FMO DATABASE

FMODB ID: 3983L

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	OptHSide
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	-1973558.215179
FMO2-HF: Nuclear repulsion	1902673.165119
FMO2-HF: Total energy	-70885.050059
FMO2-MP2: Total energy	-71091.19151

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.
-21.336	-11.581	11.667	-9.374	-12.05	-0.046

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 : 0.019 / q_NPA : 0.000

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	0.008	-0.004	3.802	0.172	1.657	-0.017	-0.644	-0.823	0.003
4	A	4	LEU	0	-0.011	0.004	6.109	0.130	0.130	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.006	0.004	9.779	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.014	-0.013	12.357	0.077	0.077	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.050	0.010	15.677	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.831	-0.893	18.984	-0.176	-0.176	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.026	-0.008	17.852	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.001	-0.008	23.596	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.009	0.006	27.169	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.025	0.008	30.209	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.032	-0.022	33.195	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.931	0.980	32.770	0.064	0.064	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.023	-0.004	31.785	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.022	0.008	28.156	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.005	0.010	27.006	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.019	0.006	20.419	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.002	0.007	22.275	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.070	0.025	22.188	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.026	0.011	21.130	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.026	-0.019	18.120	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.036	0.020	17.144	0.020	0.020	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.882	-0.929	17.821	0.163	0.163	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.846	0.924	9.662	-0.207	-0.207	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.016	-0.017	12.963	0.070	0.070	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.012	-0.015	12.802	0.097	0.097	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.022	0.001	13.946	0.084	0.084	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.037	-0.016	10.375	0.068	0.068	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.926	0.966	3.351	-9.569	-7.612	0.046	-1.072	-0.931	0.011
31	A	31	ILE	0	0.036	0.021	6.949	0.462	0.462	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.102	-0.047	2.311	-1.710	-1.144	4.259	-1.911	-2.915	-0.010
33	A	33	THR	0	0.009	-0.020	4.994	-0.957	-0.851	-0.001	-0.005	-0.100	0.000
34	A	34	VAL	0	0.013	0.014	6.706	-0.112	-0.112	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.016	-0.009	9.206	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.046	-0.010	12.034	0.028	0.028	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.061	0.002	15.613	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.060	0.026	18.530	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.073	-0.059	21.134	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.031	0.027	19.630	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.008	0.006	23.708	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.002	0.000	26.366	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.847	0.903	24.674	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.869	-0.945	23.990	0.020	0.020	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.023	-0.010	20.443	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.043	0.028	18.255	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.799	-0.892	19.186	0.054	0.054	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.028	-0.007	18.132	0.028	0.028	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.013	-0.019	14.750	0.028	0.028	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.883	0.940	14.153	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.035	-0.005	15.509	0.035	0.035	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.043	0.002	12.154	0.050	0.050	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.003	-0.003	9.163	0.164	0.164	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.856	0.940	7.118	-0.395	-0.395	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.839	-0.893	7.484	-0.663	-0.663	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.011	-0.011	9.967	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.035	-0.022	10.199	0.044	0.044	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.023	-0.020	13.990	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.032	0.029	17.311	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.868	0.940	19.749	0.146	0.146	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.069	0.014	23.505	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.054	-0.029	24.845	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.032	-0.035	27.783	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.779	-0.857	23.835	-0.125	-0.125	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.905	-0.961	27.364	-0.084	-0.084	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.080	-0.025	23.269	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.007	-0.004	26.933	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.009	-0.014	25.309	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.038	-0.006	20.543	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.011	-0.019	20.038	0.024	0.024	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.827	-0.908	21.591	-0.184	-0.184	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.085	-0.063	19.920	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.827	-0.877	15.834	-0.280	-0.280	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.022	-0.026	14.988	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.010	-0.001	8.906	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.871	0.947	10.298	0.952	0.952	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.017	0.003	4.110	-0.267	-0.119	0.000	-0.024	-0.124	0.000
78	A	78	GLY	0	0.042	0.035	6.374	-0.084	-0.084	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.034	-0.038	6.942	0.411	0.411	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.001	-0.003	7.510	0.262	0.262	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.772	0.893	9.986	0.341	0.341	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.020	-0.001	8.218	0.027	0.027	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.031	0.032	12.658	0.048	0.048	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.039	-0.006	13.139	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.020	-0.009	16.453	0.045	0.045	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.080	0.046	19.849	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.036	0.011	22.256	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.026	-0.005	24.071	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.012	-0.019	24.429	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.028	0.000	24.345	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.061	-0.019	27.722	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.015	-0.038	31.058	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	TRP	0	0.020	-0.002	28.758	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.007	0.015	25.619	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.830	-0.917	26.670	-0.180	-0.180	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.953	0.975	25.594	0.171	0.171	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.887	-0.945	25.833	-0.218	-0.218	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.011	-0.002	27.812	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.018	-0.018	21.869	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.032	0.013	23.179	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.040	-0.018	24.283	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.012	-0.006	22.960	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.032	-0.022	18.978	0.020	0.020	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.912	0.959	20.948	0.208	0.208	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.060	-0.026	23.560	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.004	0.002	19.286	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.914	-0.938	19.753	-0.422	-0.422	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.032	-0.014	15.367	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.810	-0.904	13.075	-0.659	-0.659	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.014	-0.008	9.610	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.007	0.002	13.879	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.033	-0.014	11.484	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.032	-0.029	16.142	0.049	0.049	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.025	-0.030	19.434	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	115	HIS	0	0.089	0.057	21.262	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.002	-0.014	24.537	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.051	-0.029	24.302	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.906	0.951	24.011	0.143	0.143	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.044	0.001	16.915	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.846	-0.903	19.177	-0.237	-0.237	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.009	-0.023	15.182	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.773	0.854	17.674	0.316	0.316	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.885	-0.931	17.789	-0.365	-0.365	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.046	-0.028	19.212	0.049	0.049	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.025	0.028	21.087	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.040	-0.025	18.927	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.828	0.919	17.013	0.430	0.430	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.017	0.001	13.670	0.025	0.025	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.035	-0.024	15.837	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.009	-0.005	11.647	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.060	0.021	16.066	0.021	0.021	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.043	0.020	15.382	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.035	0.020	17.194	0.039	0.039	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.017	0.017	20.281	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.025	0.012	19.030	0.014	0.014	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.053	-0.069	21.045	0.019	0.019	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.013	-0.002	24.411	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.000	0.012	26.168	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.010	-0.009	28.155	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.079	0.022	29.102	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.041	-0.021	31.222	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.014	0.005	29.267	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.044	-0.020	27.662	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.919	-0.948	31.115	-0.064	-0.064	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.005	-0.009	30.318	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.081	-0.029	27.313	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.019	-0.007	24.218	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.035	-0.015	23.358	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.040	-0.045	19.703	0.014	0.014	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	0.000	13.215	0.013	0.013	0.000	0.000	0.000	0.000
151	A	151	MET	0	0.002	0.012	12.312	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.045	-0.012	8.755	0.027	0.027	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.012	-0.002	6.423	0.152	0.152	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.878	-0.924	3.435	-0.666	-0.129	0.014	-0.121	-0.430	0.000
155	A	155	ILE	0	-0.024	-0.012	2.911	0.073	1.450	0.136	-0.447	-1.066	-0.002
156	A	156	ASN	0	0.004	-0.009	2.183	-9.357	-5.844	7.201	-5.227	-5.488	-0.047
157	A	157	ASP	-1	-0.865	-0.928	3.382	0.533	0.599	0.029	0.077	-0.173	-0.001
158	A	158	SER	0	-0.051	-0.032	6.498	-0.266	-0.266	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.963	-0.981	7.167	0.425	0.425	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.015	-0.001	6.841	-0.564	-0.564	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.036	0.012	6.942	0.322	0.322	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.025	-0.016	7.769	-0.387	-0.387	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.064	-0.046	7.197	0.212	0.212	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.800	-0.885	11.812	-0.345	-0.345	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.020	-0.009	11.681	0.114	0.114	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.033	0.008	16.971	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.021	-0.003	20.715	0.019	0.019	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.007	-0.014	23.752	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.894	-0.937	26.752	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.011	0.004	28.387	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.052	-0.026	26.055	0.010	0.010	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.003	-0.012	19.319	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.933	0.964	21.056	0.124	0.124	0.000	0.000	0.000	0.000
174	A	174	CYS	0	-0.085	-0.047	14.959	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.935	-0.952	16.731	-0.127	-0.127	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.930	0.958	12.767	0.022	0.022	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.020	0.014	12.959	0.038	0.038	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.866	-0.915	11.108	-0.351	-0.351	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.016	-0.002	11.591	0.066	0.066	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.045	0.019	11.385	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.873	0.952	10.961	0.296	0.296	0.000	0.000	0.000	0.000

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