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 USER MOD Set 1.2: A 29 CYS SG : rot 180:sc= -0.185 USER MOD Set 1.3: A 39 CYS SG : rot 168:sc= 0.00477 USER MOD Single : A 25 GLN : amide:sc= -0.0262 X(o=-0.026,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 179:sc= 1.24 (180deg=1.24) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.0606 K(o=-0.061,f=-0.71) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 -25.656 -8.511 -41.673 1.00 0.00 N ATOM 383 CA GLN A 25 -25.494 -7.913 -43.011 1.00 0.00 C ATOM 384 C GLN A 25 -25.609 -8.957 -44.144 1.00 0.00 C ATOM 385 O GLN A 25 -25.332 -10.136 -43.935 1.00 0.00 O ATOM 386 CB GLN A 25 -24.116 -7.222 -43.014 1.00 0.00 C ATOM 387 CG GLN A 25 -23.829 -6.324 -44.227 1.00 0.00 C ATOM 388 CD GLN A 25 -22.446 -5.677 -44.141 1.00 0.00 C ATOM 389 OE1 GLN A 25 -22.087 -5.028 -43.166 1.00 0.00 O ATOM 390 NE2 GLN A 25 -21.601 -5.841 -45.137 1.00 0.00 N ATOM 0 HA GLN A 25 -26.294 -7.199 -43.205 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -24.029 -6.620 -42.110 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -23.344 -7.990 -42.961 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -23.898 -6.915 -45.141 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -24.590 -5.547 -44.292 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -21.879 -6.378 -45.959 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -20.668 -5.431 -45.087 1.00 0.00 H new ATOM 399 N CYS A 26 -25.984 -8.550 -45.357 1.00 0.00 N ATOM 400 CA CYS A 26 -26.098 -9.418 -46.532 1.00 0.00 C ATOM 401 C CYS A 26 -24.775 -9.541 -47.312 1.00 0.00 C ATOM 402 O CYS A 26 -24.155 -8.532 -47.657 1.00 0.00 O ATOM 403 CB CYS A 26 -27.191 -8.821 -47.422 1.00 0.00 C ATOM 404 SG CYS A 26 -27.293 -9.766 -48.963 1.00 0.00 S ATOM 0 H CYS A 26 -26.224 -7.579 -45.556 1.00 0.00 H new ATOM 0 HA CYS A 26 -26.347 -10.430 -46.212 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -28.150 -8.844 -46.904 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -26.970 -7.776 -47.637 1.00 0.00 H new ATOM 0 HG CYS A 26 -28.222 -9.262 -49.720 1.00 0.00 H new ATOM 409 N ALA A 27 -24.349 -10.768 -47.647 1.00 0.00 N ATOM 410 CA ALA A 27 -23.150 -10.969 -48.465 1.00 0.00 C ATOM 411 C ALA A 27 -23.327 -10.600 -49.961 1.00 0.00 C ATOM 412 O ALA A 27 -22.318 -10.435 -50.646 1.00 0.00 O ATOM 413 CB ALA A 27 -22.675 -12.421 -48.311 1.00 0.00 C ATOM 0 H ALA A 27 -24.816 -11.630 -47.365 1.00 0.00 H new ATOM 0 HA ALA A 27 -22.394 -10.277 -48.094 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -21.783 -12.578 -48.917 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -22.442 -12.619 -47.265 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -23.462 -13.098 -48.642 1.00 0.00 H new ATOM 419 N TYR A 28 -24.560 -10.456 -50.479 1.00 0.00 N ATOM 420 CA TYR A 28 -24.847 -10.174 -51.901 1.00 0.00 C ATOM 421 C TYR A 28 -25.163 -8.709 -52.254 1.00 0.00 C ATOM 422 O TYR A 28 -24.879 -8.277 -53.373 1.00 0.00 O ATOM 423 CB TYR A 28 -26.031 -11.047 -52.342 1.00 0.00 C ATOM 424 CG TYR A 28 -26.393 -10.978 -53.822 1.00 0.00 C ATOM 425 CD1 TYR A 28 -25.394 -10.889 -54.813 1.00 0.00 C ATOM 426 CD2 TYR A 28 -27.746 -10.994 -54.214 1.00 0.00 C ATOM 427 CE1 TYR A 28 -25.735 -10.789 -56.174 1.00 0.00 C ATOM 428 CE2 TYR A 28 -28.096 -10.924 -55.577 1.00 0.00 C ATOM 429 CZ TYR A 28 -27.091 -10.817 -56.562 1.00 0.00 C ATOM 430 OH TYR A 28 -27.441 -10.719 -57.873 1.00 0.00 O ATOM 0 H TYR A 28 -25.404 -10.534 -49.911 1.00 0.00 H new ATOM 0 HA TYR A 28 -23.921 -10.402 -52.429 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -25.807 -12.084 -52.090 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -26.906 -10.760 -51.760 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -24.354 -10.898 -54.523 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -28.521 -11.060 -53.464 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -24.960 -10.691 -56.920 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -29.136 -10.952 -55.869 1.00 0.00 H new ATOM 0 HH TYR A 28 -28.417 -10.757 -57.955 1.00 0.00 H new ATOM 440 N CYS A 29 -25.760 -7.933 -51.346 1.00 0.00 N ATOM 441 CA CYS A 29 -26.099 -6.517 -51.587 1.00 0.00 C ATOM 442 C CYS A 29 -25.579 -5.539 -50.507 1.00 0.00 C ATOM 443 O CYS A 29 -25.674 -4.319 -50.673 1.00 0.00 O ATOM 444 CB CYS A 29 -27.610 -6.397 -51.845 1.00 0.00 C ATOM 445 SG CYS A 29 -28.492 -6.110 -50.299 1.00 0.00 S ATOM 0 H CYS A 29 -26.025 -8.264 -50.418 1.00 0.00 H new ATOM 0 HA CYS A 29 -25.562 -6.196 -52.480 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -27.803 -5.578 -52.538 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -27.978 -7.308 -52.317 1.00 0.00 H new ATOM 0 HG CYS A 29 -29.766 -6.009 -50.538 1.00 0.00 H new ATOM 450 N LYS A 30 -24.997 -6.079 -49.425 1.00 0.00 N ATOM 451 CA LYS A 30 -24.397 -5.361 -48.289 1.00 0.00 C ATOM 452 C LYS A 30 -25.382 -4.554 -47.416 1.00 0.00 C ATOM 453 O LYS A 30 -24.947 -3.859 -46.495 1.00 0.00 O ATOM 454 CB LYS A 30 -23.118 -4.614 -48.734 1.00 0.00 C ATOM 455 CG LYS A 30 -21.889 -5.521 -48.970 1.00 0.00 C ATOM 456 CD LYS A 30 -21.969 -6.555 -50.112 1.00 0.00 C ATOM 457 CE LYS A 30 -20.608 -7.256 -50.223 1.00 0.00 C ATOM 458 NZ LYS A 30 -20.565 -8.313 -51.261 1.00 0.00 N1+ ATOM 0 H LYS A 30 -24.928 -7.090 -49.313 1.00 0.00 H new ATOM 0 HA LYS A 30 -24.079 -6.115 -47.569 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -23.333 -4.070 -49.654 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -22.865 -3.872 -47.977 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -21.029 -4.878 -49.159 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -21.687 -6.059 -48.044 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -22.756 -7.282 -49.911 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -22.221 -6.064 -51.052 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -19.843 -6.512 -50.443 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.356 -7.696 -49.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -19.613 -8.731 -51.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -21.260 -9.052 -51.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -20.791 -7.899 -52.188 1.00 0.00 H new ATOM 472 N GLU A 31 -26.697 -4.693 -47.625 1.00 0.00 N ATOM 473 CA GLU A 31 -27.735 -4.141 -46.730 1.00 0.00 C ATOM 474 C GLU A 31 -27.748 -4.906 -45.385 1.00 0.00 C ATOM 475 O GLU A 31 -27.038 -5.904 -45.227 1.00 0.00 O ATOM 476 CB GLU A 31 -29.124 -4.226 -47.399 1.00 0.00 C ATOM 477 CG GLU A 31 -29.320 -3.197 -48.523 1.00 0.00 C ATOM 478 CD GLU A 31 -29.439 -1.763 -47.971 1.00 0.00 C ATOM 479 OE1 GLU A 31 -30.547 -1.367 -47.534 1.00 0.00 O1- ATOM 480 OE2 GLU A 31 -28.428 -1.018 -47.962 1.00 0.00 O ATOM 0 H GLU A 31 -27.079 -5.196 -48.426 1.00 0.00 H new ATOM 0 HA GLU A 31 -27.502 -3.094 -46.537 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -29.264 -5.228 -47.805 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -29.894 -4.078 -46.642 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -28.480 -3.251 -49.216 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -30.218 -3.444 -49.090 1.00 0.00 H new ATOM 487 N LYS A 32 -28.565 -4.473 -44.414 1.00 0.00 N ATOM 488 CA LYS A 32 -28.673 -5.105 -43.083 1.00 0.00 C ATOM 489 C LYS A 32 -30.086 -5.585 -42.730 1.00 0.00 C ATOM 490 O LYS A 32 -31.069 -5.220 -43.378 1.00 0.00 O ATOM 491 CB LYS A 32 -28.060 -4.190 -42.005 1.00 0.00 C ATOM 492 CG LYS A 32 -28.858 -2.898 -41.752 1.00 0.00 C ATOM 493 CD LYS A 32 -28.234 -2.024 -40.652 1.00 0.00 C ATOM 494 CE LYS A 32 -28.287 -2.704 -39.275 1.00 0.00 C ATOM 495 NZ LYS A 32 -27.733 -1.830 -38.208 1.00 0.00 N1+ ATOM 0 H LYS A 32 -29.178 -3.666 -44.528 1.00 0.00 H new ATOM 0 HA LYS A 32 -28.088 -6.024 -43.120 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -27.984 -4.747 -41.071 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -27.045 -3.926 -42.302 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -28.917 -2.324 -42.677 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -29.879 -3.155 -41.471 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -27.197 -1.805 -40.908 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -28.760 -1.070 -40.605 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -29.319 -2.961 -39.036 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -27.726 -3.638 -39.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -27.786 -2.323 -37.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -26.741 -1.605 -38.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -28.285 -0.950 -38.159 1.00 0.00 H new ATOM 509 N GLY A 33 -30.168 -6.435 -41.705 1.00 0.00 N ATOM 510 CA GLY A 33 -31.399 -7.056 -41.199 1.00 0.00 C ATOM 511 C GLY A 33 -31.704 -8.435 -41.808 1.00 0.00 C ATOM 512 O GLY A 33 -32.687 -9.071 -41.422 1.00 0.00 O ATOM 0 H GLY A 33 -29.343 -6.724 -41.180 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -31.323 -7.158 -40.116 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -32.238 -6.389 -41.398 1.00 0.00 H new ATOM 516 N HIS A 34 -30.878 -8.902 -42.750 1.00 0.00 N ATOM 517 CA HIS A 34 -30.999 -10.185 -43.453 1.00 0.00 C ATOM 518 C HIS A 34 -29.636 -10.656 -44.003 1.00 0.00 C ATOM 519 O HIS A 34 -28.653 -9.914 -43.977 1.00 0.00 O ATOM 520 CB HIS A 34 -32.031 -10.045 -44.593 1.00 0.00 C ATOM 521 CG HIS A 34 -31.647 -9.066 -45.679 1.00 0.00 C ATOM 522 ND1 HIS A 34 -31.952 -7.721 -45.718 1.00 0.00 N ATOM 523 CD2 HIS A 34 -30.981 -9.355 -46.842 1.00 0.00 C ATOM 524 CE1 HIS A 34 -31.487 -7.217 -46.874 1.00 0.00 C ATOM 525 NE2 HIS A 34 -30.877 -8.175 -47.586 1.00 0.00 N ATOM 0 H HIS A 34 -30.065 -8.369 -43.059 1.00 0.00 H new ATOM 0 HA HIS A 34 -31.340 -10.942 -42.746 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -32.187 -11.024 -45.045 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -32.985 -9.736 -44.165 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -30.603 -10.324 -47.133 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -31.590 -6.188 -47.185 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -30.425 -8.065 -48.494 1.00 0.00 H new ATOM 533 N TRP A 35 -29.595 -11.881 -44.534 1.00 0.00 N ATOM 534 CA TRP A 35 -28.435 -12.506 -45.194 1.00 0.00 C ATOM 535 C TRP A 35 -28.747 -12.703 -46.687 1.00 0.00 C ATOM 536 O TRP A 35 -29.910 -12.636 -47.093 1.00 0.00 O ATOM 537 CB TRP A 35 -28.133 -13.873 -44.549 1.00 0.00 C ATOM 538 CG TRP A 35 -27.396 -13.910 -43.242 1.00 0.00 C ATOM 539 CD1 TRP A 35 -27.475 -13.002 -42.242 1.00 0.00 C ATOM 540 CD2 TRP A 35 -26.480 -14.946 -42.761 1.00 0.00 C ATOM 541 NE1 TRP A 35 -26.697 -13.412 -41.177 1.00 0.00 N ATOM 542 CE2 TRP A 35 -26.065 -14.608 -41.438 1.00 0.00 C ATOM 543 CE3 TRP A 35 -25.975 -16.152 -43.300 1.00 0.00 C ATOM 544 CZ2 TRP A 35 -25.211 -15.427 -40.684 1.00 0.00 C ATOM 545 CZ3 TRP A 35 -25.099 -16.971 -42.560 1.00 0.00 C ATOM 546 CH2 TRP A 35 -24.717 -16.613 -41.255 1.00 0.00 C ATOM 0 H TRP A 35 -30.407 -12.498 -44.517 1.00 0.00 H new ATOM 0 HA TRP A 35 -27.565 -11.859 -45.080 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -29.083 -14.388 -44.406 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -27.559 -14.457 -45.268 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -28.058 -12.094 -42.272 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -26.602 -12.893 -40.304 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -26.266 -16.451 -44.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -24.936 -15.150 -39.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -24.718 -17.881 -42.999 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -24.047 -17.247 -40.693 1.00 0.00 H new ATOM 557 N ALA A 36 -27.741 -13.015 -47.511 1.00 0.00 N ATOM 558 CA ALA A 36 -27.902 -13.271 -48.948 1.00 0.00 C ATOM 559 C ALA A 36 -29.010 -14.298 -49.261 1.00 0.00 C ATOM 560 O ALA A 36 -29.734 -14.163 -50.249 1.00 0.00 O ATOM 561 CB ALA A 36 -26.546 -13.700 -49.520 1.00 0.00 C ATOM 0 H ALA A 36 -26.775 -13.098 -47.194 1.00 0.00 H new ATOM 0 HA ALA A 36 -28.232 -12.350 -49.429 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -26.647 -13.895 -50.588 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -25.817 -12.905 -49.363 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -26.209 -14.606 -49.016 1.00 0.00 H new ATOM 567 N LYS A 37 -29.177 -15.296 -48.382 1.00 0.00 N ATOM 568 CA LYS A 37 -30.194 -16.367 -48.430 1.00 0.00 C ATOM 569 C LYS A 37 -31.644 -15.842 -48.459 1.00 0.00 C ATOM 570 O LYS A 37 -32.558 -16.578 -48.829 1.00 0.00 O ATOM 571 CB LYS A 37 -29.994 -17.306 -47.220 1.00 0.00 C ATOM 572 CG LYS A 37 -28.784 -18.260 -47.288 1.00 0.00 C ATOM 573 CD LYS A 37 -27.401 -17.586 -47.350 1.00 0.00 C ATOM 574 CE LYS A 37 -26.292 -18.625 -47.145 1.00 0.00 C ATOM 575 NZ LYS A 37 -24.944 -18.042 -47.367 1.00 0.00 N1+ ATOM 0 H LYS A 37 -28.571 -15.387 -47.567 1.00 0.00 H new ATOM 0 HA LYS A 37 -30.050 -16.905 -49.367 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -29.897 -16.693 -46.324 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -30.896 -17.906 -47.100 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -28.810 -18.912 -46.415 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -28.896 -18.897 -48.165 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -27.272 -17.092 -48.313 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -27.331 -16.814 -46.584 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -26.352 -19.027 -46.134 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -26.445 -19.460 -47.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -24.220 -18.774 -47.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -24.878 -17.681 -48.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -24.789 -17.262 -46.697 1.00 0.00 H new ATOM 589 N ASP A 38 -31.849 -14.577 -48.091 1.00 0.00 N ATOM 590 CA ASP A 38 -33.131 -13.864 -48.037 1.00 0.00 C ATOM 591 C ASP A 38 -33.056 -12.473 -48.716 1.00 0.00 C ATOM 592 O ASP A 38 -33.929 -11.628 -48.499 1.00 0.00 O ATOM 593 CB ASP A 38 -33.555 -13.751 -46.558 1.00 0.00 C ATOM 594 CG ASP A 38 -33.966 -15.109 -45.967 1.00 0.00 C ATOM 595 OD1 ASP A 38 -35.107 -15.562 -46.235 1.00 0.00 O1- ATOM 596 OD2 ASP A 38 -33.169 -15.712 -45.211 1.00 0.00 O ATOM 0 H ASP A 38 -31.073 -13.981 -47.803 1.00 0.00 H new ATOM 0 HA ASP A 38 -33.879 -14.425 -48.597 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -32.731 -13.338 -45.976 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -34.387 -13.053 -46.473 1.00 0.00 H new ATOM 601 N CYS A 39 -32.017 -12.212 -49.526 1.00 0.00 N ATOM 602 CA CYS A 39 -31.807 -10.923 -50.195 1.00 0.00 C ATOM 603 C CYS A 39 -33.002 -10.463 -51.076 1.00 0.00 C ATOM 604 O CYS A 39 -33.416 -11.204 -51.981 1.00 0.00 O ATOM 605 CB CYS A 39 -30.504 -11.036 -50.984 1.00 0.00 C ATOM 606 SG CYS A 39 -30.206 -9.503 -51.890 1.00 0.00 S ATOM 0 H CYS A 39 -31.293 -12.899 -49.735 1.00 0.00 H new ATOM 0 HA CYS A 39 -31.736 -10.137 -49.443 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -29.674 -11.237 -50.307 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -30.559 -11.875 -51.678 1.00 0.00 H new ATOM 0 HG CYS A 39 -28.990 -9.500 -52.349 1.00 0.00 H new ATOM 611 N PRO A 40 -33.553 -9.243 -50.873 1.00 0.00 N ATOM 612 CA PRO A 40 -34.686 -8.739 -51.656 1.00 0.00 C ATOM 613 C PRO A 40 -34.323 -8.429 -53.118 1.00 0.00 C ATOM 614 O PRO A 40 -35.217 -8.310 -53.960 1.00 0.00 O ATOM 615 CB PRO A 40 -35.180 -7.497 -50.907 1.00 0.00 C ATOM 616 CG PRO A 40 -33.920 -6.967 -50.230 1.00 0.00 C ATOM 617 CD PRO A 40 -33.136 -8.236 -49.902 1.00 0.00 C ATOM 0 HA PRO A 40 -35.465 -9.497 -51.738 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -35.610 -6.762 -51.588 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -35.952 -7.747 -50.179 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -33.357 -6.306 -50.889 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -34.156 -6.397 -49.332 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -32.063 -8.056 -49.966 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -33.344 -8.568 -48.885 1.00 0.00 H new