FMO DATABASE

FMODB ID: G7JM1

Calculation Name: 1E5K-A-Xray549

Preferred Name:

Target Type:

Ligand Name: citric acid | lithium ion

Ligand 3-letter code: CIT | LI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E5K

Chain ID: A

ChEMBL ID:

UniProt ID: P32173

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2057605.564406
FMO2-HF: Nuclear repulsion	1983690.338274
FMO2-HF: Total energy	-73915.226132
FMO2-MP2: Total energy	-74128.445297

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:4:MET)

Summations of interaction energy for fragment #1(A:4:MET)

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.
-104.764	-100.68	0.806	-2.61	-2.281	-0.025

Interaction energy analysis for fragmet #1(A:4:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.912

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	6	THR	0	0.004	-0.007	2.454	-21.566	-17.645	0.808	-2.604	-2.126	-0.025
4	A	7	ILE	0	-0.003	-0.002	5.142	2.560	2.678	-0.001	-0.006	-0.111	0.000
90	A	93	GLU	-1	-0.936	-0.980	5.381	-29.861	-29.816	-0.001	0.000	-0.044	0.000
5	A	8	THR	0	0.004	0.016	6.625	-4.580	-4.580	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.024	0.010	8.144	3.154	3.154	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.016	-0.016	11.614	-0.296	-0.296	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.024	0.021	14.232	1.074	1.074	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.028	-0.021	17.713	0.052	0.052	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.005	-0.018	20.209	0.702	0.702	0.000	0.000	0.000	0.000
11	A	14	GLY	0	-0.021	0.009	22.793	0.641	0.641	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.094	0.039	24.300	-0.289	-0.289	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.705	0.845	26.323	11.157	11.157	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.069	0.024	29.749	0.240	0.240	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.940	0.963	31.810	9.069	9.069	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.956	0.973	34.761	7.836	7.836	0.000	0.000	0.000	0.000
17	A	20	MET	0	0.050	0.031	35.082	0.168	0.168	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.006	0.001	32.787	-0.140	-0.140	0.000	0.000	0.000	0.000
19	A	22	GLY	0	-0.017	0.016	33.698	0.040	0.040	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.050	0.018	33.151	-0.127	-0.127	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.800	-0.881	28.037	-11.431	-11.431	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.864	0.926	28.934	10.614	10.614	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.073	0.036	25.554	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.009	-0.007	25.815	-0.195	-0.195	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.044	-0.008	28.034	0.288	0.288	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.923	-0.961	29.372	-10.344	-10.344	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.006	0.010	28.561	0.299	0.299	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.035	-0.026	30.088	-0.173	-0.173	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.014	0.006	31.240	-0.144	-0.144	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.871	0.928	23.482	12.781	12.781	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.033	0.018	25.157	0.080	0.080	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.002	0.002	25.310	-0.483	-0.483	0.000	0.000	0.000	0.000
33	A	36	TRP	0	0.035	-0.004	17.952	-0.658	-0.658	0.000	0.000	0.000	0.000
34	A	37	GLN	0	0.003	0.009	18.910	-0.678	-0.678	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.015	-0.010	21.068	-0.802	-0.802	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.043	-0.013	18.921	-0.506	-0.506	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.027	0.006	16.928	-0.983	-0.983	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.777	-0.873	16.518	-16.236	-16.236	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.006	0.021	18.031	-0.621	-0.621	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.029	-0.010	13.925	-0.799	-0.799	0.000	0.000	0.000	0.000
41	A	44	MET	0	0.001	-0.005	13.254	-1.675	-1.675	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.089	-0.041	14.031	-0.247	-0.247	0.000	0.000	0.000	0.000
43	A	46	GLN	0	-0.085	-0.049	14.265	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.057	-0.026	9.285	-1.725	-1.725	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.001	-0.008	6.782	0.147	0.147	0.000	0.000	0.000	0.000
46	A	49	HIS	0	-0.079	-0.039	5.411	0.802	0.802	0.000	0.000	0.000	0.000
47	A	50	VAL	0	0.003	0.002	7.834	0.348	0.348	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.019	0.003	10.309	0.412	0.412	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.001	0.004	13.075	0.713	0.713	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.065	-0.040	16.758	0.327	0.327	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.025	0.006	18.678	0.587	0.587	0.000	0.000	0.000	0.000
52	A	55	ASN	0	-0.029	-0.027	22.077	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.830	0.907	24.915	10.700	10.700	0.000	0.000	0.000	0.000
54	A	57	HIS	0	-0.058	-0.046	26.047	0.025	0.025	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.035	0.014	23.255	0.275	0.275	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.849	-0.918	23.202	-13.153	-13.153	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.031	-0.027	24.456	-0.127	-0.127	0.000	0.000	0.000	0.000
58	A	61	TYR	0	-0.070	-0.051	20.947	-0.262	-0.262	0.000	0.000	0.000	0.000
59	A	62	GLN	0	-0.038	-0.037	19.770	-0.959	-0.959	0.000	0.000	0.000	0.000
60	A	63	ALA	0	-0.026	0.002	20.496	-0.409	-0.409	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.063	-0.031	19.916	0.050	0.050	0.000	0.000	0.000	0.000
62	A	65	GLY	0	-0.017	-0.007	17.460	-0.498	-0.498	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.039	-0.016	13.479	-1.283	-1.283	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.822	0.898	10.986	26.207	26.207	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.038	0.018	14.605	-0.297	-0.297	0.000	0.000	0.000	0.000
66	A	69	ILE	0	-0.064	-0.027	12.674	-0.405	-0.405	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.834	-0.906	17.353	-12.840	-12.840	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.821	-0.925	19.971	-14.524	-14.524	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.023	-0.008	21.661	0.424	0.424	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.014	-0.016	23.039	0.407	0.407	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.026	-0.005	25.985	0.447	0.447	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.806	-0.877	27.087	-10.273	-10.273	0.000	0.000	0.000	0.000
73	A	76	TYR	0	0.067	0.033	24.464	0.518	0.518	0.000	0.000	0.000	0.000
74	A	77	PRO	0	-0.038	-0.034	27.628	0.024	0.024	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.003	-0.005	27.398	-0.169	-0.169	0.000	0.000	0.000	0.000
76	A	79	PRO	0	0.011	-0.012	23.494	-0.213	-0.213	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.038	0.023	22.018	-0.584	-0.584	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.022	0.031	21.632	-0.577	-0.577	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.087	0.069	20.584	-0.473	-0.473	0.000	0.000	0.000	0.000
80	A	83	MET	0	-0.071	-0.037	17.626	-0.678	-0.678	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.024	0.012	16.764	-1.181	-1.181	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.026	-0.015	17.326	-0.582	-0.582	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.038	0.022	12.867	-0.540	-0.540	0.000	0.000	0.000	0.000
84	A	87	MET	0	-0.069	-0.015	12.765	-1.079	-1.079	0.000	0.000	0.000	0.000
85	A	88	GLN	0	0.010	0.004	12.944	-1.215	-1.215	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.089	-0.041	13.706	0.328	0.328	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.775	-0.864	7.988	-34.495	-34.495	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.008	0.023	5.999	1.110	1.110	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.003	-0.004	4.839	-4.387	-4.387	0.000	0.000	0.000	0.000
91	A	94	TRP	0	-0.022	-0.011	7.329	6.140	6.140	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.036	0.027	8.451	-3.362	-3.362	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.011	0.005	11.215	1.613	1.613	0.000	0.000	0.000	0.000
94	A	97	PHE	0	0.006	0.000	13.630	-0.144	-0.144	0.000	0.000	0.000	0.000
95	A	98	CYS	0	0.053	0.028	16.564	0.668	0.668	0.000	0.000	0.000	0.000
96	A	99	PRO	0	-0.046	0.001	19.422	-0.242	-0.242	0.000	0.000	0.000	0.000
97	A	100	CYS	0	-0.005	-0.008	22.325	0.077	0.077	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.783	-0.888	23.271	-11.372	-11.372	0.000	0.000	0.000	0.000
99	A	102	THR	0	0.032	0.021	23.254	0.457	0.457	0.000	0.000	0.000	0.000
100	A	103	PRO	0	-0.021	-0.010	24.005	-0.624	-0.624	0.000	0.000	0.000	0.000
101	A	104	TYR	0	0.018	0.010	25.114	-0.124	-0.124	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.005	0.017	18.819	0.044	0.044	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.005	0.010	21.947	-0.156	-0.156	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.036	0.010	19.124	-0.764	-0.764	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.839	-0.901	18.246	-15.249	-15.249	0.000	0.000	0.000	0.000
106	A	109	LEU	0	0.003	0.016	17.913	-0.085	-0.085	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.060	0.013	13.208	0.026	0.026	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.020	-0.006	15.295	-0.376	-0.376	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.870	0.921	16.651	13.075	13.075	0.000	0.000	0.000	0.000
110	A	113	LEU	0	0.007	0.004	17.019	0.550	0.550	0.000	0.000	0.000	0.000
111	A	114	ASN	0	0.015	-0.007	13.930	0.075	0.075	0.000	0.000	0.000	0.000
112	A	115	HIS	0	-0.027	0.000	16.164	0.570	0.570	0.000	0.000	0.000	0.000
113	A	116	GLN	0	-0.028	-0.028	19.221	1.168	1.168	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.902	0.968	14.893	20.190	20.190	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.884	0.935	19.402	13.306	13.306	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.855	-0.927	19.104	-14.968	-14.968	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.027	0.008	19.107	-0.454	-0.454	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.013	0.014	16.737	-1.101	-1.101	0.000	0.000	0.000	0.000
119	A	122	VAL	0	0.020	-0.014	16.390	-1.030	-1.030	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.054	-0.013	17.991	0.830	0.830	0.000	0.000	0.000	0.000
121	A	124	TRP	0	-0.076	-0.036	19.185	-0.916	-0.916	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.038	0.023	21.602	0.372	0.372	0.000	0.000	0.000	0.000
123	A	126	HIS	0	-0.008	-0.001	23.922	0.115	0.115	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.759	-0.873	27.700	-10.535	-10.535	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.005	-0.005	29.712	0.201	0.201	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.988	-0.979	32.856	-8.257	-8.257	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.820	0.891	28.720	10.800	10.800	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.833	-0.904	27.780	-11.293	-11.293	0.000	0.000	0.000	0.000
129	A	132	HIS	0	-0.027	-0.029	25.049	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	133	PRO	0	-0.012	-0.015	23.771	-0.597	-0.597	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.034	-0.035	21.778	-0.386	-0.386	0.000	0.000	0.000	0.000
132	A	135	ILE	0	0.015	0.019	20.184	-0.622	-0.622	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.010	-0.010	18.630	0.428	0.428	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.017	0.014	12.086	-1.022	-1.022	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.004	-0.017	13.908	1.338	1.338	0.000	0.000	0.000	0.000
136	A	139	ASN	0	0.045	0.023	11.843	-0.929	-0.929	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.799	0.852	9.143	28.908	28.908	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.000	-0.004	12.493	1.148	1.148	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.021	-0.006	15.819	1.350	1.350	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.818	-0.896	14.381	-20.197	-20.197	0.000	0.000	0.000	0.000
141	A	144	PRO	0	-0.014	-0.017	17.116	0.902	0.902	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.056	0.039	20.288	0.670	0.670	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.022	-0.015	18.793	0.739	0.739	0.000	0.000	0.000	0.000
144	A	147	LEU	0	0.002	-0.003	21.124	0.525	0.525	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.961	-0.975	22.848	-11.176	-11.176	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.010	-0.031	25.202	0.700	0.700	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.044	-0.029	23.148	0.491	0.491	0.000	0.000	0.000	0.000
148	A	151	GLN	0	-0.033	-0.016	26.030	0.382	0.382	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.028	-0.002	28.686	0.414	0.414	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.005	0.009	30.289	0.370	0.370	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.895	-0.922	29.497	-9.389	-9.389	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.991	0.973	28.857	9.248	9.248	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.789	0.895	28.826	9.297	9.297	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.107	0.051	24.142	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	158	MET	0	0.054	0.026	26.080	-0.304	-0.304	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.080	-0.033	28.246	0.118	0.118	0.000	0.000	0.000	0.000
157	A	160	PHE	0	0.045	0.027	20.698	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	MET	0	0.027	0.013	20.262	-0.314	-0.314	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.931	0.968	24.111	10.140	10.140	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.028	-0.005	26.378	0.077	0.077	0.000	0.000	0.000	0.000
161	A	164	ALA	0	-0.005	-0.003	21.138	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	165	GLY	0	-0.008	0.001	22.153	-0.498	-0.498	0.000	0.000	0.000	0.000
163	A	166	GLY	0	-0.005	0.002	22.180	-0.321	-0.321	0.000	0.000	0.000	0.000
164	A	167	HIS	1	0.741	0.843	22.291	14.309	14.309	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.060	0.043	23.337	-0.551	-0.551	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.040	-0.020	21.595	0.040	0.040	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.805	-0.869	24.762	-10.779	-10.779	0.000	0.000	0.000	0.000
168	A	171	PHE	0	0.020	-0.002	20.706	-0.510	-0.510	0.000	0.000	0.000	0.000
169	A	172	SER	0	0.045	0.024	27.033	0.175	0.175	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.875	-0.914	28.255	-11.247	-11.247	0.000	0.000	0.000	0.000
171	A	174	HIS	1	0.738	0.818	24.009	12.947	12.947	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.854	0.910	29.011	9.657	9.657	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.860	-0.931	30.809	-9.718	-9.718	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.027	-0.014	25.852	-0.096	-0.096	0.000	0.000	0.000	0.000
175	A	178	PHE	0	-0.025	-0.023	22.774	-0.598	-0.598	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.016	0.023	27.631	0.136	0.136	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.102	-0.079	28.527	-0.219	-0.219	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.012	0.019	29.556	0.371	0.371	0.000	0.000	0.000	0.000
179	A	182	ASN	0	-0.065	-0.052	31.228	-0.318	-0.318	0.000	0.000	0.000	0.000
180	A	183	THR	0	0.001	-0.013	33.365	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.033	-0.006	35.426	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.950	-0.958	36.639	-7.584	-7.584	0.000	0.000	0.000	0.000
183	A	186	GLU	-1	-0.853	-0.919	34.965	-9.068	-9.068	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.019	-0.013	32.115	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.004	0.000	35.270	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.900	0.944	38.675	8.115	8.115	0.000	0.000	0.000	0.000
187	A	190	TRP	0	-0.086	-0.036	30.943	0.106	0.106	0.000	0.000	0.000	0.000
188	A	191	GLN	-1	-0.841	-0.908	34.081	-9.100	-9.100	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:4:MET)