FMO DATABASE

FMODB ID: NNJQQ

Calculation Name: 3R2P-A-Xray372

Preferred Name: Apolipoprotein A-I

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3R2P

Chain ID: A

ChEMBL ID: CHEMBL5984

UniProt ID: P02647

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1414829.199669
FMO2-HF: Nuclear repulsion	1341546.533174
FMO2-HF: Total energy	-73282.666496
FMO2-MP2: Total energy	-73498.936381

3D Structure

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-0.757	0.972	0.071	-0.686	-1.115	0.002

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.018

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	5	GLN	0	-0.005	-0.010	2.973	-0.846	0.883	0.071	-0.686	-1.115	0.002
4	A	6	SER	0	0.014	0.011	6.470	0.422	0.422	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.027	0.019	9.871	-0.036	-0.036	0.000	0.000	0.000	0.000
6	A	8	TRP	0	0.036	-0.001	13.014	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.848	-0.928	10.258	-0.558	-0.558	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.811	0.873	13.059	0.295	0.295	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.025	0.010	16.630	0.020	0.020	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.824	0.916	12.283	0.441	0.441	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.790	-0.880	17.124	-0.237	-0.237	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.006	-0.005	18.786	0.020	0.020	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.002	-0.005	21.155	0.015	0.015	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.002	-0.007	20.623	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.033	-0.019	21.540	0.011	0.011	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.007	-0.005	24.143	0.005	0.005	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.025	-0.003	26.016	0.012	0.012	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.849	-0.908	23.045	-0.138	-0.138	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.057	0.029	26.168	0.007	0.007	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.006	0.013	27.667	0.006	0.006	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.824	0.915	29.111	0.091	0.091	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.873	-0.952	25.723	-0.138	-0.138	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.021	-0.010	29.226	0.005	0.005	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.034	0.006	32.324	0.005	0.005	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.794	0.875	28.127	0.118	0.118	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.855	-0.917	30.445	-0.118	-0.118	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.017	-0.015	32.999	0.003	0.003	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.051	-0.018	35.369	0.005	0.005	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.021	-0.007	32.657	0.001	0.001	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.049	-0.003	35.049	0.003	0.003	0.000	0.000	0.000	0.000
31	A	33	PHE	0	0.004	0.004	37.819	0.004	0.004	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.782	-0.907	35.294	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.007	-0.001	37.352	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.006	-0.005	38.165	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.024	-0.026	41.765	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.013	-0.014	44.315	0.001	0.001	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.064	0.037	42.339	0.002	0.002	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.885	0.933	37.817	0.079	0.079	0.000	0.000	0.000	0.000
39	A	41	GLN	0	-0.002	0.027	42.261	0.003	0.003	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.014	0.001	44.999	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.083	-0.041	39.253	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.016	0.010	40.554	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.805	0.879	33.778	0.071	0.071	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.042	-0.022	36.524	0.004	0.004	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.016	0.015	31.894	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.846	-0.894	31.798	-0.080	-0.080	0.000	0.000	0.000	0.000
47	A	49	ASN	0	-0.053	-0.039	30.967	0.005	0.005	0.000	0.000	0.000	0.000
48	A	50	TRP	0	0.019	0.033	30.031	0.007	0.007	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.770	-0.849	26.518	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.040	-0.026	27.066	0.006	0.006	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.037	0.011	25.201	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.015	0.021	23.838	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.074	0.043	19.872	0.007	0.007	0.000	0.000	0.000	0.000
54	A	56	THR	0	0.026	-0.022	23.102	0.012	0.012	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.027	0.012	14.971	0.002	0.002	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.044	-0.024	20.089	0.005	0.005	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.916	0.952	20.952	0.093	0.093	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.017	0.018	22.488	0.010	0.010	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.919	0.964	14.170	0.079	0.079	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.991	-0.996	20.964	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.057	-0.027	23.465	0.009	0.009	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.026	-0.013	21.981	0.005	0.005	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.025	0.035	22.501	0.011	0.011	0.000	0.000	0.000	0.000
64	A	66	PRO	0	-0.076	-0.051	19.399	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.014	0.010	18.545	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.036	-0.051	18.510	0.010	0.010	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.045	-0.047	15.708	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.817	-0.877	18.497	0.034	0.034	0.000	0.000	0.000	0.000
69	A	71	PHE	0	-0.004	0.011	19.782	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	72	TRP	0	0.022	-0.005	15.941	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.822	-0.900	19.032	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.056	-0.049	20.973	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.000	0.012	19.125	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.798	-0.848	17.474	-0.218	-0.218	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.810	0.900	21.364	0.037	0.037	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.835	-0.911	24.968	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.056	-0.031	21.698	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.927	-0.969	24.497	-0.100	-0.100	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.022	0.024	27.079	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.014	0.001	24.635	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.822	0.888	20.487	0.187	0.187	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.043	-0.026	27.121	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.848	-0.920	30.869	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	86	MET	0	0.038	0.012	26.954	0.005	0.005	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.012	0.002	30.035	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.730	0.850	31.204	0.064	0.064	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.841	-0.909	32.615	-0.060	-0.060	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.027	-0.007	29.010	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.833	-0.904	32.645	-0.089	-0.089	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.822	-0.877	35.651	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.005	-0.013	34.470	0.004	0.004	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.851	0.893	32.532	0.096	0.096	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.028	-0.004	36.667	0.002	0.002	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.749	0.857	39.138	0.055	0.055	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.011	-0.005	36.368	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.049	-0.035	38.332	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	PRO	0	0.036	0.012	40.358	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.043	-0.014	40.983	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.025	0.002	36.305	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.814	-0.907	40.494	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.881	-0.945	43.508	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.004	-0.005	39.567	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	GLN	0	-0.050	-0.034	40.268	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.827	0.911	43.490	0.045	0.045	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.784	0.887	46.778	0.042	0.042	0.000	0.000	0.000	0.000
106	A	108	TRP	0	0.032	0.009	41.403	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	GLN	0	-0.028	-0.019	45.440	0.002	0.002	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.847	-0.916	47.757	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.802	-0.889	48.797	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	112	MET	0	-0.041	-0.014	46.169	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.737	-0.812	49.539	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.005	-0.010	52.480	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.054	-0.043	50.366	0.002	0.002	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.822	0.870	52.143	0.042	0.042	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.064	-0.054	53.875	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.888	0.951	56.374	0.032	0.032	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.011	0.004	54.209	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.868	-0.924	54.152	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.011	-0.007	57.028	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.065	0.036	60.083	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.819	0.897	52.097	0.043	0.043	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.010	-0.004	58.491	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.941	-0.966	60.298	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.012	-0.011	60.412	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.018	-0.003	56.387	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.788	-0.876	60.881	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.047	0.029	64.071	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.012	-0.009	62.066	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.816	0.900	62.257	0.031	0.031	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.063	-0.049	63.934	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.866	0.917	67.396	0.025	0.025	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.007	0.023	62.173	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	HIS	0	0.021	0.002	66.386	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.835	-0.896	68.084	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.018	-0.009	67.760	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	GLN	0	0.002	-0.012	64.154	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.884	-0.958	68.694	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.785	0.888	71.988	0.023	0.023	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.010	-0.008	68.639	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.027	0.007	70.577	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.026	0.012	71.545	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.008	0.002	73.022	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.006	0.004	70.368	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.780	-0.862	70.187	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.801	-0.849	72.960	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	148	MET	0	0.002	0.000	72.032	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.795	0.868	67.341	0.027	0.027	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.864	-0.928	71.936	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.735	0.826	75.358	0.020	0.020	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.000	-0.002	70.854	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.872	0.916	69.551	0.023	0.023	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.033	0.023	73.698	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	HIS	0	-0.041	-0.031	74.624	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.011	0.009	70.272	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.773	-0.867	73.385	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.003	0.020	75.771	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.007	0.004	72.417	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.833	0.892	72.831	0.020	0.020	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.042	-0.036	74.991	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	HIS	0	0.003	-0.004	78.694	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.016	0.006	73.076	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.011	0.034	77.117	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	PRO	0	0.045	0.023	78.102	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	TYR	0	0.037	0.010	78.715	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.024	-0.015	75.235	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.815	-0.892	76.990	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.863	-0.905	79.582	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.008	-0.009	75.263	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.829	0.894	76.600	0.016	0.016	0.000	0.000	0.000	0.000
170	A	172	GLN	0	0.011	0.009	77.668	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.816	0.882	79.979	0.013	0.013	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.005	0.011	73.640	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.028	0.008	78.055	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.021	0.004	79.662	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.879	0.935	78.664	0.013	0.013	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.011	0.006	74.872	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.817	-0.891	78.872	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.039	-0.016	82.289	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.042	-0.008	76.808	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.767	0.879	80.528	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)