FMO DATABASE

FMODB ID: LZ9M9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1974295.541581
FMO2-HF: Nuclear repulsion	1903409.781896
FMO2-HF: Total energy	-70885.759684
FMO2-MP2: Total energy	-71091.833638

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.
-38.239	-37.333	27.039	-13.763	-14.181	-0.016

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 : 0.031 / q_NPA : 0.012

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	-0.009	-0.004	3.863	0.702	2.027	-0.011	-0.581	-0.733	0.002
4	A	4	LEU	0	-0.009	0.002	6.429	0.188	0.188	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.019	0.005	10.159	-0.060	-0.060	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.014	-0.008	13.022	0.076	0.076	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.089	0.036	16.426	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.805	-0.885	19.904	-0.174	-0.174	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.008	0.011	18.231	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.020	-0.010	24.228	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.026	0.008	27.782	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.004	0.004	30.972	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.032	-0.021	34.079	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.940	0.993	33.483	0.067	0.067	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.017	-0.012	32.159	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.016	0.015	28.554	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.020	0.010	26.918	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.022	0.015	20.393	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.000	0.008	22.466	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.012	-0.011	22.109	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.050	0.014	21.019	0.017	0.017	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.021	-0.014	17.962	0.015	0.015	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.028	0.018	17.069	0.027	0.027	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.824	-0.896	17.595	0.193	0.193	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.878	0.953	9.381	-0.232	-0.232	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.002	0.001	12.857	0.078	0.078	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.016	-0.029	12.719	0.148	0.148	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.065	-0.040	14.161	0.094	0.094	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.020	-0.003	10.666	0.069	0.069	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.845	0.903	1.956	-23.364	-26.474	11.611	-4.766	-3.735	0.056
31	A	31	ILE	0	0.034	0.025	6.605	1.117	1.117	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.078	-0.028	1.847	-4.698	-8.728	11.376	-4.132	-3.214	-0.034
33	A	33	THR	0	0.006	-0.027	5.085	-0.855	-0.773	-0.001	-0.003	-0.077	0.000
34	A	34	VAL	0	0.005	0.009	7.360	-0.095	-0.095	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.001	0.002	9.901	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.074	-0.027	12.745	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.023	-0.002	16.252	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.068	0.034	19.466	0.016	0.016	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.088	-0.075	21.769	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.020	0.004	20.243	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.014	0.002	24.108	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.009	0.001	26.601	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.800	0.875	24.765	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.802	-0.908	23.731	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.030	0.000	20.602	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.029	0.018	18.279	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.817	-0.903	18.963	0.053	0.053	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.013	-0.001	18.350	0.032	0.032	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.001	-0.014	14.678	0.034	0.034	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.891	0.943	14.099	0.048	0.048	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.046	-0.011	15.662	0.036	0.036	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.047	0.000	12.267	0.056	0.056	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.018	0.003	9.699	0.164	0.164	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.847	0.916	6.992	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.850	-0.877	7.856	-0.868	-0.868	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.014	-0.014	10.567	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.029	-0.012	10.795	0.078	0.078	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.026	-0.030	14.751	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.035	0.018	18.009	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.819	0.897	20.854	0.145	0.145	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.078	0.026	24.496	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.057	-0.032	25.457	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.007	-0.022	28.187	0.012	0.012	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.745	-0.837	24.433	-0.136	-0.136	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.890	-0.936	27.584	-0.101	-0.101	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.056	-0.024	23.668	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.009	-0.016	26.813	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.004	-0.008	25.533	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.040	-0.004	21.037	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.002	-0.008	20.921	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.807	-0.893	22.736	-0.194	-0.194	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.091	-0.067	20.715	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.843	-0.894	16.592	-0.323	-0.323	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.039	-0.027	15.839	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.007	0.013	9.896	0.016	0.016	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.823	0.904	10.829	0.985	0.985	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.006	0.005	4.477	-0.215	-0.138	-0.001	-0.008	-0.068	0.000
78	A	78	GLY	0	0.042	0.027	6.450	-0.120	-0.120	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.026	-0.046	7.207	0.339	0.339	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.007	0.027	7.880	0.295	0.295	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.786	0.865	10.457	0.358	0.358	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.001	-0.007	8.486	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.040	0.025	13.026	0.047	0.047	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.031	-0.013	14.169	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.036	0.015	17.403	0.044	0.044	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.066	0.041	20.604	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.026	-0.001	23.094	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.042	-0.019	24.870	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.033	-0.004	25.246	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.050	-0.005	25.058	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.017	-0.002	28.400	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.024	-0.014	31.875	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	TRP	0	-0.026	-0.015	29.492	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.015	0.007	26.260	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.841	-0.914	27.055	-0.192	-0.192	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.931	0.958	26.157	0.175	0.175	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.883	-0.938	26.276	-0.231	-0.231	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.022	-0.011	28.075	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.009	-0.008	22.206	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.041	0.016	23.719	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.038	-0.021	24.741	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.006	-0.008	23.319	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.033	-0.023	19.483	0.018	0.018	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.915	0.958	21.254	0.217	0.217	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.068	-0.035	23.920	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.002	0.009	20.022	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.912	-0.932	20.199	-0.458	-0.458	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.025	0.003	15.925	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.789	-0.888	13.451	-0.664	-0.664	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.007	-0.001	10.212	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.013	0.001	14.444	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.027	-0.012	12.087	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.035	-0.027	16.736	0.054	0.054	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.018	-0.025	19.776	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	115	HIS	0	0.085	0.051	21.625	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.001	-0.014	24.701	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.068	-0.034	24.772	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.850	0.928	24.494	0.143	0.143	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.027	0.010	17.078	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.851	-0.903	19.642	-0.257	-0.257	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.027	-0.014	15.513	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.761	0.851	18.129	0.335	0.335	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.880	-0.938	18.056	-0.390	-0.390	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.045	-0.024	19.733	0.049	0.049	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.005	0.009	21.993	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.023	-0.010	19.678	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.832	0.922	17.575	0.447	0.447	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.018	0.004	14.187	0.036	0.036	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.040	-0.025	16.573	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.007	0.005	12.231	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.050	0.016	16.680	0.019	0.019	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.039	0.028	16.061	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.047	0.033	17.808	0.041	0.041	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.004	-0.011	20.788	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.028	0.013	19.686	0.014	0.014	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.078	-0.074	21.288	0.020	0.020	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.004	0.005	24.903	0.012	0.012	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.008	0.013	26.846	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.003	-0.006	28.863	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.090	0.036	29.647	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.046	-0.028	31.699	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.016	0.005	29.596	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.056	-0.031	28.378	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.922	-0.950	31.879	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.011	0.016	30.475	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.060	-0.029	28.034	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.003	-0.014	24.408	0.011	0.011	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.024	-0.001	23.720	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.071	-0.063	20.100	0.015	0.015	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.009	13.472	0.012	0.012	0.000	0.000	0.000	0.000
151	A	151	MET	0	0.008	0.008	12.587	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.033	-0.016	8.874	0.039	0.039	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.015	0.008	7.017	0.134	0.134	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.891	-0.925	3.406	-1.871	-1.204	0.019	-0.176	-0.510	0.000
155	A	155	ILE	0	-0.034	-0.013	2.970	0.219	1.551	0.107	-0.442	-0.997	-0.003
156	A	156	ASN	0	-0.002	-0.012	2.445	-9.435	-4.992	3.927	-3.656	-4.714	-0.037
157	A	157	ASP	-1	-0.870	-0.940	3.674	0.029	0.149	0.012	0.001	-0.133	0.000
158	A	158	SER	0	-0.045	-0.008	6.556	-0.202	-0.202	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.840	-0.908	7.266	0.388	0.388	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.024	0.009	6.695	-0.671	-0.671	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.024	0.012	6.855	0.312	0.312	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.035	-0.017	7.757	-0.345	-0.345	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.050	-0.051	7.277	0.246	0.246	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.811	-0.882	11.802	-0.358	-0.358	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.002	0.002	11.885	0.124	0.124	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.023	-0.005	17.262	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.053	-0.007	21.078	0.018	0.018	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.011	-0.015	24.160	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.895	-0.939	27.238	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.007	0.006	28.805	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.055	-0.025	26.354	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.011	-0.009	19.597	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.872	0.941	21.073	0.146	0.146	0.000	0.000	0.000	0.000
174	A	174	CYS	0	-0.046	-0.021	15.327	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.846	-0.903	16.634	-0.135	-0.135	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.836	0.874	13.029	0.108	0.108	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.014	0.022	13.201	0.045	0.045	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.852	-0.906	10.962	-0.434	-0.434	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.030	0.011	11.498	0.086	0.086	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.012	-0.015	11.025	-0.057	-0.057	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.796	0.889	11.456	0.248	0.248	0.000	0.000	0.000	0.000

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