FMO DATABASE

FMODB ID: VVN11

Calculation Name: 2BNM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | zinc ion

Ligand 3-letter code: SO4 | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2BNM

Chain ID: A

ChEMBL ID:

UniProt ID: Q56185

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1726625.481476
FMO2-HF: Nuclear repulsion	1653474.006852
FMO2-HF: Total energy	-73151.474623
FMO2-MP2: Total energy	-73365.611818

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)

Summations of interaction energy for fragment #1(A:5:LYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-270.239	-266.363	0.036	-1.669	-2.244	-0.008

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.850 / q_NPA : 1.907

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	ALA	0	0.077	0.038	3.850	5.116	6.584	-0.006	-0.584	-0.878	-0.001
4	A	8	SER	0	0.003	0.001	3.372	-0.924	0.352	0.029	-0.565	-0.741	-0.004
5	A	9	THR	0	0.000	-0.011	3.588	-1.475	-0.343	0.013	-0.520	-0.625	-0.003
6	A	10	GLY	0	0.064	0.027	5.410	7.132	7.132	0.000	0.000	0.000	0.000
7	A	11	PHE	0	-0.013	-0.002	7.646	5.198	5.198	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.024	-0.003	8.053	4.465	4.465	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.944	-0.973	9.683	-43.481	-43.481	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.017	0.009	11.717	3.522	3.522	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.043	-0.013	12.673	3.287	3.287	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.928	0.981	13.942	36.987	36.987	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.885	-0.939	15.752	-32.487	-32.487	0.000	0.000	0.000	0.000
14	A	18	ARG	1	0.776	0.878	17.347	28.218	28.218	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.729	0.816	17.637	32.658	32.658	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.863	-0.938	19.701	-28.576	-28.576	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.046	-0.012	21.599	0.917	0.917	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.068	-0.040	22.629	1.281	1.281	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.876	0.945	24.933	22.935	22.935	0.000	0.000	0.000	0.000
20	A	24	MET	0	0.009	0.030	22.780	0.362	0.362	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.835	-0.906	22.771	-24.411	-24.411	0.000	0.000	0.000	0.000
22	A	26	HIS	0	-0.015	-0.044	16.960	0.919	0.919	0.000	0.000	0.000	0.000
23	A	27	ALA	0	0.022	0.015	20.964	-0.290	-0.290	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.021	-0.001	24.157	0.315	0.315	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.044	0.010	18.092	0.295	0.295	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.010	0.010	21.001	-0.159	-0.159	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.049	-0.030	22.000	0.617	0.617	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.032	-0.023	24.376	0.628	0.628	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.059	-0.028	18.966	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.056	-0.015	23.014	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.944	-0.960	19.111	-30.501	-30.501	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.025	-0.029	20.609	0.582	0.582	0.000	0.000	0.000	0.000
33	A	37	PRO	0	0.021	-0.007	19.905	-1.183	-1.183	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.837	-0.917	18.641	-28.734	-28.734	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.034	-0.007	16.155	-2.405	-2.405	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.011	0.000	14.838	-2.294	-2.294	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.004	-0.005	14.654	-1.998	-1.998	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.036	0.018	12.619	-2.268	-2.268	0.000	0.000	0.000	0.000
39	A	43	TRP	0	-0.025	-0.027	10.521	-4.406	-4.406	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.721	-0.841	9.840	-38.955	-38.955	0.000	0.000	0.000	0.000
41	A	45	ASN	0	-0.087	-0.035	10.228	-0.978	-0.978	0.000	0.000	0.000	0.000
42	A	46	GLY	0	-0.035	-0.011	6.093	-5.811	-5.811	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.892	-0.946	5.555	-61.117	-61.117	0.000	0.000	0.000	0.000
44	A	48	GLY	0	-0.005	-0.008	8.180	3.121	3.121	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.069	-0.039	6.090	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.939	-0.965	6.719	-54.704	-54.704	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.049	0.000	9.857	5.084	5.084	0.000	0.000	0.000	0.000
48	A	52	THR	0	0.010	-0.024	11.482	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	53	LEU	0	0.040	0.011	14.105	0.309	0.309	0.000	0.000	0.000	0.000
50	A	54	THR	0	0.012	-0.004	15.305	0.568	0.568	0.000	0.000	0.000	0.000
51	A	55	GLN	0	0.032	0.041	15.418	0.105	0.105	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.050	0.028	10.868	1.179	1.179	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.020	0.009	15.224	0.799	0.799	0.000	0.000	0.000	0.000
54	A	58	ARG	1	0.934	0.966	18.690	28.109	28.109	0.000	0.000	0.000	0.000
55	A	59	ILE	0	0.032	0.024	14.964	0.983	0.983	0.000	0.000	0.000	0.000
56	A	60	ALA	0	-0.005	-0.007	17.688	0.553	0.553	0.000	0.000	0.000	0.000
57	A	61	HIS	0	-0.008	-0.005	19.261	0.805	0.805	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.013	-0.007	21.893	0.948	0.948	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.001	0.017	18.043	0.683	0.683	0.000	0.000	0.000	0.000
60	A	64	GLY	0	0.019	0.017	22.155	0.196	0.196	0.000	0.000	0.000	0.000
61	A	65	THR	0	-0.051	-0.035	19.369	0.617	0.617	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.017	0.008	19.711	-0.289	-0.289	0.000	0.000	0.000	0.000
63	A	67	ILE	0	0.064	0.007	13.831	-0.588	-0.588	0.000	0.000	0.000	0.000
64	A	68	GLY	0	-0.014	0.015	14.648	-2.073	-2.073	0.000	0.000	0.000	0.000
65	A	69	ALA	0	-0.020	-0.004	15.799	-0.713	-0.713	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.004	0.006	14.182	0.028	0.028	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.020	-0.035	10.068	-3.185	-3.185	0.000	0.000	0.000	0.000
68	A	72	PRO	0	0.005	0.017	7.756	2.076	2.076	0.000	0.000	0.000	0.000
69	A	73	PRO	0	0.019	0.010	11.067	0.790	0.790	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.025	0.010	11.450	-3.082	-3.082	0.000	0.000	0.000	0.000
71	A	75	GLY	0	-0.014	-0.001	11.232	-3.144	-3.144	0.000	0.000	0.000	0.000
72	A	76	ASN	0	-0.031	-0.052	12.028	4.051	4.051	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.789	-0.858	12.976	-37.295	-37.295	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.051	-0.005	15.448	1.201	1.201	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.924	-0.955	17.768	-29.607	-29.607	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.898	-0.955	20.090	-26.116	-26.116	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.075	-0.032	20.742	1.023	1.023	0.000	0.000	0.000	0.000
78	A	82	VAL	0	-0.022	-0.015	22.192	0.863	0.863	0.000	0.000	0.000	0.000
79	A	83	ILE	0	-0.009	-0.006	19.239	-1.251	-1.251	0.000	0.000	0.000	0.000
80	A	84	ILE	0	-0.019	-0.011	22.907	1.126	1.126	0.000	0.000	0.000	0.000
81	A	85	GLN	0	-0.017	-0.021	24.027	-0.233	-0.233	0.000	0.000	0.000	0.000
82	A	86	MET	0	-0.025	-0.008	26.263	1.055	1.055	0.000	0.000	0.000	0.000
83	A	87	PRO	0	-0.030	-0.025	28.541	-0.364	-0.364	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.898	-0.960	30.006	-19.122	-19.122	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.872	-0.935	24.146	-24.696	-24.696	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.892	0.966	25.263	18.484	18.484	0.000	0.000	0.000	0.000
87	A	91	PRO	0	-0.022	-0.013	23.164	0.334	0.334	0.000	0.000	0.000	0.000
88	A	92	ILE	0	0.028	0.029	25.969	0.332	0.332	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.046	-0.027	24.816	-0.244	-0.244	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.973	0.981	29.207	18.829	18.829	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.090	0.053	30.629	0.462	0.462	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.053	-0.041	27.860	-0.447	-0.447	0.000	0.000	0.000	0.000
93	A	97	ARG	1	0.913	0.945	31.333	18.056	18.056	0.000	0.000	0.000	0.000
94	A	98	ASP	-1	-0.874	-0.937	33.733	-15.907	-15.907	0.000	0.000	0.000	0.000
95	A	99	ASN	0	-0.031	0.003	35.080	0.668	0.668	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.022	-0.026	33.600	-0.569	-0.569	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.912	-0.958	35.747	-15.939	-15.939	0.000	0.000	0.000	0.000
98	A	102	TYR	0	-0.022	-0.010	38.471	0.239	0.239	0.000	0.000	0.000	0.000
99	A	103	TYR	0	-0.048	-0.038	36.143	0.225	0.225	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.003	0.013	33.759	-0.462	-0.462	0.000	0.000	0.000	0.000
101	A	105	TYR	0	-0.003	0.001	30.030	0.117	0.117	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.053	-0.039	29.805	-0.885	-0.885	0.000	0.000	0.000	0.000
103	A	107	CYS	0	-0.050	-0.022	25.058	-0.169	-0.169	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.016	0.016	26.864	-0.139	-0.139	0.000	0.000	0.000	0.000
105	A	109	VAL	0	0.006	0.004	22.796	-0.795	-0.795	0.000	0.000	0.000	0.000
106	A	110	ARG	1	0.935	0.962	20.628	26.373	26.373	0.000	0.000	0.000	0.000
107	A	111	THR	0	0.032	-0.012	18.218	-0.611	-0.611	0.000	0.000	0.000	0.000
108	A	112	LYS	1	0.851	0.905	10.061	47.990	47.990	0.000	0.000	0.000	0.000
109	A	113	ARG	1	0.903	0.951	16.308	31.579	31.579	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.006	0.002	18.707	1.045	1.045	0.000	0.000	0.000	0.000
111	A	115	PRO	0	-0.021	-0.015	17.724	0.671	0.671	0.000	0.000	0.000	0.000
112	A	116	SER	0	0.012	0.011	20.172	-0.290	-0.290	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.019	0.015	23.396	0.809	0.809	0.000	0.000	0.000	0.000
114	A	118	VAL	0	-0.038	-0.034	23.773	-1.012	-1.012	0.000	0.000	0.000	0.000
115	A	119	PRO	0	0.006	0.024	25.574	0.901	0.901	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.022	-0.017	27.777	-0.631	-0.631	0.000	0.000	0.000	0.000
117	A	121	VAL	0	0.010	-0.001	30.465	0.502	0.502	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.020	-0.005	33.279	-0.343	-0.343	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.823	-0.910	35.309	-16.115	-16.115	0.000	0.000	0.000	0.000
120	A	124	VAL	0	-0.045	-0.019	38.145	-0.172	-0.172	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.012	-0.011	39.521	0.354	0.354	0.000	0.000	0.000	0.000
122	A	126	THR	0	0.008	0.021	42.296	0.370	0.370	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.817	-0.906	44.775	-12.565	-12.565	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.006	-0.023	47.814	0.466	0.466	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.014	0.000	48.009	-0.178	-0.178	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.981	-0.981	48.628	-11.784	-11.784	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.889	-0.927	46.576	-12.604	-12.604	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.039	-0.011	44.360	-0.361	-0.361	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.915	0.965	40.435	14.544	14.544	0.000	0.000	0.000	0.000
130	A	134	PHE	0	-0.010	-0.006	40.722	-0.281	-0.281	0.000	0.000	0.000	0.000
131	A	135	ASN	0	0.025	0.016	35.821	0.063	0.063	0.000	0.000	0.000	0.000
132	A	136	SER	0	-0.047	-0.049	34.616	0.292	0.292	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.017	0.024	36.075	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	138	HIS	0	-0.063	-0.020	31.519	-0.664	-0.664	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.035	-0.029	27.965	0.245	0.245	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.065	0.036	29.300	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	141	ASN	0	0.017	0.004	30.100	0.978	0.978	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.814	-0.909	31.577	-18.296	-18.296	0.000	0.000	0.000	0.000
139	A	143	PHE	0	-0.023	-0.002	33.753	0.578	0.578	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.014	-0.011	34.906	-0.366	-0.366	0.000	0.000	0.000	0.000
141	A	145	PHE	0	-0.001	-0.008	37.501	0.382	0.382	0.000	0.000	0.000	0.000
142	A	146	VAL	0	-0.002	0.018	39.387	-0.347	-0.347	0.000	0.000	0.000	0.000
143	A	147	LEU	0	-0.034	-0.018	36.822	0.195	0.195	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.826	-0.904	41.473	-14.574	-14.574	0.000	0.000	0.000	0.000
145	A	149	GLY	0	0.037	0.032	44.113	-0.112	-0.112	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.915	-0.969	47.003	-11.993	-11.993	0.000	0.000	0.000	0.000
147	A	151	ILE	0	0.000	0.002	42.142	-0.067	-0.067	0.000	0.000	0.000	0.000
148	A	152	HIS	0	-0.034	-0.034	45.743	0.293	0.293	0.000	0.000	0.000	0.000
149	A	153	MET	0	-0.026	-0.008	43.272	-0.400	-0.400	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.870	0.934	44.398	12.880	12.880	0.000	0.000	0.000	0.000
151	A	155	TRP	0	0.021	-0.008	42.694	-0.343	-0.343	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.008	0.004	43.352	0.371	0.371	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.862	-0.949	44.264	-12.895	-12.895	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.825	0.890	44.367	13.238	13.238	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.878	-0.910	46.669	-12.415	-12.415	0.000	0.000	0.000	0.000
156	A	160	ASN	0	-0.077	-0.035	50.348	0.313	0.313	0.000	0.000	0.000	0.000
157	A	161	PRO	0	0.017	0.028	48.048	-0.083	-0.083	0.000	0.000	0.000	0.000
158	A	162	LYS	1	0.871	0.940	47.537	12.265	12.265	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.799	-0.909	47.826	-12.349	-12.349	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.053	-0.031	47.657	0.156	0.156	0.000	0.000	0.000	0.000
161	A	165	LEU	0	0.007	0.025	48.419	-0.166	-0.166	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.016	-0.011	44.124	0.046	0.046	0.000	0.000	0.000	0.000
163	A	167	PRO	0	0.044	0.025	47.070	-0.152	-0.152	0.000	0.000	0.000	0.000
164	A	168	THR	0	0.000	-0.031	45.063	-0.259	-0.259	0.000	0.000	0.000	0.000
165	A	169	GLY	0	-0.042	-0.015	44.633	0.281	0.281	0.000	0.000	0.000	0.000
166	A	170	ALA	0	-0.039	-0.002	45.243	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.039	-0.027	40.996	-0.359	-0.359	0.000	0.000	0.000	0.000
168	A	172	MET	0	-0.032	-0.003	40.475	0.307	0.307	0.000	0.000	0.000	0.000
169	A	173	PHE	0	0.009	0.004	35.687	-0.397	-0.397	0.000	0.000	0.000	0.000
170	A	174	VAL	0	-0.013	-0.008	36.741	0.481	0.481	0.000	0.000	0.000	0.000
171	A	175	GLU	-1	-0.919	-0.956	36.271	-15.828	-15.828	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.835	-0.912	32.384	-18.203	-18.203	0.000	0.000	0.000	0.000
173	A	177	HIS	1	0.711	0.835	31.829	18.395	18.395	0.000	0.000	0.000	0.000
174	A	178	VAL	0	0.017	0.028	35.853	0.410	0.410	0.000	0.000	0.000	0.000
175	A	179	PRO	0	-0.021	-0.001	38.353	-0.267	-0.267	0.000	0.000	0.000	0.000
176	A	180	HIS	0	-0.017	-0.026	35.916	0.211	0.211	0.000	0.000	0.000	0.000
177	A	181	ALA	0	0.015	0.015	39.909	-0.289	-0.289	0.000	0.000	0.000	0.000
178	A	182	PHE	0	0.029	0.003	37.716	0.278	0.278	0.000	0.000	0.000	0.000
179	A	183	THR	0	-0.011	0.001	41.930	-0.218	-0.218	0.000	0.000	0.000	0.000
180	A	184	ALA	0	0.038	0.026	44.208	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	185	ALA	0	0.007	0.015	46.080	0.127	0.127	0.000	0.000	0.000	0.000
182	A	186	LYS	1	0.992	0.991	49.680	11.172	11.172	0.000	0.000	0.000	0.000
183	A	187	GLY	0	-0.030	0.003	51.851	0.238	0.238	0.000	0.000	0.000	0.000
184	A	188	THR	0	-0.067	-0.049	49.406	0.024	0.024	0.000	0.000	0.000	0.000
185	A	189	GLY	0	-0.020	-0.007	48.952	-0.102	-0.102	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.089	-0.052	43.784	-0.317	-0.317	0.000	0.000	0.000	0.000
187	A	191	ALA	0	0.000	0.005	43.536	0.259	0.259	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.805	0.900	38.715	15.058	15.058	0.000	0.000	0.000	0.000
189	A	193	LEU	0	0.025	0.013	37.587	0.264	0.264	0.000	0.000	0.000	0.000
190	A	194	ILE	0	-0.037	-0.009	32.925	-0.414	-0.414	0.000	0.000	0.000	0.000
191	A	195	ALA	0	0.005	0.001	33.355	0.429	0.429	0.000	0.000	0.000	0.000
192	A	196	VAL	0	0.003	-0.017	29.556	-0.673	-0.673	0.000	0.000	0.000	0.000
193	A	197	ASN	0	0.018	-0.004	28.305	0.226	0.226	0.000	0.000	0.000	0.000
194	A	198	PHE	-1	-0.895	-0.952	27.500	-21.411	-21.411	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)