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

* HYDROLASE 05-OCT-06 2IN0 *

B-factor analysis for ID 2404121709353850601

Overall B-factor prediction

Correlation= 0.644 for 139 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 CYS 1 0.0101 19.6334 17.8800
8 CA LEU 2 0.0065 19.0577 18.7600
16 CA ALA 3 0.0082 19.3241 20.9700
21 CA GLU 4 0.0117 19.8807 21.5000
30 CA GLY 5 0.0169 20.7081 19.3100
34 CA THR 6 0.0109 19.7542 18.7700
41 CA ARG 7 0.0141 20.2635 19.9200
52 CA ILE 8 0.0096 19.5480 20.2400
60 CA PHE 9 0.0142 20.2889 19.7300
71 CA ASP 10 0.0145 20.3362 18.5000
79 CA PRO 11 0.0224 21.5932 18.1800
86 CA VAL 12 0.0493 25.8839 20.8900
93 CA THR 13 0.0558 26.9279 24.6300
100 CA GLY 14 0.0507 26.1047 27.3700
104 CA THR 15 0.0437 24.9994 24.4000
111 CA THR 16 0.0265 22.2448 20.8700
118 CA HIS 17 0.0159 20.5581 23.0300
128 CA ARG 18 0.0159 20.5463 22.2200
139 CA ILE 19 0.0092 19.4762 20.0400
147 CA GLU 20 0.0130 20.0933 21.0100
156 CA ASP 21 0.0190 21.0431 22.0600
164 CA VAL 22 0.0112 19.8070 21.4700
171 CA VAL 23 0.0121 19.9411 20.6000
178 CA ASP 24 0.0276 22.4139 22.4900
186 CA GLY 25 0.0364 23.8275 24.6000
190 CA ARG 26 0.0263 22.2111 25.4000
201 CA LYS 27 0.0215 21.4530 22.7400
210 CA PRO 28 0.0244 21.9114 20.3000
217 CA ILE 29 0.0135 20.1747 20.2500
225 CA HIS 30 0.0134 20.1470 16.6800
235 CA VAL 31 0.0086 19.3937 16.1200
242 CA VAL 32 0.0087 19.4089 17.0500
249 CA ALA 33 0.0100 19.6093 20.3600
254 CA ALA 34 0.0127 20.0405 21.6100
259 CA ALA 35 0.0322 23.1560 28.9800
264 CA LYS 36 0.0964 33.4147 40.1200
273 CA ASP 37 0.1581 43.2623 43.4100
281 CA GLY 38 0.0616 27.8563 40.2900
285 CA THR 39 0.0640 28.2380 30.8700
292 CA LEU 40 0.0203 21.2485 21.6600
300 CA HIS 41 0.0254 22.0691 21.9600
310 CA ALA 42 0.0161 20.5773 18.5900
315 CA ARG 43 0.0147 20.3589 18.7200
326 CA PRO 44 0.0162 20.6082 18.1500
333 CA VAL 45 0.0126 20.0204 20.1700
340 CA VAL 46 0.0239 21.8315 22.6800
347 CA SER 47 0.0201 21.2280 25.4500
353 CA TRP 48 0.0149 20.4005 24.4800
367 CA PHE 49 0.0169 20.7075 25.4400
378 CA ASP 50 0.0183 20.9392 24.8800
386 CA GLN 51 0.0203 21.2624 26.6900
395 CA GLY 52 0.0261 22.1802 28.6600
399 CA THR 53 0.0335 23.3675 31.5300
406 CA ARG 54 0.0231 21.6975 28.9300
417 CA ASP 55 0.0217 21.4727 24.3200
425 CA VAL 56 0.0121 19.9378 20.6900
432 CA ILE 57 0.0119 19.9072 18.1200
440 CA GLY 58 0.0128 20.0587 16.2500
444 CA LEU 59 0.0096 19.5449 15.8600
452 CA ARG 60 0.0162 20.5970 16.7400
463 CA ILE 61 0.0162 20.5940 21.5100
471 CA ALA 62 0.0443 25.0816 24.5000
476 CA GLY 63 0.2384 56.0845 27.2600
480 CA GLY 64 0.0904 32.4547 25.6000
484 CA ALA 65 0.0346 23.5444 23.0000
489 CA ILE 66 0.0164 20.6248 22.1500
497 CA LEU 67 0.0090 19.4426 19.7700
505 CA TRP 68 0.0101 19.6273 18.1500
519 CA ALA 69 0.0082 19.3285 16.7500
524 CA THR 70 0.0111 19.7901 19.1300
531 CA PRO 71 0.0190 21.0469 20.5200
538 CA ASP 72 0.0256 22.1077 20.2000
546 CA HIS 73 0.0125 20.0073 18.9700
556 CA LYS 74 0.0123 19.9745 20.0200
565 CA VAL 75 0.0087 19.4103 17.2400
572 CA LEU 76 0.0111 19.7801 17.6400
580 CA THR 77 0.0136 20.1801 20.0200
587 CA GLU 78 0.0257 22.1235 21.2300
596 CA TYR 79 0.0505 26.0797 25.4000
608 CA GLY 80 0.0318 23.0896 25.2100
612 CA TRP 81 0.0158 20.5433 24.9100
626 CA ARG 82 0.0187 21.0009 23.8800
637 CA ALA 83 0.0177 20.8416 20.2600
642 CA ALA 84 0.0131 20.1120 18.3900
647 CA GLY 85 0.0252 22.0386 18.6200
651 CA GLU 86 0.0336 23.3770 22.1800
660 CA LEU 87 0.0159 20.5477 22.0000
668 CA ARG 88 0.0281 22.5071 20.8300
679 CA LYS 89 0.0294 22.7096 19.8700
688 CA GLY 90 0.0339 23.4214 19.4100
692 CA ASP 91 0.0197 21.1640 20.4500
700 CA ARG 92 0.0162 20.6051 19.5100
711 CA VAL 93 0.0097 19.5642 16.8300
718 CA ALA 94 0.0118 19.8906 19.1500
723 CA VAL 95 0.0141 20.2677 21.4100
730 CA ARG 96 0.0170 20.7236 21.3300
741 CA ASP 97 0.0389 24.2287 26.6500
749 CA VAL 98 0.0691 29.0440 34.1800
756 CA GLU 99 0.1588 43.3716 37.2500
765 CA THR 100 0.1165 36.6263 30.7600
772 CA GLY 101 0.0471 25.5334 26.5600
776 CA GLU 102 0.0549 26.7775 28.7000
785 CA LEU 404 0.0222 21.5588 28.6400
793 CA ARG 405 0.0291 22.6687 26.0600
804 CA TYR 406 0.0188 21.0126 21.2800
816 CA SER 407 0.0205 21.2903 20.8900
822 CA VAL 408 0.0184 20.9480 20.0800
829 CA ILE 409 0.0147 20.3611 18.0500
837 CA ARG 410 0.0265 22.2518 21.3300
848 CA GLU 411 0.0256 22.1042 21.3400
857 CA VAL 412 0.0182 20.9195 18.8200
864 CA LEU 413 0.0271 22.3363 19.8100
872 CA PRO 414 0.0786 30.5634 21.7900
879 CA THR 415 0.0356 23.6975 20.8500
886 CA ARG 416 0.0277 22.4332 23.9500
897 CA ARG 417 0.0378 24.0548 26.5500
908 CA ALA 418 0.0209 21.3584 25.2000
913 CA ARG 419 0.0166 20.6579 23.7300
924 CA THR 420 0.0101 19.6202 21.8100
931 CA PHE 421 0.0085 19.3677 24.0800
942 CA ASP 422 0.0109 19.7545 25.7400
950 CA LEU 423 0.0087 19.3992 24.8100
958 CA GLU 424 0.0149 20.3895 23.0400
967 CA VAL 425 0.0100 19.6155 19.9600
974 CA GLU 426 0.0207 21.3213 20.2100
983 CA GLU 427 0.0370 23.9160 21.3400
992 CA LEU 428 0.0171 20.7462 19.3800
1000 CA HIS 429 0.0137 20.2007 20.5600
1010 CA THR 430 0.0086 19.3879 17.0400
1017 CA LEU 431 0.0064 19.0371 16.4900
1025 CA VAL 432 0.0067 19.0901 16.7700
1032 CA ALA 433 0.0085 19.3641 16.4700
1037 CA GLU 434 0.0139 20.2390 16.5100
1046 CA GLY 435 0.0117 19.8814 16.7100
1050 CA VAL 436 0.0079 19.2738 15.5400
1057 CA VAL 437 0.0078 19.2572 17.3700
1064 CA VAL 438 0.0077 19.2492 19.0700
1071 CA HIS 439 0.0109 19.7558 26.7300
1081 CA ASN 440 0.0109 19.7613 27.6700

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.