FMO DATABASE

FMODB ID: 823GY

Calculation Name: 3UB0-A-Xray372

Preferred Name: Replicase polyprotein 1ab

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3UB0

Chain ID: A

ChEMBL ID: CHEMBL4295624

UniProt ID: Q98VG9

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1521456.128975
FMO2-HF: Nuclear repulsion	1446494.675121
FMO2-HF: Total energy	-74961.453854
FMO2-MP2: Total energy	-75179.034803

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:-2:PRO)

Summations of interaction energy for fragment #1(A:-2: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.
-2.754	1.668	1.72	-2.279	-3.863	-0.008

Interaction energy analysis for fragmet #1(A:-2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.005

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	0	GLY	0	0.018	0.007	2.598	-1.469	1.372	0.100	-1.425	-1.516	-0.001
4	A	1	SER	0	0.001	0.002	4.140	0.391	0.639	0.000	-0.040	-0.208	0.000
5	A	2	VAL	0	-0.064	-0.023	6.487	0.135	0.135	0.000	0.000	0.000	0.000
6	A	3	ALA	0	0.039	0.029	8.513	0.026	0.026	0.000	0.000	0.000	0.000
7	A	4	SER	0	0.057	0.024	11.595	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	5	ALA	0	0.035	0.009	6.984	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	6	TYR	0	-0.003	-0.005	8.449	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	7	ALA	0	0.014	0.001	11.122	0.019	0.019	0.000	0.000	0.000	0.000
11	A	8	ALA	0	0.003	-0.007	8.060	0.030	0.030	0.000	0.000	0.000	0.000
12	A	9	LEU	0	-0.002	0.011	6.937	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	10	PRO	0	0.018	0.007	8.684	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	11	SER	0	0.064	0.036	10.939	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	12	TRP	0	-0.004	-0.012	2.388	-1.656	-0.422	1.621	-0.812	-2.043	-0.007
16	A	13	ILE	0	-0.005	0.005	7.327	0.046	0.046	0.000	0.000	0.000	0.000
17	A	14	ALA	0	-0.002	0.010	8.757	0.070	0.070	0.000	0.000	0.000	0.000
18	A	15	TYR	0	-0.015	-0.013	7.293	0.102	0.102	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.896	-0.956	5.044	-0.330	-0.231	-0.001	-0.002	-0.096	0.000
20	A	17	LYS	1	0.964	0.971	7.510	0.394	0.394	0.000	0.000	0.000	0.000
21	A	18	ALA	0	0.041	0.030	10.975	0.046	0.046	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.882	0.912	6.178	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	20	ALA	0	-0.028	-0.006	9.996	0.053	0.053	0.000	0.000	0.000	0.000
24	A	21	ASP	-1	-0.867	-0.924	11.528	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	22	LEU	0	-0.057	-0.029	14.258	0.023	0.023	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.924	-0.973	12.343	0.139	0.139	0.000	0.000	0.000	0.000
27	A	24	GLU	-1	-0.962	-0.981	14.794	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	25	ALA	0	-0.015	-0.015	17.066	0.007	0.007	0.000	0.000	0.000	0.000
29	A	26	LYS	1	0.910	0.956	15.890	-0.085	-0.085	0.000	0.000	0.000	0.000
30	A	27	LYS	1	0.897	0.954	14.237	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	28	ASN	0	-0.010	-0.005	19.943	0.009	0.009	0.000	0.000	0.000	0.000
32	A	29	ASP	-1	-0.982	-0.974	22.673	0.022	0.022	0.000	0.000	0.000	0.000
33	A	30	VAL	0	-0.006	0.013	22.612	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	31	SER	0	0.037	0.011	24.965	0.003	0.003	0.000	0.000	0.000	0.000
35	A	32	PRO	0	0.071	0.014	25.704	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	33	GLN	0	-0.067	-0.033	26.021	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	34	LEU	0	0.063	0.032	22.822	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	35	LEU	0	0.101	0.047	21.035	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.938	0.988	21.094	0.007	0.007	0.000	0.000	0.000	0.000
40	A	37	GLN	0	-0.056	-0.026	22.337	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	38	LEU	0	0.057	0.022	17.807	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	39	THR	0	-0.010	-0.015	17.220	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	40	LYS	1	0.915	0.962	17.766	0.041	0.041	0.000	0.000	0.000	0.000
44	A	41	ALA	0	0.023	0.012	17.380	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	42	CYS	0	-0.005	0.023	12.213	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	43	ASN	0	-0.008	-0.017	14.038	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	44	ILE	0	-0.009	-0.003	16.249	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.052	0.031	12.572	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	46	LYS	1	0.935	0.977	11.359	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	47	SER	0	-0.047	-0.026	12.529	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.815	-0.913	15.175	-0.183	-0.183	0.000	0.000	0.000	0.000
52	A	49	PHE	0	0.002	0.006	7.048	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	50	GLU	-1	-0.949	-0.984	11.938	-0.082	-0.082	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.865	0.936	13.571	0.186	0.186	0.000	0.000	0.000	0.000
55	A	52	GLU	-1	-0.888	-0.964	13.877	-0.313	-0.313	0.000	0.000	0.000	0.000
56	A	53	ALA	0	0.004	0.015	11.759	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	54	SER	0	-0.111	-0.056	13.591	0.036	0.036	0.000	0.000	0.000	0.000
58	A	55	VAL	0	-0.003	0.000	16.861	0.021	0.021	0.000	0.000	0.000	0.000
59	A	56	GLN	0	0.015	-0.001	14.025	0.022	0.022	0.000	0.000	0.000	0.000
60	A	57	LYS	1	0.976	0.990	13.605	0.132	0.132	0.000	0.000	0.000	0.000
61	A	58	LYS	1	0.889	0.947	17.666	0.120	0.120	0.000	0.000	0.000	0.000
62	A	59	LEU	0	0.005	-0.004	19.639	0.015	0.015	0.000	0.000	0.000	0.000
63	A	60	ASP	-1	-0.853	-0.914	16.732	-0.217	-0.217	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.949	0.978	20.395	0.063	0.063	0.000	0.000	0.000	0.000
65	A	62	MET	0	-0.005	-0.004	22.705	0.010	0.010	0.000	0.000	0.000	0.000
66	A	63	ALA	0	0.021	0.011	23.196	0.009	0.009	0.000	0.000	0.000	0.000
67	A	64	GLU	-1	-0.943	-0.964	21.588	-0.064	-0.064	0.000	0.000	0.000	0.000
68	A	65	GLN	0	-0.037	-0.036	24.793	0.006	0.006	0.000	0.000	0.000	0.000
69	A	66	ALA	0	0.000	0.006	28.020	0.006	0.006	0.000	0.000	0.000	0.000
70	A	67	ALA	0	0.018	0.007	27.262	0.005	0.005	0.000	0.000	0.000	0.000
71	A	68	ALA	0	-0.011	-0.007	28.797	0.005	0.005	0.000	0.000	0.000	0.000
72	A	69	SER	0	-0.093	-0.040	30.455	0.005	0.005	0.000	0.000	0.000	0.000
73	A	70	MET	0	0.016	0.006	32.783	0.001	0.001	0.000	0.000	0.000	0.000
74	A	71	TYR	0	0.003	0.007	31.578	0.002	0.002	0.000	0.000	0.000	0.000
75	A	72	LYS	1	0.928	0.963	34.205	0.029	0.029	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.967	-0.975	37.559	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	74	ALA	0	-0.033	-0.012	38.561	0.000	0.000	0.000	0.000	0.000	0.000
78	A	75	ARG	1	0.910	0.931	37.350	0.035	0.035	0.000	0.000	0.000	0.000
79	A	76	ALA	0	0.037	0.028	40.796	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	77	VAL	0	-0.066	-0.032	43.449	0.002	0.002	0.000	0.000	0.000	0.000
81	A	78	ASP	-1	-0.819	-0.895	45.526	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	79	ARG	1	0.955	0.976	44.027	0.027	0.027	0.000	0.000	0.000	0.000
83	A	80	LYS	1	0.881	0.933	46.775	0.024	0.024	0.000	0.000	0.000	0.000
84	A	81	SER	0	0.208	0.116	50.048	0.000	0.000	0.000	0.000	0.000	0.000
85	A	82	LYS	1	0.956	0.956	52.511	0.020	0.020	0.000	0.000	0.000	0.000
86	A	83	ILE	0	0.010	-0.002	46.423	0.000	0.000	0.000	0.000	0.000	0.000
87	A	84	VAL	0	0.080	0.056	50.215	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	85	SER	0	-0.017	-0.023	51.967	0.000	0.000	0.000	0.000	0.000	0.000
89	A	86	ALA	0	-0.058	-0.025	51.819	0.000	0.000	0.000	0.000	0.000	0.000
90	A	87	MET	0	0.006	0.002	48.294	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	88	HIS	0	0.043	0.024	52.367	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	89	SER	0	-0.031	-0.014	55.802	0.000	0.000	0.000	0.000	0.000	0.000
93	A	90	LEU	0	0.005	-0.005	51.041	0.000	0.000	0.000	0.000	0.000	0.000
94	A	91	LEU	0	0.006	0.011	53.597	0.000	0.000	0.000	0.000	0.000	0.000
95	A	92	PHE	0	0.038	0.001	55.324	0.000	0.000	0.000	0.000	0.000	0.000
96	A	93	GLY	0	0.009	0.020	58.541	0.001	0.001	0.000	0.000	0.000	0.000
97	A	94	MET	0	-0.062	-0.044	52.295	0.000	0.000	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.003	0.000	56.890	0.000	0.000	0.000	0.000	0.000	0.000
99	A	96	LYS	1	0.981	0.993	59.492	0.020	0.020	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.924	0.959	57.304	0.026	0.026	0.000	0.000	0.000	0.000
101	A	98	LEU	0	-0.048	-0.023	56.921	0.000	0.000	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.927	-0.953	60.724	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	100	MET	0	0.016	0.027	58.892	0.000	0.000	0.000	0.000	0.000	0.000
104	A	101	SER	0	0.034	0.008	64.092	0.000	0.000	0.000	0.000	0.000	0.000
105	A	102	SER	0	0.017	0.012	62.315	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	VAL	0	0.040	0.020	59.925	0.000	0.000	0.000	0.000	0.000	0.000
107	A	104	ASN	0	0.030	-0.002	62.653	0.000	0.000	0.000	0.000	0.000	0.000
108	A	105	THR	0	-0.058	-0.023	66.008	0.001	0.001	0.000	0.000	0.000	0.000
109	A	106	ILE	0	-0.015	-0.001	60.326	0.000	0.000	0.000	0.000	0.000	0.000
110	A	107	ILE	0	-0.014	-0.009	60.550	0.000	0.000	0.000	0.000	0.000	0.000
111	A	108	GLU	-1	-0.824	-0.913	64.593	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	109	GLN	0	-0.034	-0.033	66.588	0.000	0.000	0.000	0.000	0.000	0.000
113	A	110	ALA	0	0.026	0.023	63.863	0.000	0.000	0.000	0.000	0.000	0.000
114	A	111	ARG	1	0.837	0.931	65.842	0.017	0.017	0.000	0.000	0.000	0.000
115	A	112	ASN	0	-0.102	-0.048	68.085	0.001	0.001	0.000	0.000	0.000	0.000
116	A	113	GLY	0	0.037	0.015	68.214	0.000	0.000	0.000	0.000	0.000	0.000
117	A	114	VAL	0	-0.039	-0.017	67.756	0.000	0.000	0.000	0.000	0.000	0.000
118	A	115	LEU	0	-0.023	-0.012	62.447	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	116	PRO	0	-0.017	-0.016	59.713	0.000	0.000	0.000	0.000	0.000	0.000
120	A	117	LEU	0	0.019	0.017	61.554	0.000	0.000	0.000	0.000	0.000	0.000
121	A	118	SER	0	-0.028	-0.025	58.104	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	119	ILE	0	0.011	-0.002	55.528	0.001	0.001	0.000	0.000	0.000	0.000
123	A	120	ILE	0	0.006	0.013	53.595	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	121	PRO	0	0.006	0.005	50.627	0.000	0.000	0.000	0.000	0.000	0.000
125	A	122	ALA	0	0.030	0.009	50.194	0.000	0.000	0.000	0.000	0.000	0.000
126	A	123	ALA	0	0.058	0.027	51.860	0.001	0.001	0.000	0.000	0.000	0.000
127	A	124	SER	0	-0.105	-0.046	53.353	0.001	0.001	0.000	0.000	0.000	0.000
128	A	125	ALA	0	0.032	0.014	54.368	0.000	0.000	0.000	0.000	0.000	0.000
129	A	126	THR	0	-0.028	-0.009	54.962	0.000	0.000	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.906	0.940	56.885	0.027	0.027	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.027	-0.006	58.717	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	129	ILE	0	0.013	0.010	61.168	0.001	0.001	0.000	0.000	0.000	0.000
133	A	130	VAL	0	0.011	-0.012	63.315	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	VAL	0	0.002	0.020	65.651	0.001	0.001	0.000	0.000	0.000	0.000
135	A	132	THR	0	-0.014	-0.020	68.020	0.000	0.000	0.000	0.000	0.000	0.000
136	A	133	PRO	0	0.012	-0.011	70.846	0.000	0.000	0.000	0.000	0.000	0.000
137	A	134	ASN	0	0.035	0.027	73.526	0.000	0.000	0.000	0.000	0.000	0.000
138	A	135	LEU	0	0.080	0.038	76.468	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	136	GLU	-1	-0.926	-0.946	78.855	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	137	VAL	0	-0.071	-0.059	73.359	0.000	0.000	0.000	0.000	0.000	0.000
141	A	138	LEU	0	0.007	0.007	73.848	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	139	SER	0	-0.015	-0.017	74.775	0.000	0.000	0.000	0.000	0.000	0.000
143	A	140	LYS	1	0.910	0.975	74.040	0.017	0.017	0.000	0.000	0.000	0.000
144	A	141	VAL	0	-0.003	-0.001	69.546	0.000	0.000	0.000	0.000	0.000	0.000
145	A	142	ARG	1	0.915	0.976	71.243	0.016	0.016	0.000	0.000	0.000	0.000
146	A	143	GLN	0	-0.059	-0.032	72.951	0.000	0.000	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.912	-0.959	74.076	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	145	ASN	0	-0.015	-0.011	72.835	0.000	0.000	0.000	0.000	0.000	0.000
149	A	146	ASN	0	0.014	0.013	69.802	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	147	VAL	0	0.024	0.017	67.049	0.001	0.001	0.000	0.000	0.000	0.000
151	A	148	HIS	0	0.037	0.024	67.578	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	149	TYR	0	0.049	-0.002	61.504	0.000	0.000	0.000	0.000	0.000	0.000
153	A	150	ALA	0	0.008	0.007	60.106	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	151	GLY	0	-0.031	-0.010	60.982	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	152	ALA	0	-0.053	-0.008	61.165	0.000	0.000	0.000	0.000	0.000	0.000
156	A	153	ILE	0	0.052	0.019	63.285	0.001	0.001	0.000	0.000	0.000	0.000
157	A	154	TRP	0	-0.070	-0.043	58.869	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	155	SER	0	0.060	0.034	65.443	0.001	0.001	0.000	0.000	0.000	0.000
159	A	156	ILE	0	-0.058	-0.046	66.762	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	157	VAL	0	-0.060	-0.015	64.824	0.000	0.000	0.000	0.000	0.000	0.000
161	A	158	GLU	-1	-0.875	-0.942	67.477	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	159	VAL	0	0.002	-0.003	69.455	0.000	0.000	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.886	0.957	66.806	0.020	0.020	0.000	0.000	0.000	0.000
164	A	161	ASP	-1	-0.816	-0.909	72.064	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	162	ALA	0	-0.015	0.005	71.537	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	163	ASN	0	-0.023	-0.026	71.621	0.000	0.000	0.000	0.000	0.000	0.000
167	A	164	GLY	0	-0.031	-0.016	70.586	0.000	0.000	0.000	0.000	0.000	0.000
168	A	165	ALA	0	-0.016	-0.003	71.287	0.000	0.000	0.000	0.000	0.000	0.000
169	A	166	GLN	0	-0.049	-0.045	70.677	0.000	0.000	0.000	0.000	0.000	0.000
170	A	167	VAL	0	0.047	0.028	74.713	0.001	0.001	0.000	0.000	0.000	0.000
171	A	168	HIS	0	0.015	0.010	75.728	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	169	LEU	0	0.049	-0.007	74.064	0.000	0.000	0.000	0.000	0.000	0.000
173	A	170	LYS	1	0.888	0.953	78.082	0.015	0.015	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-0.910	-0.956	81.275	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	172	VAL	0	0.002	0.026	77.965	0.000	0.000	0.000	0.000	0.000	0.000
176	A	173	THR	0	-0.015	-0.008	81.326	0.000	0.000	0.000	0.000	0.000	0.000
177	A	174	ALA	0	0.055	0.006	84.328	0.000	0.000	0.000	0.000	0.000	0.000
178	A	175	ALA	0	-0.035	-0.019	86.152	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	ASN	0	0.008	-0.002	83.845	0.000	0.000	0.000	0.000	0.000	0.000
180	A	177	GLU	-1	-0.905	-0.953	81.121	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.010	-0.012	82.440	0.000	0.000	0.000	0.000	0.000	0.000
182	A	179	ASN	0	-0.058	-0.037	83.925	0.000	0.000	0.000	0.000	0.000	0.000
183	A	180	ILE	0	0.024	0.035	78.253	0.000	0.000	0.000	0.000	0.000	0.000
184	A	181	THR	0	-0.055	-0.011	76.304	0.000	0.000	0.000	0.000	0.000	0.000
185	A	182	TRP	0	0.013	0.025	75.294	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	183	PRO	0	-0.046	-0.038	70.464	0.000	0.000	0.000	0.000	0.000	0.000
187	A	184	LEU	0	0.037	0.019	72.526	0.000	0.000	0.000	0.000	0.000	0.000
188	A	185	SER	0	-0.035	-0.017	67.351	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	186	ILE	0	-0.010	-0.015	68.334	0.000	0.000	0.000	0.000	0.000	0.000
190	A	187	THR	0	0.008	0.010	63.794	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	188	CYS	0	-0.027	-0.007	64.464	0.000	0.000	0.000	0.000	0.000	0.000
192	A	189	GLU	-1	-0.801	-0.894	60.357	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	190	ARG	1	0.929	0.973	57.650	0.030	0.030	0.000	0.000	0.000	0.000
194	A	191	THR	0	-0.012	-0.009	61.179	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	192	THR	0	-0.041	-0.016	58.085	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:PRO)