FMO DATABASE

FMODB ID: 98V62

Calculation Name: 3BHW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3BHW

Chain ID: A

ChEMBL ID:

UniProt ID: Q2W5N3

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

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	-2281151.466222
FMO2-HF: Nuclear repulsion	2201270.315071
FMO2-HF: Total energy	-79881.151151
FMO2-MP2: Total energy	-80111.268137

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:PRO)

Summations of interaction energy for fragment #1(A:4: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.
-12.413	-0.758	2.176	-5.988	-7.845	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.016

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	TYR	0	-0.078	-0.087	3.514	-1.000	1.275	-0.005	-1.066	-1.205	0.007
4	A	7	LYS	1	1.020	0.997	2.801	-1.405	0.702	0.171	-0.822	-1.456	-0.002
5	A	8	ALA	0	0.019	-0.006	4.888	0.127	0.167	-0.001	-0.003	-0.036	0.000
6	A	9	ASP	-1	-0.881	-0.930	7.610	-0.280	-0.280	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.009	-0.002	9.671	0.084	0.084	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.028	-0.001	11.956	0.050	0.050	0.000	0.000	0.000	0.000
9	A	12	GLY	0	-0.070	-0.025	13.624	0.041	0.041	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.035	-0.030	15.379	0.035	0.035	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.009	0.006	17.485	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.033	-0.021	19.561	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.859	0.948	21.681	0.124	0.124	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.084	0.038	24.371	0.003	0.003	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.017	0.006	26.645	0.003	0.003	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.827	-0.937	24.842	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.008	-0.004	22.894	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.786	0.891	24.753	0.085	0.085	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.020	0.011	27.985	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.035	-0.023	21.929	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.031	0.006	25.257	0.002	0.002	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.014	-0.011	26.078	0.004	0.004	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.021	0.009	26.475	0.003	0.003	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.061	-0.030	21.528	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.077	-0.036	25.738	0.003	0.003	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.999	-0.974	28.910	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.009	0.025	27.829	0.003	0.003	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.025	-0.021	26.412	0.004	0.004	0.000	0.000	0.000	0.000
29	A	32	THR	0	0.043	0.013	26.344	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.889	-0.956	22.138	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.919	-0.964	24.023	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	35	GLN	0	-0.008	0.001	26.495	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	TRP	0	-0.011	0.002	20.515	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.829	0.874	21.276	0.013	0.013	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.046	0.025	24.922	0.000	0.000	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.073	0.039	27.896	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.111	-0.055	22.379	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.819	-0.895	23.553	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.046	-0.008	27.252	0.002	0.002	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.871	-0.934	30.942	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	44	ASN	0	-0.039	-0.009	29.779	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.078	0.033	28.284	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.049	-0.033	24.322	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.009	0.013	28.931	0.000	0.000	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.856	0.943	23.556	0.080	0.080	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.924	0.950	30.097	0.048	0.048	0.000	0.000	0.000	0.000
47	A	50	SER	0	0.037	0.019	29.261	0.003	0.003	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.083	0.033	26.734	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.009	0.009	24.795	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.062	-0.041	20.096	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	54	ALA	0	-0.029	-0.009	20.252	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.949	0.965	20.209	0.018	0.018	0.000	0.000	0.000	0.000
53	A	56	ARG	1	1.009	1.016	13.545	0.114	0.114	0.000	0.000	0.000	0.000
54	A	57	GLN	0	0.001	0.003	16.508	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.101	0.045	18.477	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.031	-0.025	15.940	0.003	0.003	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.046	-0.005	12.860	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	61	MET	0	-0.040	-0.013	15.512	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	62	ARG	1	1.037	1.018	18.700	0.069	0.069	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.027	-0.001	13.057	0.012	0.012	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.842	0.898	14.896	0.255	0.255	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.008	0.017	16.116	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.952	-0.946	15.183	-0.116	-0.116	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.056	-0.025	13.465	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	68	MET	0	-0.063	-0.012	16.237	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.059	0.032	19.948	0.008	0.008	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.057	0.011	23.166	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.857	-0.932	26.500	-0.085	-0.085	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.005	-0.005	22.438	0.001	0.001	0.000	0.000	0.000	0.000
70	A	73	TRP	0	0.004	-0.017	21.302	0.005	0.005	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.046	0.016	25.924	0.005	0.005	0.000	0.000	0.000	0.000
72	A	75	MET	0	-0.028	-0.002	27.643	0.000	0.000	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.061	-0.026	24.247	0.001	0.001	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.809	0.871	27.654	0.065	0.065	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.786	-0.868	30.193	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.008	0.032	31.685	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.050	0.014	32.992	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	81	THR	0	0.029	-0.001	31.829	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	82	GLN	0	0.026	0.009	29.839	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.025	0.014	29.465	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.057	0.038	28.311	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.012	-0.010	25.189	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	86	GLN	0	0.026	0.017	24.606	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.057	0.042	23.934	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.002	-0.002	21.283	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	89	PHE	0	-0.034	-0.026	19.469	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.021	0.012	19.165	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.040	0.023	17.925	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.057	-0.036	15.972	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.051	-0.039	14.443	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.774	0.855	13.718	0.158	0.158	0.000	0.000	0.000	0.000
92	A	95	HIS	0	-0.012	0.013	11.013	-0.088	-0.088	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.022	-0.013	9.773	-0.149	-0.149	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.073	0.035	7.736	0.128	0.128	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.031	0.006	7.919	0.061	0.061	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.010	0.009	9.603	0.113	0.113	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.052	0.014	12.818	0.059	0.059	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.690	-0.807	11.128	-0.667	-0.667	0.000	0.000	0.000	0.000
99	A	102	PHE	0	-0.015	0.007	13.555	0.066	0.066	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.009	-0.007	15.324	0.051	0.051	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.851	-0.942	16.327	-0.265	-0.265	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.035	-0.024	13.961	0.028	0.028	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.028	0.007	16.896	0.021	0.021	0.000	0.000	0.000	0.000
104	A	107	VAL	0	-0.018	-0.018	19.357	0.029	0.029	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.802	0.891	20.622	0.231	0.231	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.910	-0.953	22.712	-0.127	-0.127	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.014	0.003	23.572	0.015	0.015	0.000	0.000	0.000	0.000
108	A	111	PHE	0	-0.096	-0.056	25.306	0.016	0.016	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.953	0.978	28.096	0.104	0.104	0.000	0.000	0.000	0.000
110	A	113	MET	0	-0.032	0.014	29.207	0.005	0.005	0.000	0.000	0.000	0.000
111	A	114	PHE	0	0.032	0.006	31.494	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.870	0.925	33.831	0.069	0.069	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.045	0.029	28.580	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.865	-0.940	28.154	-0.109	-0.109	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.029	0.021	20.697	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	119	PRO	0	0.042	0.030	23.990	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.919	0.936	20.650	0.149	0.149	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.973	1.003	20.567	0.099	0.099	0.000	0.000	0.000	0.000
119	A	122	MET	0	-0.008	-0.003	20.550	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	123	TRP	0	0.002	-0.007	12.526	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.888	-0.945	15.917	-0.212	-0.212	0.000	0.000	0.000	0.000
122	A	125	GLN	0	0.030	0.006	16.230	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	126	TYR	0	-0.038	-0.039	11.493	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.004	-0.007	10.475	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.902	-0.947	11.750	-0.193	-0.193	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.005	-0.009	13.331	0.020	0.020	0.000	0.000	0.000	0.000
127	A	130	CYS	0	-0.110	-0.052	8.436	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.902	0.926	7.664	0.278	0.278	0.000	0.000	0.000	0.000
129	A	132	ASN	0	-0.042	-0.002	9.143	0.084	0.084	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.903	0.951	9.102	0.589	0.589	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.822	-0.904	3.103	-5.822	-2.547	0.225	-1.894	-1.606	-0.015
132	A	135	PRO	0	0.026	0.010	5.877	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.009	0.001	2.426	-0.863	0.410	0.700	-0.703	-1.270	-0.002
134	A	137	MET	0	-0.053	-0.004	2.593	-3.705	-1.521	0.975	-1.405	-1.755	-0.018
135	A	138	PRO	0	0.001	0.007	2.974	-0.113	0.381	0.112	-0.094	-0.512	0.001
136	A	139	VAL	0	0.026	0.008	5.383	-0.004	0.003	-0.001	-0.001	-0.005	0.000
137	A	140	TRP	0	-0.008	0.007	9.191	-0.086	-0.086	0.000	0.000	0.000	0.000
138	A	141	GLN	0	0.039	0.005	11.974	0.034	0.034	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.798	-0.895	15.114	-0.132	-0.132	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.055	-0.026	17.611	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	144	THR	0	0.011	-0.012	12.041	0.005	0.005	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.036	0.031	13.899	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.022	-0.008	14.827	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.946	0.979	17.063	0.115	0.115	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.020	-0.003	10.714	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.021	0.020	14.982	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.829	-0.914	17.160	-0.143	-0.143	0.000	0.000	0.000	0.000
148	A	151	CYS	0	-0.174	-0.070	16.155	0.016	0.016	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.067	0.032	14.385	0.004	0.004	0.000	0.000	0.000	0.000
150	A	153	TYR	0	0.006	-0.020	17.444	0.007	0.007	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.892	0.954	20.203	0.174	0.174	0.000	0.000	0.000	0.000
152	A	155	ILE	0	0.010	0.006	17.159	0.011	0.011	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.005	-0.001	19.750	0.011	0.011	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.026	-0.008	22.662	0.012	0.012	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.825	-0.933	22.914	-0.149	-0.149	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.051	-0.014	22.951	0.009	0.009	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.019	0.016	25.858	0.007	0.007	0.000	0.000	0.000	0.000
158	A	161	TYR	0	-0.053	-0.042	23.383	0.008	0.008	0.000	0.000	0.000	0.000
159	A	162	ILE	0	0.023	0.020	23.141	0.004	0.004	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.014	-0.006	27.310	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.742	-0.847	29.221	-0.086	-0.086	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.068	-0.036	29.801	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.793	0.857	29.846	0.098	0.098	0.000	0.000	0.000	0.000
164	A	167	THR	0	0.020	0.015	30.729	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.001	0.002	25.429	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.918	0.973	27.631	0.091	0.091	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.009	0.004	24.315	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.902	0.946	28.570	0.101	0.101	0.000	0.000	0.000	0.000
169	A	172	SER	0	0.019	0.006	28.835	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.000	0.010	26.603	0.008	0.008	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.966	0.994	28.983	0.087	0.087	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.031	0.015	25.491	0.003	0.003	0.000	0.000	0.000	0.000
173	A	176	SER	0	-0.041	-0.028	29.039	0.009	0.009	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.010	-0.018	30.122	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.868	-0.939	31.316	-0.083	-0.083	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.018	0.015	25.330	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.047	-0.038	25.663	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	181	SER	0	-0.036	-0.008	27.609	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	182	TYR	0	0.094	0.051	22.312	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	183	LEU	0	0.003	-0.004	21.181	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.905	0.950	23.879	0.105	0.105	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.904	-0.944	26.196	-0.082	-0.082	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.045	-0.020	22.581	0.009	0.009	0.000	0.000	0.000	0.000
184	A	187	ASN	0	-0.011	-0.001	21.882	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.768	-0.853	18.210	-0.238	-0.238	0.000	0.000	0.000	0.000
186	A	189	GLN	0	-0.041	-0.043	18.768	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	190	TYR	0	-0.020	-0.020	12.686	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	191	VAL	0	0.085	0.029	16.826	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	192	ILE	0	-0.035	-0.007	18.739	0.011	0.011	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.890	0.951	18.476	0.242	0.242	0.000	0.000	0.000	0.000
191	A	194	CYS	0	-0.022	0.009	16.733	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.008	0.017	19.382	0.008	0.008	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.039	-0.023	21.754	0.020	0.020	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.017	-0.002	21.083	0.001	0.001	0.000	0.000	0.000	0.000
195	A	198	SER	0	-0.002	-0.001	24.533	0.007	0.007	0.000	0.000	0.000	0.000

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