 -10.255 -13.405 -42.418 1.00 0.00 N ATOM 558 CA ALA A 36 -10.779 -12.140 -42.938 1.00 0.00 C ATOM 559 C ALA A 36 -11.287 -11.186 -41.845 1.00 0.00 C ATOM 560 O ALA A 36 -11.098 -9.970 -41.951 1.00 0.00 O ATOM 561 CB ALA A 36 -11.862 -12.451 -43.980 1.00 0.00 C ATOM 0 H ALA A 36 -10.643 -14.215 -42.902 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.957 -11.600 -43.407 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -12.263 -11.519 -44.377 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.429 -13.035 -44.792 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -12.665 -13.021 -43.512 1.00 0.00 H new ATOM 567 N LYS A 37 -11.888 -11.733 -40.779 1.00 0.00 N ATOM 568 CA LYS A 37 -12.402 -11.006 -39.601 1.00 0.00 C ATOM 569 C LYS A 37 -11.358 -10.094 -38.926 1.00 0.00 C ATOM 570 O LYS A 37 -11.732 -9.159 -38.218 1.00 0.00 O ATOM 571 CB LYS A 37 -12.999 -12.020 -38.603 1.00 0.00 C ATOM 572 CG LYS A 37 -14.234 -12.742 -39.178 1.00 0.00 C ATOM 573 CD LYS A 37 -14.846 -13.743 -38.187 1.00 0.00 C ATOM 574 CE LYS A 37 -16.140 -14.328 -38.775 1.00 0.00 C ATOM 575 NZ LYS A 37 -16.806 -15.270 -37.838 1.00 0.00 N1+ ATOM 0 H LYS A 37 -12.038 -12.739 -40.707 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.179 -10.326 -39.950 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.240 -12.756 -38.338 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.277 -11.503 -37.684 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.986 -12.003 -39.454 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.952 -13.266 -40.091 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.136 -14.543 -37.978 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -15.057 -13.248 -37.239 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -16.825 -13.516 -39.020 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.912 -14.845 -39.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -17.674 -15.640 -38.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -16.163 -16.059 -37.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -17.048 -14.771 -36.958 1.00 0.00 H new ATOM 589 N ASP A 38 -10.067 -10.346 -39.156 1.00 0.00 N ATOM 590 CA ASP A 38 -8.921 -9.600 -38.630 1.00 0.00 C ATOM 591 C ASP A 38 -7.872 -9.248 -39.716 1.00 0.00 C ATOM 592 O ASP A 38 -6.724 -8.939 -39.387 1.00 0.00 O ATOM 593 CB ASP A 38 -8.313 -10.462 -37.513 1.00 0.00 C ATOM 594 CG ASP A 38 -7.411 -9.675 -36.545 1.00 0.00 C ATOM 595 OD1 ASP A 38 -7.728 -8.503 -36.224 1.00 0.00 O ATOM 596 OD2 ASP A 38 -6.401 -10.243 -36.062 1.00 0.00 O1- ATOM 0 H ASP A 38 -9.776 -11.123 -39.750 1.00 0.00 H new ATOM 0 HA ASP A 38 -9.253 -8.634 -38.249 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.119 -10.928 -36.946 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -7.732 -11.267 -37.963 1.00 0.00 H new ATOM 601 N CYS A 39 -8.236 -9.313 -41.009 1.00 0.00 N ATOM 602 CA CYS A 39 -7.325 -9.061 -42.134 1.00 0.00 C ATOM 603 C CYS A 39 -6.587 -7.692 -42.063 1.00 0.00 C ATOM 604 O CYS A 39 -7.239 -6.646 -41.936 1.00 0.00 O ATOM 605 CB CYS A 39 -8.128 -9.230 -43.424 1.00 0.00 C ATOM 606 SG CYS A 39 -7.098 -8.834 -44.856 1.00 0.00 S ATOM 0 H CYS A 39 -9.185 -9.545 -41.303 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.511 -9.785 -42.095 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.494 -10.254 -43.502 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -9.002 -8.580 -43.405 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.614 -9.369 -45.923 1.00 0.00 H new ATOM 611 N PRO A 40 -5.238 -7.654 -42.176 1.00 0.00 N ATOM 612 CA PRO A 40 -4.458 -6.416 -42.096 1.00 0.00 C ATOM 613 C PRO A 40 -4.650 -5.492 -43.310 1.00 0.00 C ATOM 614 O PRO A 40 -4.330 -4.302 -43.236 1.00 0.00 O ATOM 615 CB PRO A 40 -3.000 -6.863 -41.943 1.00 0.00 C ATOM 616 CG PRO A 40 -2.962 -8.201 -42.679 1.00 0.00 C ATOM 617 CD PRO A 40 -4.348 -8.786 -42.413 1.00 0.00 C ATOM 0 HA PRO A 40 -4.791 -5.810 -41.254 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.310 -6.143 -42.383 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.721 -6.973 -40.895 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.779 -8.069 -43.745 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.172 -8.848 -42.298 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -4.689 -9.376 -43.263 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -4.329 -9.452 -41.550 1.00 0.00 H new