FMO DATABASE

FMODB ID: JL769

Calculation Name: 5XCK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XCK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BI08

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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1973737.215749
FMO2-HF: Nuclear repulsion	1902853.226464
FMO2-HF: Total energy	-70883.989285
FMO2-MP2: Total energy	-71090.155416

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:MET)

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

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.
-16.542	-18.312	28.84	-12.689	-14.382	-0.062

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / 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	3	VAL	0	0.002	-0.007	3.802	0.292	1.752	-0.016	-0.654	-0.790	0.003
4	A	4	LEU	0	-0.008	0.001	6.133	0.090	0.090	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.002	0.005	9.803	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.019	-0.015	12.380	0.074	0.074	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.060	0.015	15.699	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.869	-0.924	19.006	-0.172	-0.172	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.011	0.017	18.028	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.018	-0.001	23.618	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.002	0.006	27.190	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.025	0.010	30.230	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.026	-0.020	33.214	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.922	0.974	32.688	0.054	0.054	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.037	-0.008	31.781	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.041	0.018	28.091	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.007	0.004	27.023	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.011	0.002	20.462	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.002	0.008	22.263	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.050	0.016	22.218	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.041	0.018	21.132	0.019	0.019	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.019	-0.016	18.105	0.023	0.023	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.027	0.011	17.168	0.028	0.028	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.882	-0.935	17.812	0.231	0.231	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.841	0.929	9.669	-0.377	-0.377	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.028	-0.029	12.965	0.094	0.094	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.019	0.015	12.774	0.106	0.106	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.040	-0.012	13.886	0.106	0.106	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.027	-0.013	10.381	0.080	0.080	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.958	0.993	3.603	-10.038	-8.096	0.032	-1.036	-0.937	0.008
31	A	31	ILE	0	0.033	0.008	6.945	0.511	0.511	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.084	-0.035	1.884	3.695	-6.934	20.781	-5.208	-4.945	-0.022
33	A	33	THR	0	0.002	-0.011	5.000	-0.966	-0.860	-0.001	-0.004	-0.101	0.000
34	A	34	VAL	0	0.012	0.014	6.716	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.017	-0.011	9.403	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.029	-0.008	12.050	0.019	0.019	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.047	0.002	15.631	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.061	0.032	18.548	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.052	-0.034	21.151	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.001	0.008	19.655	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.012	0.008	23.725	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.019	0.013	26.384	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.901	0.943	24.688	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.885	-0.948	24.003	0.047	0.047	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.005	-0.002	20.487	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.022	0.019	18.009	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.834	-0.930	19.198	0.088	0.088	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.036	-0.011	18.147	0.032	0.032	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.013	-0.022	15.109	0.034	0.034	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.863	0.932	13.913	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.035	-0.008	15.515	0.037	0.037	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.034	0.009	12.096	0.055	0.055	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.008	-0.007	9.069	0.187	0.187	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.884	0.955	7.627	-0.458	-0.458	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.866	-0.917	8.245	-0.529	-0.529	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.012	-0.013	9.974	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.044	-0.031	10.592	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.023	-0.019	13.998	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.012	0.036	17.322	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.935	0.968	19.760	0.146	0.146	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.063	0.021	23.517	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.048	-0.029	24.861	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.040	-0.036	27.789	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.787	-0.878	23.766	-0.106	-0.106	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.931	-0.971	27.379	-0.075	-0.075	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.075	-0.027	23.540	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.008	-0.006	26.942	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.023	-0.021	25.312	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.038	-0.006	20.360	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.011	0.010	20.189	0.025	0.025	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.908	-0.959	21.600	-0.177	-0.177	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.060	-0.044	19.911	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.869	-0.923	16.049	-0.266	-0.266	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.017	-0.022	14.924	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.005	0.006	8.573	0.024	0.024	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.861	0.938	10.292	1.024	1.024	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.016	0.002	4.168	-0.237	-0.093	0.000	-0.025	-0.119	0.000
78	A	78	GLY	0	0.041	0.034	6.389	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.045	-0.027	6.965	0.402	0.402	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.020	0.005	7.474	0.281	0.281	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.789	0.909	10.016	0.415	0.415	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.031	0.007	8.224	0.025	0.025	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.024	0.028	12.690	0.054	0.054	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.034	-0.001	13.377	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.004	-0.014	16.465	0.046	0.046	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.069	0.043	19.866	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.032	0.005	22.273	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.008	0.007	24.088	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.067	0.027	24.159	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.026	0.018	24.355	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.065	-0.029	27.744	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.006	-0.030	31.077	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	TRP	0	0.017	-0.010	28.765	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.003	0.012	25.629	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.831	-0.899	26.675	-0.191	-0.191	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.960	0.964	25.606	0.184	0.184	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.884	-0.939	25.839	-0.239	-0.239	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.024	-0.014	27.824	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.025	-0.023	22.118	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.037	0.013	23.195	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.040	-0.021	24.294	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.027	-0.003	22.966	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.011	0.006	19.064	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.920	0.956	20.971	0.225	0.225	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.047	-0.025	23.586	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.011	0.001	18.798	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.949	-0.954	19.787	-0.448	-0.448	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.071	-0.037	15.400	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.833	-0.927	13.108	-0.781	-0.781	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.020	-0.011	9.703	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.008	0.000	13.893	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.034	-0.017	11.562	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.039	-0.031	16.161	0.052	0.052	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.027	-0.027	19.448	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	115	HIS	0	0.086	0.053	21.282	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.002	-0.026	24.618	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.048	-0.021	24.340	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.922	0.955	24.027	0.142	0.142	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.034	0.005	16.814	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.982	-0.998	19.183	-0.241	-0.241	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.002	-0.018	15.104	-0.081	-0.081	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.925	0.961	17.659	0.336	0.336	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.890	-0.933	17.774	-0.414	-0.414	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.046	-0.028	19.197	0.056	0.056	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.037	0.030	21.082	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.049	-0.030	18.914	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.867	0.943	17.026	0.437	0.437	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.025	0.011	13.606	0.037	0.037	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.043	-0.020	15.842	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.001	-0.004	11.587	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.070	0.029	16.068	0.026	0.026	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.048	0.021	15.359	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.032	0.014	17.198	0.043	0.043	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.003	-0.007	20.281	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.026	0.015	19.046	0.016	0.016	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.061	-0.081	21.045	0.022	0.022	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.018	-0.004	24.409	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.012	0.022	26.195	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.016	-0.010	28.179	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.064	0.012	28.979	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.044	-0.021	31.245	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.009	0.010	29.090	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.043	-0.021	27.686	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.920	-0.950	31.115	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.005	-0.003	30.232	0.012	0.012	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.081	-0.029	27.354	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.033	-0.015	23.924	0.011	0.011	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.024	-0.011	23.228	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.048	-0.039	19.453	0.015	0.015	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.013	0.007	13.002	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.009	0.008	12.307	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.057	-0.013	8.497	0.047	0.047	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.007	-0.003	6.523	0.139	0.139	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.918	-0.965	3.288	-0.256	0.763	0.043	-0.306	-0.757	-0.001
155	A	155	ILE	0	-0.023	-0.008	2.884	0.090	1.427	0.125	-0.426	-1.036	-0.001
156	A	156	ASN	0	0.039	0.011	2.158	-9.967	-7.055	7.814	-5.238	-5.488	-0.048
157	A	157	ASP	-1	-0.849	-0.909	3.189	0.554	0.493	0.062	0.208	-0.209	-0.001
158	A	158	SER	0	-0.060	-0.058	6.552	-0.191	-0.191	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.979	-0.995	7.210	0.131	0.131	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.033	-0.005	6.492	-0.725	-0.725	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.041	0.030	6.930	0.364	0.364	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.019	-0.014	7.768	-0.391	-0.391	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.020	-0.007	6.825	0.247	0.247	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.802	-0.905	11.687	-0.339	-0.339	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.029	-0.007	11.527	0.122	0.122	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.031	0.013	16.782	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.004	-0.001	20.528	0.022	0.022	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.019	-0.012	23.540	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.890	-0.919	26.558	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.012	0.006	28.147	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.049	-0.040	25.823	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.018	-0.020	19.130	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.908	0.953	20.896	0.100	0.100	0.000	0.000	0.000	0.000
174	A	174	CYS	0	-0.079	-0.035	14.708	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.915	-0.942	16.620	-0.137	-0.137	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.895	0.926	12.846	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.025	0.021	12.934	0.037	0.037	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.869	-0.933	11.346	-0.445	-0.445	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.006	-0.016	11.719	0.089	0.089	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.041	0.007	11.272	-0.164	-0.164	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.887	0.959	10.696	0.583	0.583	0.000	0.000	0.000	0.000

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