FMO DATABASE

FMODB ID: LZ649

Calculation Name: 5EIQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EIQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IYS5

Base Structure: X-ray

Registration Date: 2023-06-26

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1795468.128277
FMO2-HF: Nuclear repulsion	1723200.997348
FMO2-HF: Total energy	-72267.130929
FMO2-MP2: Total energy	-72478.850605

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:SER)

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

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.
-6.7	-3.773	0.155	-1.193	-1.889	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.008

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	HIS	1	0.933	0.975	3.212	-7.389	-4.563	0.156	-1.189	-1.793	0.006
4	A	6	PRO	0	0.036	0.016	6.143	0.069	0.069	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.923	0.977	9.523	0.047	0.047	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.005	0.017	12.603	0.006	0.006	0.000	0.000	0.000	0.000
7	A	9	TRP	0	-0.032	-0.013	15.040	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.004	-0.015	18.743	0.011	0.011	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.015	0.006	21.592	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.004	-0.009	25.145	0.003	0.003	0.000	0.000	0.000	0.000
11	A	13	GLN	0	-0.025	0.010	28.649	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.042	0.017	31.471	0.001	0.001	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.035	0.011	32.898	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.016	-0.013	29.222	0.001	0.001	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.011	0.005	31.953	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.020	-0.013	35.066	0.000	0.000	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.054	0.030	37.722	0.000	0.000	0.000	0.000	0.000	0.000
18	A	20	PRO	0	-0.050	-0.039	39.757	0.002	0.002	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.035	0.027	39.850	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.046	-0.010	36.630	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	ASN	0	0.035	0.022	35.778	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.006	-0.006	30.477	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.036	-0.011	28.027	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.005	0.001	25.181	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.874	0.929	23.794	-0.058	-0.058	0.000	0.000	0.000	0.000
26	A	28	CYS	0	-0.013	0.010	18.037	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.883	0.946	17.935	-0.099	-0.099	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.014	0.006	12.897	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.039	-0.018	10.883	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.017	0.005	7.395	0.214	0.214	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.014	0.006	12.349	0.018	0.018	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.027	-0.015	12.109	0.118	0.118	0.000	0.000	0.000	0.000
33	A	35	TRP	0	0.039	0.015	13.176	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.838	0.901	14.292	-0.186	-0.186	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.010	-0.029	14.684	0.039	0.039	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.019	0.001	16.925	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.019	-0.010	18.418	0.001	0.001	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.006	-0.007	16.158	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.886	0.970	21.002	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	42	PRO	0	-0.044	-0.042	22.517	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	43	GLY	0	-0.010	-0.003	22.354	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.857	-0.921	22.311	0.026	0.026	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.018	-0.015	17.377	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.007	-0.005	18.071	0.004	0.004	0.000	0.000	0.000	0.000
45	A	47	PRO	0	-0.055	-0.028	18.356	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.049	0.045	20.750	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.020	-0.016	23.213	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.033	-0.029	19.596	0.008	0.008	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.942	0.980	20.127	-0.096	-0.096	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.759	-0.841	18.978	0.166	0.166	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.037	-0.031	18.597	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.040	-0.009	17.172	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.068	0.041	17.403	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.830	-0.914	15.341	0.195	0.195	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.057	-0.029	17.032	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.005	0.016	19.765	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.876	-0.939	21.419	0.064	0.064	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.017	-0.025	20.491	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	PHE	0	0.013	0.007	26.427	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.034	-0.016	28.503	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.918	-0.969	31.958	0.034	0.034	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.967	-0.979	35.590	0.022	0.022	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.058	-0.013	33.924	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.098	0.049	36.399	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.018	-0.021	35.838	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.019	0.008	34.277	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	GLN	0	0.041	0.021	31.492	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.057	0.053	31.010	0.003	0.003	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.010	0.005	29.727	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.077	-0.077	25.039	0.002	0.002	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.030	-0.038	23.615	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.933	0.971	17.762	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	76	CYS	0	-0.011	0.015	13.184	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	77	TYR	0	0.019	-0.021	9.134	0.037	0.037	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.934	0.960	9.928	-0.226	-0.226	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.895	0.948	7.954	-0.963	-0.963	0.000	0.000	0.000	0.000
77	A	80	PRO	0	0.010	-0.011	9.787	0.030	0.030	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.885	-0.937	8.105	1.198	1.198	0.000	0.000	0.000	0.000
79	A	82	TRP	0	-0.099	-0.035	5.726	0.119	0.220	-0.001	-0.004	-0.096	0.000
80	A	83	GLY	0	0.051	0.021	6.402	-0.266	-0.266	0.000	0.000	0.000	0.000
81	A	84	PRO	0	0.031	0.001	8.364	0.126	0.126	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.022	0.008	11.705	0.065	0.065	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.061	-0.018	5.552	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	87	TRP	0	0.029	0.015	8.906	0.202	0.202	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.031	-0.015	8.256	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.049	-0.019	7.591	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	90	PRO	0	0.072	0.008	10.691	0.039	0.039	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.021	0.001	14.360	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.884	-0.935	17.066	0.026	0.026	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.034	-0.025	19.775	0.004	0.004	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.000	0.023	22.622	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.886	-0.939	25.293	0.024	0.024	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.027	-0.007	28.472	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.037	-0.025	30.842	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.028	0.013	34.417	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.057	-0.043	36.991	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.822	-0.927	40.450	0.018	0.018	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.959	-0.975	43.698	0.013	0.013	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.050	-0.023	39.363	0.000	0.000	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.006	-0.008	40.012	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	104	ARG	1	1.026	1.035	43.238	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	105	PRO	0	-0.055	-0.005	44.725	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.083	-0.048	45.712	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.043	-0.005	47.658	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.011	0.005	48.875	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.045	0.021	51.494	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.077	-0.046	47.548	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.002	-0.002	50.473	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.024	0.016	52.585	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	PRO	0	-0.032	-0.015	54.191	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.021	0.008	56.440	0.000	0.000	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.020	-0.008	58.602	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.048	0.016	61.202	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	PRO	0	-0.016	-0.015	63.752	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.025	0.017	65.237	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.016	0.025	61.057	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	ASN	0	-0.005	-0.028	57.288	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.032	0.026	56.150	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.001	0.008	50.301	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.016	0.018	51.700	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.872	0.929	43.164	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	125	CYS	0	-0.049	0.006	46.941	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.008	-0.015	42.884	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.075	0.039	41.416	0.000	0.000	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.911	0.943	37.291	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.036	0.025	34.815	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.912	0.947	31.024	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.028	-0.022	31.566	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	MET	0	0.035	0.041	35.947	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	SER	0	-0.002	-0.003	39.424	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	PHE	0	0.016	0.000	40.803	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	VAL	0	0.003	-0.004	45.537	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.015	0.001	49.281	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.039	0.006	52.105	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.923	0.957	55.637	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.904	-0.959	59.090	0.009	0.009	0.000	0.000	0.000	0.000
137	A	140	GLY	0	-0.003	-0.004	61.683	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.090	-0.046	60.576	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.018	0.012	60.165	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	ALA	0	-0.006	0.005	57.760	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	PRO	0	0.012	0.008	53.111	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.045	-0.022	55.275	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	GLN	0	-0.048	-0.036	51.374	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	TYR	0	0.047	0.023	43.656	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.902	0.952	44.093	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	149	HIS	0	-0.014	0.018	37.973	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	SER	0	-0.034	-0.041	39.675	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.043	0.034	34.115	0.001	0.001	0.000	0.000	0.000	0.000
149	A	152	GLN	0	0.032	0.003	34.907	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	PRO	0	-0.002	0.017	35.609	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	TRP	0	0.000	-0.026	37.919	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	ALA	0	0.017	0.041	41.688	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.775	-0.873	44.487	0.011	0.011	0.000	0.000	0.000	0.000
154	A	157	PHE	0	-0.027	-0.032	47.267	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.007	-0.001	50.654	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	LEU	0	0.010	0.017	53.362	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.028	0.000	57.012	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.059	0.030	59.951	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.018	-0.019	62.528	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.909	0.944	62.004	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	164	ALA	0	-0.004	0.023	60.557	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	PRO	0	0.015	0.013	61.247	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.029	0.017	62.635	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	THR	0	0.000	0.007	59.971	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.011	-0.022	55.602	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	SER	0	0.033	0.017	53.998	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	TYR	0	0.074	0.038	47.943	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	TYR	0	-0.044	-0.058	40.683	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	HIS	0	0.014	0.008	43.156	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	174	THR	0	0.035	0.004	38.355	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	PRO	0	-0.054	-0.021	37.239	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	SER	0	0.002	0.006	36.912	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.014	0.016	39.620	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	178	PRO	0	0.031	0.014	37.717	0.001	0.001	0.000	0.000	0.000	0.000
175	A	179	TYR	0	0.044	0.011	40.484	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	VAL	0	0.037	0.021	40.051	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.027	-0.019	42.928	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.017	0.009	44.294	0.000	0.000	0.000	0.000	0.000	0.000
179	A	183	GLN	0	0.070	0.045	45.599	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	ARG	1	0.947	0.963	48.325	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	185	SER	0	-0.017	-0.004	49.698	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	GLU	-1	-0.974	-0.989	50.855	0.008	0.008	0.000	0.000	0.000	0.000
183	A	187	VAL	0	-0.019	-0.016	53.624	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	LEU	0	0.003	0.009	53.928	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	VAL	0	-0.005	-0.006	56.949	0.000	0.000	0.000	0.000	0.000	0.000
186	A	190	ILE	0	-0.011	0.003	57.311	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:3:SER)