Should you encounter any unexpected behaviour,
please let us know.

* HYDROLASE/HYDROLASE INHIBITOR 20-FEB-18 6CGP *

B-factor analysis for ID 2401041138063808977

Overall B-factor prediction

Correlation= 0.754 for 357 C-alpha atoms.

B-factors for all residues

Residue-by-residue B-factor prediction for CA atoms

B-factors are computed based on the first 100 normal modes (B-PREDICT) and are scaled to match the overall B-factors in the submitted model (B-SCALED). A high correlation with the observations is an indicator that the normal modes capture well the overall flexibility features of the model. Comparison of the observed (B-OBS, blue) and the computed (B-SCALED, red) B-factors for all C-alpha atoms is presented below. Differences between B-factors from normal mode analysis and from X-ray crystallographic data may for example indicate regions where the protein flexibility is modified due to external factors such as tight crystall-packing.

ATOM TYP RES RESID B-PREDICT B-SCALED B-OBS	B-SCALED	B-OBS
2 CA PRO 442 0.0474 58.8820 67.1700
9 CA ILE 443 0.0224 44.5771 54.0900
17 CA THR 444 0.0090 36.9711 43.9600
24 CA GLY 445 0.0088 36.8310 34.6700
28 CA LEU 446 0.0068 35.7318 33.9900
36 CA VAL 447 0.0065 35.5484 37.9000
43 CA TYR 448 0.0091 37.0077 45.6200
55 CA ASP 449 0.0091 37.0213 45.5900
63 CA GLN 450 0.0198 43.1135 52.2400
72 CA ARG 451 0.0155 40.6500 44.6200
83 CA MET 452 0.0070 35.8448 46.8800
91 CA MET 453 0.0089 36.9079 43.7400
99 CA LEU 454 0.0110 38.0861 43.6700
107 CA HIS 455 0.0072 35.9462 43.4400
117 CA HIS 456 0.0113 38.2985 45.4100
127 CA ASN 457 0.0137 39.6430 50.3700
135 CA MET 458 0.0294 48.5795 54.7700
143 CA TRP 459 0.0415 55.4806 50.6600
157 CA ASP 460 0.0469 58.5733 55.7600
165 CA SER 461 0.0510 60.8928 56.7300
171 CA HIS 462 0.0605 66.3548 63.3800
181 CA HIS 463 0.0257 46.4796 51.7700
191 CA PRO 464 0.0127 39.0947 49.8700
198 CA GLU 465 0.0084 36.6054 41.5300
207 CA LEU 466 0.0098 37.3993 44.3500
215 CA PRO 467 0.0089 36.9066 48.5600
222 CA GLN 468 0.0107 37.9567 44.4300
231 CA ARG 469 0.0069 35.7553 40.8000
242 CA ILE 470 0.0069 35.7792 42.3700
250 CA SER 471 0.0084 36.6215 42.0600
256 CA ARG 472 0.0095 37.2584 42.0200
267 CA ILE 473 0.0071 35.8796 44.9800
275 CA PHE 474 0.0089 36.9236 45.3500
286 CA SER 475 0.0123 38.8425 52.6900
292 CA ARG 476 0.0131 39.2827 50.2400
303 CA HIS 477 0.0103 37.6965 50.4500
313 CA GLU 478 0.0217 44.1962 53.4500
318 CA GLU 479 0.0309 49.4469 58.1600
327 CA LEU 480 0.0270 47.2059 53.1500
335 CA ARG 481 0.0315 49.8142 50.6300
346 CA LEU 482 0.0138 39.6907 42.0400
354 CA LEU 483 0.0141 39.8855 46.0000
362 CA SER 484 0.0286 48.1535 47.9300
368 CA ARG 485 0.0240 45.5162 43.8200
379 CA CYS 486 0.0138 39.6915 43.4600
385 CA HIS 487 0.0145 40.1069 40.8000
395 CA ARG 488 0.0111 38.1692 44.4900
406 CA ILE 489 0.0105 37.8184 40.9000
414 CA PRO 490 0.0134 39.4959 41.4700
421 CA ALA 491 0.0098 37.3943 37.2000
426 CA ARG 492 0.0103 37.6964 38.9800
437 CA LEU 493 0.0103 37.7001 34.5800
445 CA ALA 494 0.0116 38.4262 36.7700
450 CA THR 495 0.0203 43.4183 43.4000
457 CA GLU 496 0.0205 43.4968 41.1500
466 CA GLU 497 0.0335 50.9116 50.8200
472 CA GLU 498 0.0120 38.6868 40.9600
481 CA LEU 499 0.0100 37.5435 40.9800
489 CA ALA 500 0.0159 40.8974 44.8900
494 CA LEU 501 0.0129 39.1959 40.5600
502 CA CYS 502 0.0100 37.5386 40.5200
508 CA HIS 503 0.0104 37.7819 45.4500
518 CA SER 504 0.0238 45.4261 51.9200
524 CA SER 505 0.0383 53.6871 54.3000
530 CA LYS 506 0.0321 50.1500 44.4000
535 CA HIS 507 0.0156 40.7115 47.2700
545 CA ILE 508 0.0132 39.3430 43.5100
553 CA SER 509 0.0215 44.0772 46.1100
559 CA ILE 510 0.0172 41.6466 42.2000
566 CA ILE 511 0.0108 37.9730 43.0900
574 CA LYS 512 0.0165 41.2661 45.3500
583 CA SER 513 0.0225 44.6818 49.8300
589 CA SER 514 0.0145 40.1068 47.1400
595 CA GLU 515 0.0170 41.5114 51.9000
604 CA HIS 516 0.0422 55.9041 56.5500
614 CA MET 517 0.0325 50.3812 49.0900
622 CA LYS 518 0.0573 64.4872 49.7600
627 CA PRO 519 0.0489 59.7054 45.5500
634 CA ARG 520 0.0596 65.8065 52.0900
639 CA ASP 521 0.0423 55.9665 57.6500
647 CA LEU 522 0.0207 43.6203 52.9300
655 CA ASN 523 0.0288 48.2741 54.6500
663 CA ARG 524 0.0369 52.8907 57.3100
671 CA LEU 525 0.0228 44.8198 55.7600
679 CA GLY 526 0.0214 44.0426 46.0200
683 CA ASP 527 0.0375 53.2357 46.1200
691 CA GLU 528 0.0297 48.7870 43.3000
700 CA TYR 529 0.0205 43.5349 42.1300
712 CA ASN 530 0.0259 46.6160 40.5800
720 CA SER 531 0.0214 44.0049 42.5200
726 CA ILE 532 0.0095 37.2241 37.3700
734 CA PHE 533 0.0083 36.5753 39.7600
745 CA ILE 534 0.0088 36.8284 39.3400
753 CA SER 535 0.0096 37.2974 41.2300
759 CA ASN 536 0.0138 39.6808 48.0500
767 CA GLU 537 0.0115 38.3823 45.0100
776 CA SER 538 0.0071 35.8958 38.7900
782 CA TYR 539 0.0069 35.7645 38.0800
794 CA THR 540 0.0084 36.6006 35.0600
801 CA CYS 541 0.0070 35.7945 40.0600
807 CA ALA 542 0.0060 35.2548 40.0100
812 CA LEU 543 0.0068 35.7209 38.2700
820 CA LEU 544 0.0070 35.8012 32.5400
828 CA ALA 545 0.0059 35.2157 36.6700
833 CA ALA 546 0.0060 35.2636 36.1600
838 CA GLY 547 0.0065 35.5503 34.6200
842 CA SER 548 0.0056 35.0256 32.2700
848 CA CYS 549 0.0054 34.8942 34.9500
854 CA PHE 550 0.0067 35.6697 37.2400
865 CA ASN 551 0.0083 36.5368 34.5400
873 CA SER 552 0.0065 35.5366 34.3800
879 CA ALA 553 0.0072 35.9281 33.0200
884 CA GLN 554 0.0112 38.2022 38.1500
893 CA ALA 555 0.0125 38.9703 38.6300
898 CA ILE 556 0.0094 37.2015 41.0200
906 CA LEU 557 0.0131 39.2846 44.3100
914 CA THR 558 0.0400 54.6336 46.3400
921 CA GLY 559 0.0411 55.2621 38.0900
925 CA GLN 560 0.0284 48.0114 36.8800
930 CA VAL 561 0.0150 40.3799 41.5200
937 CA ARG 562 0.0129 39.1656 35.7200
948 CA ASN 563 0.0086 36.7371 31.5900
956 CA ALA 564 0.0053 34.8380 33.2200
961 CA VAL 565 0.0049 34.6217 32.5100
968 CA ALA 566 0.0044 34.3247 27.4800
973 CA ILE 567 0.0046 34.4780 33.1400
981 CA VAL 568 0.0041 34.1837 27.2700
988 CA ARG 569 0.0043 34.2860 37.0300
999 CA PRO 570 0.0036 33.8736 33.7400
1006 CA PRO 571 0.0040 34.1214 31.9000
1013 CA GLY 572 0.0040 34.1034 26.5100
1017 CA HIS 573 0.0036 33.8820 32.0400
1027 CA HIS 574 0.0048 34.5503 34.4800
1037 CA ALA 575 0.0052 34.8225 32.5400
1042 CA GLU 576 0.0081 36.4277 41.8100
1051 CA LYS 577 0.0117 38.5156 43.2700
1058 CA ASP 578 0.0197 43.0429 49.6700
1066 CA THR 579 0.0125 38.9849 44.1800
1073 CA ALA 580 0.0086 36.7218 35.0400
1078 CA CYS 581 0.0083 36.5673 30.6800
1084 CA GLY 582 0.0076 36.1519 38.5000
1088 CA PHE 583 0.0057 35.1057 28.8200
1099 CA CYS 584 0.0049 34.6401 30.4300
1105 CA PHE 585 0.0046 34.4617 30.7400
1116 CA PHE 586 0.0040 34.1144 37.8400
1127 CA ASN 587 0.0042 34.2487 32.9600
1135 CA THR 588 0.0035 33.8320 28.2900
1142 CA ALA 589 0.0038 34.0106 33.9400
1147 CA ALA 590 0.0054 34.9130 33.3900
1152 CA LEU 591 0.0050 34.6991 34.8600
1160 CA THR 592 0.0048 34.5924 31.4800
1167 CA ALA 593 0.0053 34.8707 35.2500
1172 CA ARG 594 0.0066 35.6199 37.8200
1183 CA TYR 595 0.0069 35.7401 34.6700
1195 CA ALA 596 0.0091 37.0302 41.6900
1200 CA GLN 597 0.0104 37.7545 45.8100
1209 CA SER 598 0.0174 41.7395 47.3200
1215 CA ILE 599 0.0199 43.1764 44.3000
1223 CA THR 600 0.0293 48.5521 49.6700
1230 CA ARG 601 0.0274 47.4731 51.1700
1241 CA GLU 602 0.0357 52.1821 54.2500
1250 CA SER 603 0.0289 48.3241 53.2700
1256 CA LEU 604 0.0123 38.8194 50.3300
1264 CA ARG 605 0.0105 37.8214 45.5000
1275 CA VAL 606 0.0052 34.8000 40.7900
1282 CA LEU 607 0.0046 34.4713 34.0900
1290 CA ILE 608 0.0030 33.5425 25.3600
1298 CA VAL 609 0.0030 33.5297 24.8900
1305 CA ASP 610 0.0028 33.4324 24.1600
1313 CA TRP 611 0.0027 33.3687 24.1400
1327 CA ASP 612 0.0036 33.8870 29.0800
1335 CA VAL 613 0.0039 34.0557 30.7600
1342 CA HIS 614 0.0045 34.4033 29.9100
1352 CA HIS 615 0.0041 34.1786 26.1300
1362 CA GLY 616 0.0045 34.4202 28.9600
1366 CA ASN 617 0.0051 34.7266 33.3600
1374 CA GLY 618 0.0055 34.9475 33.2100
1378 CA THR 619 0.0048 34.5780 30.8900
1385 CA GLN 620 0.0061 35.3146 32.1200
1394 CA HIS 621 0.0081 36.4292 38.1000
1404 CA ILE 622 0.0064 35.4988 32.2100
1412 CA PHE 623 0.0062 35.3620 38.8500
1423 CA GLU 624 0.0111 38.1417 45.6300
1432 CA GLU 625 0.0184 42.3124 52.8300
1441 CA ASP 626 0.0121 38.7059 47.4900
1449 CA ASP 627 0.0126 39.0384 48.4200
1457 CA SER 628 0.0089 36.9285 43.3900
1463 CA VAL 629 0.0064 35.4817 40.9100
1470 CA LEU 630 0.0045 34.3729 33.7900
1478 CA TYR 631 0.0035 33.8416 28.5600
1490 CA ILE 632 0.0033 33.6928 26.2500
1498 CA SER 633 0.0034 33.7416 25.9200
1504 CA LEU 634 0.0035 33.8053 26.3800
1512 CA HIS 635 0.0040 34.1092 28.1000
1522 CA ARG 636 0.0066 35.5710 31.7900
1533 CA TYR 637 0.0075 36.1035 37.5600
1545 CA GLU 638 0.0149 40.3286 43.1000
1554 CA ASP 639 0.0225 44.6366 43.8600
1560 CA GLY 640 0.0210 43.7952 40.9500
1564 CA ALA 641 0.0252 46.2065 43.9900
1569 CA PHE 642 0.0111 38.1329 40.5900
1580 CA PHE 643 0.0108 37.9624 40.0800
1591 CA PRO 644 0.0136 39.6084 36.0400
1598 CA ASN 645 0.0201 43.2950 39.7500
1606 CA SER 646 0.0231 45.0044 33.5300
1612 CA GLU 647 0.0192 42.7784 45.0900
1621 CA ASP 648 0.0106 37.8541 44.3400
1629 CA ALA 649 0.0073 35.9771 39.1600
1634 CA ASN 650 0.0094 37.1779 44.2000
1642 CA TYR 651 0.0086 36.7048 38.8400
1654 CA ASP 652 0.0137 39.6323 43.1300
1662 CA LYS 653 0.0112 38.1907 40.9200
1671 CA VAL 654 0.0111 38.1329 38.6000
1678 CA GLY 655 0.0123 38.8690 42.7600
1682 CA LEU 656 0.0272 47.3147 53.1800
1690 CA GLY 657 0.0397 54.4510 52.4800
1694 CA LYS 658 0.0367 52.7612 46.6600
1699 CA GLY 659 0.0156 40.7488 49.4900
1703 CA ARG 660 0.0158 40.8450 46.9800
1714 CA GLY 661 0.0119 38.6182 42.7500
1718 CA TYR 662 0.0066 35.5646 45.2600
1730 CA ASN 663 0.0059 35.1736 36.3700
1738 CA VAL 664 0.0044 34.3262 30.4900
1745 CA ASN 665 0.0046 34.4585 30.3400
1753 CA ILE 666 0.0047 34.4987 30.0000
1761 CA PRO 667 0.0057 35.0536 27.4200
1768 CA TRP 668 0.0068 35.7199 34.4700
1782 CA ASN 669 0.0104 37.7557 42.7000
1790 CA GLY 670 0.0178 41.9718 40.1600
1794 CA GLY 671 0.0186 42.4345 51.9700
1798 CA LYS 672 0.0132 39.3809 48.2400
1805 CA MET 673 0.0094 37.1700 34.2600
1813 CA GLY 674 0.0084 36.6298 42.1100
1817 CA ASP 675 0.0086 36.7216 37.4500
1825 CA PRO 676 0.0124 38.8779 42.6700
1832 CA GLU 677 0.0094 37.1674 35.2000
1841 CA TYR 678 0.0052 34.8202 27.9500
1853 CA MET 679 0.0071 35.8534 26.2800
1861 CA ALA 680 0.0098 37.4236 25.7100
1866 CA ALA 681 0.0075 36.1316 28.0300
1871 CA PHE 682 0.0072 35.9534 23.7400
1882 CA HIS 683 0.0113 38.2449 27.0900
1892 CA HIS 684 0.0120 38.6800 30.1800
1902 CA LEU 685 0.0088 36.8269 24.8400
1910 CA VAL 686 0.0070 35.7973 22.3200
1917 CA MET 687 0.0080 36.3750 23.6000
1925 CA PRO 688 0.0107 37.9151 25.2000
1932 CA ILE 689 0.0085 36.6672 26.2200
1940 CA ALA 690 0.0088 36.8207 25.3200
1945 CA ARG 691 0.0120 38.6838 30.3600
1956 CA GLU 692 0.0134 39.4483 33.6300
1965 CA PHE 693 0.0092 37.0700 37.4700
1976 CA ALA 694 0.0115 38.4099 35.9400
1981 CA PRO 695 0.0089 36.9290 39.5300
1988 CA GLU 696 0.0096 37.3074 43.3600
1997 CA LEU 697 0.0071 35.8952 34.6600
2005 CA VAL 698 0.0042 34.2372 34.3100
2012 CA LEU 699 0.0039 34.0259 26.4200
2020 CA VAL 700 0.0029 33.4817 23.2200
2027 CA SER 701 0.0029 33.4843 26.3200
2033 CA ALA 702 0.0033 33.7050 26.7500
2038 CA GLY 703 0.0034 33.7797 30.8700
2042 CA PHE 704 0.0040 34.1317 31.7400
2053 CA ASP 705 0.0047 34.5082 38.1100
2061 CA ALA 706 0.0057 35.0674 36.1300
2066 CA ALA 707 0.0065 35.5630 40.0600
2071 CA ARG 708 0.0120 38.6893 48.1000
2082 CA GLY 709 0.0147 40.2037 53.9300
2086 CA ASP 710 0.0115 38.3981 46.9100
2094 CA PRO 711 0.0208 43.6970 50.9500
2101 CA LEU 712 0.0122 38.7816 49.9500
2109 CA GLY 713 0.0078 36.2779 41.6500
2113 CA GLY 714 0.0103 37.6815 39.9400
2117 CA PHE 715 0.0083 36.5617 39.5600
2128 CA GLN 716 0.0112 38.2071 42.9700
2137 CA VAL 717 0.0083 36.5632 41.0800
2144 CA THR 718 0.0100 37.5044 42.3300
2151 CA PRO 719 0.0088 36.8590 44.7900
2158 CA GLU 720 0.0117 38.4911 44.4600
2167 CA GLY 721 0.0085 36.6750 37.5700
2171 CA TYR 722 0.0051 34.7087 33.7200
2183 CA ALA 723 0.0064 35.4619 34.1900
2188 CA HIS 724 0.0083 36.5338 32.9800
2198 CA LEU 725 0.0067 35.6620 26.1000
2206 CA THR 726 0.0063 35.4339 25.0700
2213 CA HIS 727 0.0087 36.8154 32.1500
2223 CA GLN 728 0.0074 36.0551 25.3500
2232 CA LEU 729 0.0076 36.1449 28.0600
2240 CA MET 730 0.0096 37.3087 29.0300
2248 CA SER 731 0.0137 39.6463 30.5400
2254 CA LEU 732 0.0098 37.3974 32.3800
2262 CA ALA 733 0.0096 37.3028 38.1900
2267 CA ALA 734 0.0207 43.6559 36.2300
2272 CA GLY 735 0.0122 38.7930 35.8900
2276 CA ARG 736 0.0075 36.0795 33.1800
2287 CA VAL 737 0.0061 35.2918 33.2900
2294 CA LEU 738 0.0036 33.8794 26.4800
2302 CA ILE 739 0.0035 33.8348 28.1900
2310 CA ILE 740 0.0030 33.5535 26.1300
2318 CA LEU 741 0.0030 33.5361 29.4600
2326 CA GLU 742 0.0034 33.7399 32.5000
2335 CA GLY 743 0.0036 33.8810 35.2000
2339 CA GLY 744 0.0063 35.4209 42.3800
2343 CA TYR 745 0.0073 35.9749 43.7200
2355 CA ASN 746 0.0110 38.0759 38.9900
2363 CA LEU 747 0.0105 37.7936 48.6600
2371 CA THR 748 0.0144 40.0309 48.1800
2378 CA SER 749 0.0100 37.5579 43.5200
2384 CA ILE 750 0.0067 35.6592 39.8400
2392 CA SER 751 0.0072 35.9249 45.7600
2398 CA GLU 752 0.0084 36.6262 43.3300
2407 CA SER 753 0.0068 35.6903 41.3100
2413 CA MET 754 0.0054 34.9036 36.2700
2421 CA SER 755 0.0064 35.4808 42.7900
2427 CA MET 756 0.0063 35.4269 44.1400
2435 CA CYS 757 0.0058 35.1540 34.8800
2441 CA THR 758 0.0073 36.0124 39.3600
2448 CA SER 759 0.0091 37.0070 40.1600
2454 CA MET 760 0.0076 36.1652 35.6600
2462 CA LEU 761 0.0080 36.3971 36.6500
2470 CA LEU 762 0.0137 39.6329 36.8900
2478 CA GLY 763 0.0230 44.9578 36.7500
2482 CA ASP 764 0.0318 49.9528 43.7600
2490 CA SER 765 0.0460 58.0582 52.1900
2496 CA PRO 766 0.0235 45.2384 54.5100
2503 CA PRO 767 0.0304 49.1506 57.1300
2510 CA SER 768 0.0766 75.5238 67.1600
2516 CA LEU 769 0.0378 53.3992 66.3800
2524 CA ASP 770 0.1158 97.8844 87.1400
2529 CA HIS 771 0.1716 129.6603 94.9800
2534 CA LEU 772 0.0646 68.6841 85.5300
2542 CA THR 773 0.1483 116.3777 85.5100
2547 CA PRO 774 0.0868 81.3318 70.1700
2554 CA LEU 775 0.0314 49.7454 54.0100
2562 CA LYS 776 0.0273 47.3950 51.0300
2569 CA THR 777 0.0454 57.7147 44.0100
2576 CA SER 778 0.0207 43.6413 44.6700
2582 CA ALA 779 0.0133 39.4181 40.0400
2587 CA THR 780 0.0233 45.1107 33.3500
2594 CA VAL 781 0.0264 46.8804 37.8100
2601 CA SER 782 0.0112 38.2092 32.1900
2607 CA ILE 783 0.0109 38.0729 28.6700
2615 CA ASN 784 0.0205 43.5085 36.9200
2623 CA ASN 785 0.0164 41.1941 39.4100
2631 CA VAL 786 0.0098 37.4143 35.8500
2638 CA LEU 787 0.0120 38.6585 34.4400
2646 CA ARG 788 0.0241 45.5644 38.7200
2657 CA ALA 789 0.0173 41.6826 35.5900
2662 CA HIS 790 0.0119 38.5958 37.8600
2672 CA ALA 791 0.0185 42.3918 43.4300
2677 CA PRO 792 0.0255 46.3530 45.2600
2684 CA PHE 793 0.0198 43.1113 42.2300
2695 CA TRP 794 0.0175 41.8272 42.7400
2709 CA SER 795 0.0347 51.6141 41.4100
2715 CA SER 796 0.0264 46.8745 45.0900
2721 CA LEU 797 0.0227 44.7925 38.9000
2729 CA ARG 798 0.0866 81.2417 44.9000

If you find results from this site helpful for your research, please cite one of our papers:

K. Suhre & Y.H. Sanejouand, ElNemo: a normal mode web-server for protein movement analysis and the generation of templates for molecular replacement. Nucleic Acids Research, 32, W610-W614, 2004.
K. Suhre & Y.H. Sanejouand, On the potential of normal mode analysis for solving difficult molecular replacement problems. Acta Cryst. D vol.60, p796-799, 2004 © International Union of Crystallography.

elNémo is maintained by Yves-Henri Sanejouand.
It was developed by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: April 25th, 2023.

Should you encounter any unexpected behaviour, please let us know.