FMO DATABASE

FMODB ID: R9N48

Calculation Name: 3WY8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WY8

Chain ID: A

ChEMBL ID:

UniProt ID: K7ZK39

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2457015.271415
FMO2-HF: Nuclear repulsion	2376093.855605
FMO2-HF: Total energy	-80921.41581
FMO2-MP2: Total energy	-81155.270534

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:1:VAL)

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

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.
-8.706	-3.867	9.648	-6.698	-7.785	-0.046

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.027

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	3	GLN	0	-0.013	-0.003	2.793	-2.916	0.859	0.469	-1.933	-2.310	-0.004
4	A	4	SER	0	0.009	0.002	4.872	0.071	0.112	-0.001	-0.008	-0.031	0.000
5	A	5	GLU	-1	-0.772	-0.845	6.504	-1.567	-1.567	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.030	0.017	9.995	0.090	0.090	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.004	-0.016	13.406	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.008	0.016	12.666	0.037	0.037	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.930	0.979	15.736	0.220	0.220	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.857	0.933	16.058	0.449	0.449	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.010	-0.001	13.549	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.031	0.005	17.587	0.023	0.023	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.819	0.932	18.875	0.237	0.237	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.032	-0.016	20.404	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.020	0.004	23.364	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.020	-0.017	24.146	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.005	-0.002	28.819	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.007	-0.004	28.431	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.102	0.063	31.899	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.058	-0.027	34.293	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.034	0.000	31.880	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.023	-0.013	30.613	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.018	0.016	25.563	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.014	-0.017	21.839	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.142	-0.050	20.258	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.013	0.010	16.470	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.068	0.029	18.515	0.017	0.017	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.013	-0.015	17.613	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.018	0.012	19.511	0.033	0.033	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.039	-0.025	20.875	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.006	-0.020	23.243	0.018	0.018	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.021	0.029	25.775	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.028	0.024	29.147	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.041	0.033	30.854	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.853	0.928	29.432	0.139	0.139	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.019	-0.024	29.253	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.015	0.009	26.259	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.021	-0.014	22.605	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.036	-0.017	19.772	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.037	0.000	20.168	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.024	0.020	19.289	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.041	0.022	21.179	0.014	0.014	0.000	0.000	0.000	0.000
43	A	43	HIS	1	0.864	0.897	19.392	0.273	0.273	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.043	-0.024	24.280	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.009	-0.021	27.642	0.013	0.013	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.805	-0.907	28.242	-0.115	-0.115	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.024	0.018	28.377	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.020	-0.009	29.414	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.015	-0.007	32.300	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.019	-0.002	34.505	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.015	-0.011	30.721	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.032	-0.022	30.055	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.022	0.009	32.216	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.002	-0.008	32.954	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.022	0.006	24.907	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.020	0.001	27.840	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.010	0.015	20.629	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.008	-0.021	23.267	0.021	0.021	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.007	0.004	21.082	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.023	-0.024	18.409	0.021	0.021	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.083	-0.054	19.490	0.016	0.016	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.011	0.003	17.221	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.031	-0.020	19.451	0.012	0.012	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.055	0.039	22.032	0.018	0.018	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.041	-0.008	23.435	0.010	0.010	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.032	-0.010	23.637	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	68	PRO	0	-0.023	-0.001	22.281	0.015	0.015	0.000	0.000	0.000	0.000
68	A	69	TYR	0	0.037	0.012	22.069	0.010	0.010	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.033	0.027	26.494	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.928	0.948	26.933	0.132	0.132	0.000	0.000	0.000	0.000
71	A	72	TRP	0	-0.009	-0.009	27.201	0.013	0.013	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.058	0.028	29.081	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.009	0.002	30.269	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.877	0.941	31.874	0.132	0.132	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.003	0.005	33.359	0.008	0.008	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.002	-0.012	29.458	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	78	TYR	0	0.001	-0.002	29.738	0.010	0.010	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.059	0.012	28.052	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.006	0.023	26.907	0.012	0.012	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.059	0.016	30.025	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	GLN	0	0.025	0.011	29.168	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	TRP	0	-0.031	-0.001	24.754	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.020	-0.008	28.972	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.011	-0.001	31.994	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.039	-0.031	31.842	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.046	0.044	28.790	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.001	-0.005	26.311	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	89	MET	0	0.049	0.016	20.666	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.010	0.009	21.917	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.063	-0.062	23.054	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.709	-0.781	20.608	-0.253	-0.253	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.123	-0.080	20.592	-0.044	-0.044	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.011	0.005	22.555	0.025	0.025	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.006	-0.018	23.010	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.043	0.038	26.301	0.018	0.018	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.035	-0.023	28.048	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.033	-0.005	27.639	0.006	0.006	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.010	-0.019	31.062	0.013	0.013	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.006	-0.008	32.800	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.003	0.014	30.625	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.014	-0.022	33.975	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.049	0.034	36.711	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.048	-0.015	32.659	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.917	0.941	31.857	0.122	0.122	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.059	0.033	24.692	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.010	-0.012	26.011	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.846	-0.912	27.046	-0.138	-0.138	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.020	0.011	27.260	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.059	-0.053	22.725	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.024	0.031	22.387	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.057	-0.028	21.864	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.010	0.023	17.221	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.063	0.040	20.082	0.022	0.022	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.024	-0.017	19.771	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.010	0.000	19.180	0.033	0.033	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.027	0.009	20.611	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.037	-0.039	22.841	0.014	0.014	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.017	0.037	18.943	0.014	0.014	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.045	0.028	18.390	0.009	0.009	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.821	0.881	17.105	0.091	0.091	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.004	0.004	13.803	0.027	0.027	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.012	0.003	13.336	0.042	0.042	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.006	-0.010	8.211	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.015	-0.021	7.915	0.085	0.085	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.830	0.913	4.458	1.430	1.556	-0.001	-0.008	-0.116	0.000
126	A	127	SER	0	-0.040	-0.020	7.263	0.462	0.462	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.036	-0.004	8.310	-0.359	-0.359	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.002	-0.013	10.651	0.126	0.126	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.037	-0.040	12.810	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.055	-0.008	12.023	0.048	0.048	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.020	-0.023	15.344	0.021	0.021	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.018	0.032	17.524	0.038	0.038	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.061	0.051	16.733	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.032	0.012	12.917	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.055	-0.031	9.634	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.065	0.014	15.508	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.028	0.030	17.044	0.019	0.019	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.802	-0.869	18.077	-0.240	-0.240	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.043	0.019	14.837	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.030	0.014	11.529	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.815	0.894	9.234	0.599	0.599	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.014	-0.055	5.508	-0.123	-0.123	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.072	0.007	4.653	-1.024	-0.892	-0.002	-0.052	-0.078	0.000
144	A	145	SER	0	0.005	-0.003	2.033	-2.934	-3.518	7.258	-3.183	-3.491	-0.023
145	A	146	GLY	0	0.038	0.025	2.348	-3.669	-2.460	1.927	-1.493	-1.643	-0.019
146	A	147	THR	0	0.005	-0.004	4.829	-0.145	-0.127	-0.001	-0.006	-0.010	0.000
147	A	148	ALA	0	-0.024	0.008	8.568	0.030	0.030	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.019	-0.004	10.791	0.122	0.122	0.000	0.000	0.000	0.000
149	A	150	ASN	0	0.071	0.022	13.133	-0.084	-0.084	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.702	-0.798	15.422	-0.096	-0.096	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.043	-0.027	15.770	0.010	0.010	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.020	-0.008	16.372	0.022	0.022	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.029	-0.012	20.559	0.006	0.006	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.030	0.017	21.002	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.024	0.009	22.001	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	PHE	0	0.000	-0.001	21.408	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.028	-0.011	21.486	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.008	0.000	17.143	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.005	-0.001	13.549	0.077	0.077	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.048	0.016	11.663	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.010	-0.002	6.169	0.101	0.101	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.041	0.013	3.830	-0.088	0.034	-0.001	-0.015	-0.106	0.000
163	A	165	ASN	0	0.052	0.001	6.559	0.195	0.195	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.034	-0.018	8.834	0.174	0.174	0.000	0.000	0.000	0.000
165	A	167	THR	0	0.043	0.018	11.192	0.021	0.021	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.067	0.034	14.741	-0.051	-0.051	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.041	0.028	17.765	0.004	0.004	0.000	0.000	0.000	0.000
168	A	170	SER	0	-0.049	-0.028	13.235	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	171	SER	0	0.040	0.012	15.224	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.027	-0.002	17.244	0.020	0.020	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.000	-0.006	14.612	0.012	0.012	0.000	0.000	0.000	0.000
172	A	174	PRO	0	-0.058	-0.009	13.796	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	175	TRP	0	-0.005	-0.017	11.323	-0.181	-0.181	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.026	-0.025	11.333	0.160	0.160	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.026	0.009	10.829	-0.134	-0.134	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.026	-0.010	10.627	0.046	0.046	0.000	0.000	0.000	0.000
177	A	179	ASN	0	0.021	-0.005	6.557	-0.183	-0.183	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.048	0.024	7.420	-0.131	-0.131	0.000	0.000	0.000	0.000
179	A	181	SER	0	0.009	0.013	10.114	0.044	0.044	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.049	-0.035	12.278	0.086	0.086	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.030	0.032	13.753	0.058	0.058	0.000	0.000	0.000	0.000
182	A	184	TYR	0	0.002	-0.004	15.029	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.007	0.011	15.588	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.040	-0.035	15.558	0.047	0.047	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.055	0.019	14.176	0.019	0.019	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.021	-0.008	15.148	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.020	0.034	11.658	-0.049	-0.049	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.030	-0.045	14.359	0.063	0.063	0.000	0.000	0.000	0.000
189	A	191	TYR	0	-0.024	-0.046	15.832	0.018	0.018	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.096	0.037	14.633	-0.064	-0.064	0.000	0.000	0.000	0.000
191	A	193	TYR	0	-0.046	-0.026	15.307	0.032	0.032	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.041	0.011	17.341	0.035	0.035	0.000	0.000	0.000	0.000
193	A	195	SER	0	-0.039	-0.029	16.763	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.037	-0.032	14.420	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.004	0.030	12.885	0.043	0.043	0.000	0.000	0.000	0.000
196	A	198	SER	0	0.021	0.011	9.554	-0.121	-0.121	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.064	-0.050	8.579	0.059	0.059	0.000	0.000	0.000	0.000
198	A	200	MET	0	-0.028	0.017	9.344	0.087	0.087	0.000	0.000	0.000	0.000
199	A	201	TYR	0	0.045	0.017	10.673	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.067	0.034	13.470	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	203	PRO	0	-0.022	0.002	15.476	0.036	0.036	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.003	-0.017	17.988	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	205	TRP	0	-0.020	-0.007	19.052	0.014	0.014	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.082	0.041	20.986	0.007	0.007	0.000	0.000	0.000	0.000
205	A	207	THR	0	0.035	0.012	24.411	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.022	0.039	27.517	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.021	0.015	22.085	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	GLN	0	0.029	0.018	25.793	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	SER	0	-0.017	-0.021	26.931	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.044	-0.020	27.340	0.005	0.005	0.000	0.000	0.000	0.000
211	A	213	TYR	0	-0.048	-0.038	25.603	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.003	-0.012	27.717	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	215	THR	0	0.011	0.011	30.944	0.007	0.007	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.015	0.016	29.088	0.004	0.004	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.002	-0.012	29.032	0.003	0.003	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.032	0.011	30.770	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.039	-0.005	33.862	0.004	0.004	0.000	0.000	0.000	0.000

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