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

* HYDROLASE 22-SEP-98 1BWA *

B-factor analysis for ID 2402091216112057015

Overall B-factor prediction

Correlation= 0.641 for 198 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 1 0.0688 37.8402 30.3200
9 CA GLN 2 0.0403 27.5221 31.3800
18 CA VAL 3 0.0237 21.5318 28.1800
25 CA THR 4 0.0258 22.2664 24.7600
32 CA LEU 5 0.0156 18.5733 18.7500
40 CA TRP 6 0.0380 26.7060 17.8500
54 CA GLN 7 0.0433 28.6191 24.0000
63 CA ARG 8 0.0212 20.6096 21.8600
74 CA PRO 9 0.0152 18.4443 16.5300
81 CA LEU 10 0.0210 20.5483 13.6700
89 CA VAL 11 0.0205 20.3760 14.4900
96 CA THR 12 0.0248 21.9075 20.0500
103 CA ILE 13 0.0188 19.7575 20.0400
111 CA LYS 14 0.0272 22.7798 16.6700
120 CA ILE 15 0.0229 21.2211 20.2000
128 CA GLY 16 0.0427 28.3939 24.8900
132 CA GLY 17 0.1033 50.3333 21.4700
136 CA GLN 18 0.0472 30.0394 17.3500
145 CA LEU 19 0.0456 29.4469 14.3900
153 CA LYS 20 0.0274 22.8742 18.0400
162 CA GLU 21 0.0239 21.6000 19.2800
171 CA ALA 22 0.0142 18.0790 13.4800
176 CA LEU 23 0.0126 17.5190 14.8000
184 CA LEU 24 0.0097 16.4743 13.0100
192 CA ASP 25 0.0104 16.6989 14.6700
200 CA THR 26 0.0095 16.3861 14.3900
207 CA GLY 27 0.0134 17.7864 16.3700
211 CA ALA 28 0.0149 18.3204 16.0600
216 CA ASP 29 0.0217 20.7997 18.3100
224 CA ASP 30 0.0137 17.8899 18.6800
232 CA THR 31 0.0097 16.4629 11.4700
239 CA VAL 32 0.0101 16.5928 14.8100
246 CA LEU 33 0.0110 16.9267 19.0000
254 CA GLU 34 0.0203 20.2906 27.0600
263 CA GLU 35 0.0310 24.1514 32.0100
272 CA MET 36 0.0291 23.4728 35.7500
280 CA SER 37 0.0551 32.8773 38.9800
286 CA LEU 38 0.0366 26.1878 38.8200
294 CA PRO 39 0.1222 57.1647 43.3600
301 CA GLY 40 0.1593 70.6031 47.1300
305 CA ARG 41 0.0742 39.7946 50.6100
316 CA TRP 42 0.0414 27.9288 44.7800
330 CA LYS 43 0.0484 30.4628 43.3000
339 CA PRO 44 0.0483 30.4234 39.1700
346 CA LYS 45 0.0387 26.9540 37.7400
355 CA MET 46 0.0489 30.6423 32.5200
363 CA ILE 47 0.0399 27.3958 22.4600
371 CA GLY 48 0.0567 33.4670 20.3900
375 CA GLY 49 0.0557 33.0941 25.5800
379 CA ILE 50 0.0369 26.2886 31.2900
387 CA GLY 51 0.0426 28.3705 35.1700
391 CA GLY 52 0.0607 34.8950 30.5700
395 CA PHE 53 0.0575 33.7554 28.4200
406 CA ILE 54 0.0369 26.2914 26.3400
414 CA LYS 55 0.0407 27.6914 31.3000
423 CA VAL 56 0.0236 21.4960 26.2400
430 CA ARG 57 0.0225 21.0899 27.7600
441 CA GLN 58 0.0214 20.6883 25.1800
450 CA TYR 59 0.0210 20.5365 24.2900
462 CA ASP 60 0.0364 26.1170 27.5000
470 CA GLN 61 0.0503 31.1528 31.7000
479 CA ILE 62 0.0228 21.1840 27.2200
487 CA LEU 63 0.0274 22.8707 19.4700
495 CA ILE 64 0.0173 19.2217 15.6700
503 CA GLU 65 0.0227 21.1475 20.7200
512 CA ILE 66 0.0169 19.0542 26.1200
520 CA CYS 67 0.0274 22.8449 35.0300
526 CA GLY 68 0.0476 30.1791 39.1100
530 CA HIS 69 0.0291 23.4786 35.2600
540 CA LYS 70 0.0320 24.5417 27.6400
549 CA ALA 71 0.0220 20.9212 22.9200
554 CA ILE 72 0.0271 22.7382 23.6700
562 CA GLY 73 0.0224 21.0509 22.1600
566 CA THR 74 0.0171 19.1175 21.5600
573 CA VAL 75 0.0111 16.9714 20.4400
580 CA LEU 76 0.0113 17.0351 21.6100
588 CA VAL 77 0.0132 17.7193 23.6100
595 CA GLY 78 0.0193 19.9413 19.6500
599 CA PRO 79 0.0280 23.0717 24.6900
606 CA THR 80 0.0234 21.4141 24.4500
613 CA PRO 81 0.0427 28.4103 25.3300
620 CA PHE 82 0.0257 22.2596 22.7700
631 CA ASN 83 0.0142 18.0879 18.0000
639 CA VAL 84 0.0113 17.0374 15.7100
646 CA ILE 85 0.0083 15.9616 12.2700
654 CA GLY 86 0.0106 16.7894 9.5100
658 CA ARG 87 0.0124 17.4382 14.8800
669 CA ASN 88 0.0141 18.0611 17.7000
677 CA LEU 89 0.0119 17.2671 14.6700
685 CA LEU 90 0.0113 17.0290 14.2500
693 CA THR 91 0.0165 18.9107 16.8700
700 CA GLN 92 0.0205 20.3795 22.6100
709 CA ILE 93 0.0187 19.7122 20.7500
717 CA GLY 94 0.0208 20.4830 18.5400
721 CA CYS 95 0.0152 18.4304 23.2100
727 CA THR 96 0.0191 19.8645 22.8200
734 CA LEU 97 0.0141 18.0333 21.2700
742 CA ASN 98 0.0208 20.4558 25.6000
750 CA PHE 99 0.0243 21.7221 34.8900
761 CA PRO 1 0.0990 48.7566 32.7500
768 CA GLN 2 0.0419 28.1041 31.2700
777 CA VAL 3 0.0239 21.5775 25.4800
784 CA THR 4 0.0253 22.1166 20.4400
791 CA LEU 5 0.0147 18.2581 18.4100
799 CA TRP 6 0.0357 25.8694 16.8800
813 CA GLN 7 0.0387 26.9620 22.0300
822 CA ARG 8 0.0216 20.7638 21.8300
833 CA PRO 9 0.0152 18.4505 16.8000
840 CA LEU 10 0.0209 20.5254 17.0300
848 CA VAL 11 0.0200 20.1878 15.9100
855 CA THR 12 0.0260 22.3432 19.5300
862 CA ILE 13 0.0191 19.8404 14.9000
870 CA LYS 14 0.0268 22.6504 15.2200
879 CA ILE 15 0.0225 21.0859 18.1900
887 CA GLY 16 0.0395 27.2271 22.0300
891 CA GLY 17 0.0994 48.9204 20.5600
895 CA GLN 18 0.0449 29.1792 16.3000
904 CA LEU 19 0.0473 30.0616 15.1900
912 CA LYS 20 0.0272 22.7836 16.7800
921 CA GLU 21 0.0238 21.5491 14.5100
930 CA ALA 22 0.0139 17.9716 13.9100
935 CA LEU 23 0.0126 17.5057 13.3800
943 CA LEU 24 0.0101 16.6037 14.1700
951 CA ASP 25 0.0104 16.7175 13.2000
959 CA THR 26 0.0098 16.4745 12.7900
966 CA GLY 27 0.0134 17.7931 13.9200
970 CA ALA 28 0.0151 18.4255 14.6200
975 CA ASP 29 0.0223 21.0196 12.6800
983 CA ASP 30 0.0138 17.9507 17.9700
991 CA THR 31 0.0101 16.6012 17.5900
998 CA VAL 32 0.0102 16.6313 22.7900
1005 CA LEU 33 0.0112 16.9849 17.6300
1013 CA GLU 34 0.0191 19.8544 27.4200
1022 CA GLU 35 0.0297 23.6931 32.8600
1031 CA MET 36 0.0323 24.6297 31.9400
1039 CA SER 37 0.0682 37.6146 38.6800
1045 CA LEU 38 0.0350 25.6084 34.4600
1053 CA PRO 39 0.0949 47.2906 36.7500
1060 CA GLY 40 0.1614 71.3448 42.5000
1064 CA ARG 41 0.0960 47.6738 46.0900
1075 CA TRP 42 0.0423 28.2407 41.4700
1089 CA LYS 43 0.0470 29.9392 40.2700
1098 CA PRO 44 0.0490 30.6680 36.6100
1105 CA LYS 45 0.0368 26.2681 32.1400
1114 CA MET 46 0.0492 30.7620 32.8900
1122 CA ILE 47 0.0377 26.5910 27.2900
1130 CA GLY 48 0.0608 34.9347 25.6700
1134 CA GLY 49 0.0582 34.0006 29.9600
1138 CA ILE 50 0.0366 26.1795 34.1800
1146 CA GLY 51 0.0421 28.1804 31.6300
1150 CA GLY 52 0.0593 34.4135 30.6400
1154 CA PHE 53 0.0575 33.7669 30.4200
1165 CA ILE 54 0.0378 26.6260 26.0300
1173 CA LYS 55 0.0403 27.5200 32.5400
1182 CA VAL 56 0.0228 21.2114 28.2000
1189 CA ARG 57 0.0214 20.6895 30.2000
1200 CA GLN 58 0.0212 20.6109 29.4500
1209 CA TYR 59 0.0209 20.4912 29.3500
1221 CA ASP 60 0.0365 26.1534 32.9000
1229 CA GLN 61 0.0490 30.6600 36.2200
1238 CA ILE 62 0.0229 21.2458 24.9700
1246 CA LEU 63 0.0279 23.0598 19.2700
1254 CA ILE 64 0.0177 19.3662 18.2600
1262 CA GLU 65 0.0237 21.5318 24.2400
1271 CA ILE 66 0.0182 19.5416 31.4000
1279 CA CYS 67 0.0288 23.3815 42.3300
1285 CA GLY 68 0.0865 44.2521 44.3400
1289 CA HIS 69 0.0377 26.5733 37.8700
1299 CA LYS 70 0.0318 24.4713 26.7600
1308 CA ALA 71 0.0227 21.1644 22.0200
1313 CA ILE 72 0.0269 22.6625 19.9000
1321 CA GLY 73 0.0212 20.6050 17.9100
1325 CA THR 74 0.0175 19.2744 18.5800
1332 CA VAL 75 0.0112 17.0111 19.6400
1339 CA LEU 76 0.0113 17.0176 21.2600
1347 CA VAL 77 0.0132 17.7286 22.9300
1354 CA GLY 78 0.0193 19.9432 22.0100
1358 CA PRO 79 0.0268 22.6567 26.9800
1365 CA THR 80 0.0244 21.7872 25.2100
1372 CA PRO 81 0.0382 26.7754 26.0000
1379 CA PHE 82 0.0249 21.9392 23.2100
1390 CA ASN 83 0.0139 17.9910 14.8500
1398 CA VAL 84 0.0114 17.0796 14.9800
1405 CA ILE 85 0.0085 16.0348 12.7700
1413 CA GLY 86 0.0107 16.8312 9.4500
1417 CA ARG 87 0.0128 17.5622 13.8600
1428 CA ASN 88 0.0148 18.3065 18.1200
1436 CA LEU 89 0.0125 17.4761 16.1400
1444 CA LEU 90 0.0117 17.1753 17.3100
1452 CA THR 91 0.0174 19.2264 19.0100
1459 CA GLN 92 0.0226 21.1267 23.3700
1468 CA ILE 93 0.0203 20.2808 18.8100
1476 CA GLY 94 0.0219 20.8833 15.7200
1480 CA CYS 95 0.0159 18.7124 24.6100
1486 CA THR 96 0.0189 19.7738 21.8400
1493 CA LEU 97 0.0139 17.9817 22.8000
1501 CA ASN 98 0.0204 20.3257 21.8300
1509 CA PHE 99 0.0223 21.0191 25.4300

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.