O ensure the Hessian matrix to possess no additional PubMed ID:https://www.ncbi.nlm.nih.gov/pubmed/7393347 than 6

O make sure the Hessian matrix to obtain not more than six zero eigenvalues, V4 is used since the base time period for your analysis of various terms’ contributions on the mean-square fluctuations. The Hessian matrix of ANM, denoted by HANM, is employed as yet another baseline for comparison purposes. Desk 2 lists the contributions of those diverse phrases to the enhancement of B-factor predictions as they are additional to your potential. Initial, it can be noticed which the non-bonded interactions, as are present in H V4 and HANM , play a dominant purpose in contributing to your B-factors. This is certainly not surprising for the reason that mean-square fluctuations of the residue are typically constrained by its interactions with its spatial neighbours, almost all of which can be via non-bonded interactions. Exactly what is much more attention-grabbing is the fact H V4 phrase by itself performs much better than H ANM . This is often in settlement with latest success the performance ofLin and Song BMC Structural Biology 2010, ten(Suppl one):S3 http://www.biomedcentral.com/1472-6807/10/S1/SPage five ofTable Carbonic Anhydrase one, Human (His) one The correlation coefficients between the experimental and calculated B-factors applying different modelsProtein 1AAC 1AKY 1ARB 1BKF 1CEM 1CPN 1CUS 1EDE 1FRD 1GIA 1GPR 1IAG 1IRO 1LAM 1LIT 1MLA 1NFP 1OMP 1OYC 1PHB 1PLC 1PPN 1RA9 1RIE 1SBP 1THG 1WHI 2CBA 2CTC 2ERL 2MCM 2PHY 2RN2 3CHY 3GRS 4FGF 5P21 R(? 1.31 1.63 one.twenty 1.sixty 1.sixty five one.eighty one.25 1.ninety 1.70 2.00 one.ninety two.00 1.ten one.60 one.55 1.50 one.sixty one.80 two.00 1.60 1.33 1.60 2.00 1.50 one.70 1.80 1.fifty one.fifty four 1.forty one.00 1.50 one.40 one.48 1.66 1.54 one.60 1.35 ANM 0.7 0.fifty six 0.78 0.fifty two 0.51 0.fifty one 0.seventy four 0.67 0.54 0.68 0.sixty five 0.34 0.eighty two 0.fifty three 0.65 0.fifty nine 0.23 0.61 0.seventy eight 0.56 0.forty one 0.61 0.forty eight 0.seventy one 0.69 0.five 0.12 0.sixty seven 0.63 0.74 0.78 0.fifty four 0.68 0.sixty one 0.forty four 0.41 0.4 GNM 0.seventy one 0.seventy two 0.76 0.forty three 0.63 0.fifty four 0.sixty six 0.sixty three 0.83 0.sixty seven 0.sixty two 0.52 0.51 0.63 0.sixty two 0.57 0.forty eight 0.sixty three 0.73 0.52 0.forty seven 0.sixty four 0.61 0.twenty five 0.72 0.53 0.33 0.75 0.67 0.73 0.83 0.fifty five 0.seventy one 0.75 0.fifty seven 0.27 0.51 STeM 0.seventy six 0.six 0.83 0.five 0.76 0.fifty six 0.seventy six 0.75 0.seventy seven 0.69 0.sixty six 0.44 0.eighty five 0.71 0.seventy six 0.fifty four 0.41 0.65 0.seventy seven 0.fifty nine 0.forty two 0.67 0.53 0.52 0.sixty seven 0.5 0.38 0.eight 0.75 0.85 0.seventy nine 0.68 0.75 0.sixty eight 0.59 0.43 0.forty five Protein 1ADS 1AMM 1ARS 1BPI 1CNR 1CSH 1DAD 1EZM 1FUS 1GKY 1HFC 1IFC 1JBC 1LCT 1LST 1MRJ 1NIF 1ONC 1PBE 1PHP 1POA 1PTF 1RCF 1RIS 1SMD 1TML 1XIC 2CMD 2CY3 2HFT 2MHR 2RAN 2SIL 3COX 3LZM 4GCR 7RSA R(? 1.sixty five 1.20 one.80 1.09 1.05 1.sixty five 1.60 1.fifty 1.thirty two.00 one.fifty one.19 one.15 2.00 one.eighty 1.60 1.70 1.70 one.90 1.65 1.50 1.60 one.forty 2.00 1.60 one.eighty 1.sixty 1.87 1.70 1.69 one.30 1.89 1.60 1.80 1.70 one.47 1.26 ANM 0.77 0.fifty six 0.14 0.forty three 0.34 0.44 0.28 0.fifty six 0.four 0.36 0.sixty three 0.61 0.72 0.fifty two 0.39 0.sixty six 0.forty two 0.55 0.fifty three 0.fifty nine 0.fifty four 0.forty seven 0.fifty nine 0.twenty five 0.five 0.sixty four 0.29 0.sixty eight 0.fifty one 0.sixty three 0.65 0.forty three 0.forty three 0.71 0.6 0.seventy three 0.42 GNM 0.74 0.72 0.43 0.56 0.64 0.forty one 0.5 0.six 0.sixty three 0.55 0.38 0.67 0.7 0.57 0.seventy two 0.49 0.fifty eight 0.seven 0.sixty one 0.sixty three 0.sixty six 0.6 0.sixty three 0.24 0.sixty two 0.sixty four 0.4 0.six 0.five 0.seventy nine 0.fifty two 0.four 0.five 0.71 0.fifty two 0.81 0.sixty three STeM 0.71 0.55 0.forty one 0.fifty seven 0.42 0.fifty seven 0.forty two 0.58 0.sixty one 0.44 0.35 0.53 0.seventy three 0.61 0.seventy three 0.five 0.sixty one 0.58 0.sixty three 0.65 0.42 0.fifty four 0.fifty eight 0.47 0.67 0.fifty eight 0.47 0.sixty two 0.67 0.seventy two 0.64 0.31 0.fifty one 0.72 0.66 0.seventy five 0.59 Protein 1AHC 1AMP 1ARU 1CDG 1CNV 1CTJ 1DDT 1FNC 1FXD 1GOF 1IAB 1IGD 1KNB 1LIS 1MJC 1NAR 1NPK 1OSA 1PDA 1PII 1POC 1PTX 1REC 1RRO 1SNC 1UBI 2AYH 2CPL 2END 2IHL 2MNR 2RHE 2TGI 3EBX 3PTE 4MT2 8ABP R(? two.00 one.eighty 1.sixty two.00 1.65 1.10 2.00 2.00 one.70 1.70 one.79 one.ten one.70 1.ninety 2.00 1.eighty 1.eighty 1.68 1.seventy six 2.00 2.00 one.thirty 1.ninety 1.thirty 1.65 one.80 1.60 one.sixty three one.45 one.40 1.90 one.sixty 1.80 one.40 1.60 two.00 one.forty nine ANM 0.79 0.62 0.seven 0.sixty five 0.sixty nine 0.47 0.21 0.29 0.58 0.seventy five 0.36 0.18 0.sixty three 0.16 0.67 0.62 0.53 0.36 0.six 0.19 0.forty six 0.sixty five 0.34 0.08 0.

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