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***  TOXIN (HEMOLYTIC POLYPEPTIDE) 04-OCT-90 2MLT  ***

B-factor analysis for ID 210723142520129552

Overall B-factor prediction

Correlation= 0.688 for 52 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   GLY      1      0.6144     51.2890     35.5700
     6 CA   ILE      2      0.1827     26.0173     27.5500
    14 CA   GLY      3      0.1777     25.7224     21.0500
    18 CA   ALA      4      0.1937     26.6583     21.8000
    23 CA   VAL      5      0.1390     23.4563     19.3400
    30 CA   LEU      6      0.0569     18.6460     17.5900
    38 CA   LYS      7      0.0872     20.4213     22.5500
    47 CA   VAL      8      0.0902     20.5999     20.5200
    54 CA   LEU      9      0.0601     18.8377     16.8300
    62 CA   THR     10      0.0690     19.3554     19.4100
    69 CA   THR     11      0.1232     22.5296     24.1400
    76 CA   GLY     12      0.1743     25.5200     24.1700
    80 CA   LEU     13      0.0774     19.8469     23.2400
    88 CA   PRO     14      0.0795     19.9724     17.5200
    95 CA   ALA     15      0.1147     22.0327     17.1000
   100 CA   LEU     16      0.0642     19.0738     18.2000
   108 CA   ILE     17      0.0400     17.6597     20.4100
   116 CA   SER     18      0.0546     18.5158     19.9800
   122 CA   TRP     19      0.0552     18.5473     15.7200
   136 CA   ILE     20      0.0366     17.4618     15.6700
   144 CA   LYS     21      0.0382     17.5507     19.8400
   153 CA   ARG     22      0.0888     20.5175     20.3800
   164 CA   LYS     23      0.1095     21.7307     22.6200
   173 CA   ARG     24      0.1228     22.5073     27.1100
   184 CA   GLN     25      0.2287     28.7081     37.5000
   193 CA   GLN     26      0.3357     34.9723     46.6600
   202 CA   GLY      1      0.6518     53.4823     31.2800
   206 CA   ILE      2      0.1762     25.6349     26.6100
   214 CA   GLY      3      0.1368     23.3278     20.8300
   218 CA   ALA      4      0.1937     26.6587     22.1900
   223 CA   VAL      5      0.1371     23.3446     20.4300
   230 CA   LEU      6      0.0569     18.6458     15.0300
   238 CA   LYS      7      0.0917     20.6880     20.3500
   247 CA   VAL      8      0.1070     21.5815     23.3800
   254 CA   LEU      9      0.0693     19.3764     20.2200
   262 CA   THR     10      0.0746     19.6874     23.8500
   269 CA   THR     11      0.1323     23.0620     26.4100
   276 CA   GLY     12      0.1599     24.6822     22.5300
   280 CA   LEU     13      0.0793     19.9582     23.6100
   288 CA   PRO     14      0.1029     21.3429     20.1500
   295 CA   ALA     15      0.1215     22.4296     22.2600
   300 CA   LEU     16      0.0607     18.8731     18.8600
   308 CA   ILE     17      0.0367     17.4671     14.8800
   316 CA   SER     18      0.0593     18.7911     17.7100
   322 CA   TRP     19      0.0631     19.0093     17.5300
   336 CA   ILE     20      0.0358     17.4136     14.0700
   344 CA   LYS     21      0.0409     17.7094     20.0400
   353 CA   ARG     22      0.0882     20.4817     25.5600
   364 CA   LYS     23      0.1091     21.7036     23.8500
   373 CA   ARG     24      0.1207     22.3861     28.0900
   384 CA   GLN     25      0.2190     28.1403     40.4000
   393 CA   GLN     26      0.3155     33.7921     45.2300

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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.