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

* HYDROLASE 19-MAY-97 1AKI *

B-factor analysis for ID 2403061344231916285

Overall B-factor prediction

Correlation= 0.647 for 129 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 LYS 1 0.0284 17.1771 21.1200
11 CA VAL 2 0.0256 16.9650 18.1000
18 CA PHE 3 0.0147 16.1187 17.4300
29 CA GLY 4 0.0271 17.0784 16.3400
33 CA ARG 5 0.0163 16.2408 15.9100
44 CA CYS 6 0.0191 16.4622 14.6200
50 CA GLU 7 0.0215 16.6438 13.8300
59 CA LEU 8 0.0106 15.7980 12.7200
67 CA ALA 9 0.0109 15.8247 13.2500
72 CA ALA 10 0.0193 16.4719 16.5800
77 CA ALA 11 0.0154 16.1727 15.2300
82 CA MET 12 0.0098 15.7387 13.6900
90 CA LYS 13 0.0168 16.2773 14.5800
99 CA ARG 14 0.0410 18.1532 17.6600
110 CA HIS 15 0.0198 16.5105 15.9900
120 CA GLY 16 0.0209 16.6003 18.7100
124 CA LEU 17 0.0107 15.8085 15.3800
132 CA ASP 18 0.0173 16.3180 16.2500
140 CA ASN 19 0.0238 16.8242 17.1900
148 CA TYR 20 0.0159 16.2107 15.5400
160 CA ARG 21 0.0266 17.0413 15.6800
171 CA GLY 22 0.0439 18.3791 17.7200
175 CA TYR 23 0.0139 16.0560 15.4200
187 CA SER 24 0.0158 16.2057 16.8900
193 CA LEU 25 0.0086 15.6450 13.1600
201 CA GLY 26 0.0092 15.6940 13.8800
205 CA ASN 27 0.0078 15.5879 14.7400
213 CA TRP 28 0.0060 15.4489 16.4900
227 CA VAL 29 0.0063 15.4711 14.1500
234 CA CYS 30 0.0078 15.5879 15.5900
240 CA ALA 31 0.0070 15.5259 15.8200
245 CA ALA 32 0.0083 15.6213 13.0800
250 CA LYS 33 0.0114 15.8632 16.1600
259 CA PHE 34 0.0166 16.2644 17.5100
270 CA GLU 35 0.0109 15.8266 15.4500
279 CA SER 36 0.0129 15.9831 17.7900
285 CA ASN 37 0.0192 16.4665 20.8500
293 CA PHE 38 0.0122 15.9276 14.7500
304 CA ASN 39 0.0152 16.1556 16.7700
312 CA THR 40 0.0133 16.0134 16.0800
319 CA GLN 41 0.0207 16.5833 16.6700
328 CA ALA 42 0.0163 16.2407 17.4200
333 CA THR 43 0.0278 17.1287 17.7300
340 CA ASN 44 0.0428 18.2891 19.5100
348 CA ARG 45 0.0523 19.0288 18.3700
359 CA ASN 46 0.0643 19.9546 20.1000
367 CA THR 47 0.1980 30.2943 19.1200
374 CA ASP 48 0.0851 21.5601 17.3300
382 CA GLY 49 0.0519 18.9975 17.2700
386 CA SER 50 0.0232 16.7752 14.2800
392 CA THR 51 0.0151 16.1521 13.8200
399 CA ASP 52 0.0129 15.9806 13.4300
407 CA TYR 53 0.0098 15.7434 13.6100
419 CA GLY 54 0.0107 15.8109 15.6700
423 CA ILE 55 0.0087 15.6579 14.0100
431 CA LEU 56 0.0078 15.5840 14.9600
439 CA GLN 57 0.0110 15.8337 11.5500
448 CA ILE 58 0.0079 15.5898 16.0900
456 CA ASN 59 0.0117 15.8860 10.6000
464 CA SER 60 0.0095 15.7198 13.8100
470 CA ARG 61 0.0183 16.3983 18.5400
481 CA TRP 62 0.0196 16.4978 16.0600
495 CA TRP 63 0.0107 15.8107 15.2100
509 CA CYS 64 0.0096 15.7274 15.7600
515 CA ASN 65 0.0167 16.2756 16.4600
523 CA ASP 66 0.0243 16.8633 15.2800
531 CA GLY 67 0.2021 30.6144 19.4000
535 CA ARG 68 0.0613 19.7239 19.7700
546 CA THR 69 0.0314 17.4073 20.0200
553 CA PRO 70 0.0775 20.9792 21.7300
560 CA GLY 71 0.1111 23.5712 24.0300
564 CA SER 72 0.0303 17.3221 26.9400
570 CA ARG 73 0.0353 17.7126 22.6000
581 CA ASN 74 0.0209 16.5972 18.8700
589 CA LEU 75 0.0230 16.7586 14.8200
597 CA CYS 76 0.0186 16.4197 16.4600
603 CA ASN 77 0.0403 18.1012 19.1800
611 CA ILE 78 0.0210 16.6061 20.1400
619 CA PRO 79 0.0268 17.0548 19.1200
626 CA CYS 80 0.0123 15.9349 14.3300
632 CA SER 81 0.0328 17.5220 15.6400
638 CA ALA 82 0.0251 16.9205 18.0100
643 CA LEU 83 0.0109 15.8266 18.6600
651 CA LEU 84 0.0174 16.3295 16.3800
659 CA SER 85 0.0206 16.5723 20.8600
665 CA SER 86 0.0301 17.3077 20.4400
671 CA ASP 87 0.0367 17.8217 18.7200
679 CA ILE 88 0.0150 16.1419 16.2200
687 CA THR 89 0.0260 16.9942 16.8700
694 CA ALA 90 0.0185 16.4136 16.6300
699 CA SER 91 0.0108 15.8199 11.3500
705 CA VAL 92 0.0124 15.9441 13.4400
712 CA ASN 93 0.0177 16.3502 15.1000
720 CA CYS 94 0.0115 15.8704 13.5800
726 CA ALA 95 0.0104 15.7843 15.6300
731 CA LYS 96 0.0130 15.9878 13.2700
740 CA LYS 97 0.0170 16.2942 16.4300
749 CA ILE 98 0.0127 15.9676 16.3600
757 CA VAL 99 0.0141 16.0738 18.7100
764 CA SER 100 0.0299 17.2929 23.8100
770 CA ASP 101 0.0445 18.4241 26.9800
778 CA GLY 102 0.2662 35.5736 30.6700
782 CA ASN 103 0.0724 20.5813 25.2200
790 CA GLY 104 0.0216 16.6505 19.5100
794 CA MET 105 0.0129 15.9781 16.0700
802 CA ASN 106 0.0252 16.9312 18.5800
810 CA ALA 107 0.0232 16.7784 18.7400
815 CA TRP 108 0.0160 16.2197 14.6800
829 CA VAL 109 0.0321 17.4610 19.9600
836 CA ALA 110 0.0200 16.5256 18.7800
841 CA TRP 111 0.0134 16.0203 15.7400
855 CA ARG 112 0.0243 16.8641 19.6000
866 CA ASN 113 0.0436 18.3568 20.1600
874 CA ARG 114 0.0282 17.1614 21.4300
885 CA CYS 115 0.0162 16.2340 15.0800
891 CA LYS 116 0.0301 17.3068 19.1400
900 CA GLY 117 0.3208 39.7956 29.0600
904 CA THR 118 0.0737 20.6782 22.3100
911 CA ASP 119 0.0988 22.6264 22.6100
919 CA VAL 120 0.0174 16.3290 20.1000
926 CA GLN 121 0.0313 17.4030 21.1200
935 CA ALA 122 0.0326 17.5025 19.4600
940 CA TRP 123 0.0135 16.0248 16.7600
954 CA ILE 124 0.0171 16.3009 16.8200
962 CA ARG 125 0.0597 19.5973 19.1200
973 CA GLY 126 0.1670 27.9008 21.2800
977 CA CYS 127 0.0517 18.9832 19.1300
983 CA ARG 128 0.1396 25.7753 28.2900
994 CA LEU 129 0.0779 21.0045 26.8900

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.