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B-factor analysis for ID EXAMPLE1

Overall B-factor prediction

Correlation= .280 for 99 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-SCALEDB-OBS
     2 CA   PRO      1       .2666     41.0872     34.8800
     9 CA   GLN      2       .3173     43.9636     35.1500
    18 CA   ILE      3       .1196     32.7589     27.0300
    26 CA   THR      4       .1870     36.5771     25.6300
    33 CA   LEU      5       .1154     32.5171     22.0600
    41 CA   TRP      6       .2462     39.9296     18.4600
    55 CA   GLN      7       .1592     35.0037     27.7900
    64 CA   ARG      8       .0939     31.2995     20.6900
    75 CA   PRO      9       .0374     28.1000     18.9100
    82 CA   LEU     10       .0356     27.9990     25.3600
    90 CA   VAL     11       .0265     27.4786     28.6000
    97 CA   THR     12       .0259     27.4487     36.6300
   104 CA   ILE     13       .0174     26.9671     34.3900
   112 CA   LYS     14       .0214     27.1901     42.4500
   121 CA   ILE     15       .0168     26.9288     43.0200
   129 CA   GLY     16       .0373     28.0921     45.7500
   133 CA   GLY     17       .1013     31.7224     48.6900
   137 CA   GLN     18       .0372     28.0862     47.7400
   146 CA   LEU     19       .0377     28.1126     43.4400
   154 CA   LYS     20       .0242     27.3486     40.0200
   163 CA   GLU     21       .0238     27.3278     33.7400
   172 CA   ALA     22       .0187     27.0393     26.7500
   177 CA   LEU     23       .0228     27.2716     20.2400
   185 CA   LEU     24       .0228     27.2703     20.8800
   193 CA   ASP     25       .0331     27.8562     21.2000
   201 CA   THR     26       .0490     28.7544     14.9700
   208 CA   GLY     27       .1016     31.7342      8.7600
   212 CA   ALA     28       .0369     28.0712     13.4600
   217 CA   ASP     29       .0488     28.7432     22.5400
   225 CA   ASP     30       .0222     27.2361     25.4400
   233 CA   THR     31       .0129     26.7085     19.7800
   240 CA   VAL     32       .0118     26.6464     15.1000
   247 CA   LEU     33       .0103     26.5607     32.7800
   255 CA   GLU     34       .0172     26.9538     36.5000
   264 CA   GLU     35       .0227     27.2666     33.4400
   273 CA   MET     36       .0219     27.2179     41.1300
   281 CA   SER     37       .0398     28.2343     48.0700
   287 CA   LEU     38       .0239     27.3312     43.4100
   295 CA   PRO     39       .1053     31.9478     48.5600
   302 CA   GLY     40       .1084     32.1241     48.6400
   306 CA   ARG     41       .0852     30.8051     50.8800
   317 CA   TRP     42       .0323     27.8088     37.6500
   331 CA   LYS     43       .0378     28.1196     40.6900
   340 CA   PRO     44       .0410     28.3001     45.3000
   347 CA   LYS     45       .0303     27.6965     41.0400
   356 CA   MET     46       .0543     29.0561     36.0400
   364 CA   ILE     47       .0523     28.9443     30.2200
   372 CA   GLY     48       .1538     34.6971     39.9900
   376 CA   GLY     49       .3375     45.1096     47.5700
   380 CA   ILE     50       .6244     61.3677     54.2400
   388 CA   GLY     51      1.1272     89.8627     52.4900
   392 CA   GLY     52       .4236     49.9897     43.7300
   396 CA   PHE     53       .1193     32.7429     40.9200
   407 CA   ILE     54       .0595     29.3510     33.4300
   415 CA   LYS     55       .0413     28.3167     30.6200
   424 CA   VAL     56       .0163     26.9032     27.7400
   431 CA   ARG     57       .0142     26.7814     26.8800
   442 CA   GLN     58       .0143     26.7902     26.0500
   451 CA   TYR     59       .0139     26.7648     29.1700
   463 CA   ASP     60       .0290     27.6251     27.7500
   471 CA   GLN     61       .0397     28.2277     26.6800
   480 CA   ILE     62       .0157     26.8682     28.3500
   488 CA   LEU     63       .0209     27.1615     31.0200
   496 CA   ILE     64       .0136     26.7512     31.9500
   504 CA   GLU     65       .0186     27.0338     35.7400
   513 CA   ILE     66       .0186     27.0329     35.2800
   521 CA   CYS     67       .0402     28.2566     44.4400
   527 CA   GLY     68       .0552     29.1077     45.4500
   531 CA   HIS     69       .0341     27.9094     40.2000
   541 CA   LYS     70       .0286     27.6007     40.4800
   550 CA   ALA     71       .0198     27.1026     37.0000
   555 CA   ILE     72       .0219     27.2223     28.6600
   563 CA   GLY     73       .0181     27.0034     22.0900
   567 CA   THR     74       .0147     26.8118     23.1100
   574 CA   VAL     75       .0097     26.5260     27.0300
   581 CA   LEU     76       .0091     26.4927     24.9300
   589 CA   VAL     77       .0087     26.4738     18.7600
   596 CA   GLY     78       .0129     26.7083     22.2400
   600 CA   PRO     79       .0336     27.8809     25.9700
   607 CA   THR     80       .0279     27.5591     31.2800
   614 CA   PRO     81       .1109     32.2615     28.8200
   621 CA   VAL     82       .0424     28.3830     28.8300
   628 CA   ASN     83       .0173     26.9603     28.9400
   636 CA   ILE     84       .0176     26.9736     20.9000
   644 CA   ILE     85       .0142     26.7825     17.9000
   652 CA   GLY     86       .0199     27.1091     18.8100
   656 CA   ARG     87       .0294     27.6429     22.1600
   667 CA   ASN     88       .0250     27.3948     20.9500
   675 CA   LEU     89       .0178     26.9891     16.6700
   683 CA   LEU     90       .0239     27.3324     19.5800
   691 CA   THR     91       .0411     28.3090     17.4500
   698 CA   GLN     92       .0362     28.0296     20.9700
   707 CA   ILE     93       .0351     27.9674     23.5800
   715 CA   GLY     94       .0921     31.1982     27.5000
   719 CA   CYS     95       .0782     30.4127     27.4400
   725 CA   THR     96       .2107     37.9220     24.8200
   732 CA   LEU     97       .1838     36.3933     24.2400
   740 CA   ASN     98       .3121     43.6697     28.6500
   748 CA   PHE     99      1.1499     91.1493     33.2000

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

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: October 18th, 2018.