FMO DATABASE

FMODB ID: YZVN2

Calculation Name: 1EH1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EH1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WX76

Base Structure: X-ray

Registration Date: 2023-06-22

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1800638.599121
FMO2-HF: Nuclear repulsion	1728149.836954
FMO2-HF: Total energy	-72488.762167
FMO2-MP2: Total energy	-72704.54644

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.
-12.304	-11.991	11.291	-6.097	-5.508	-0.036

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 : -0.017 / q_NPA : -0.011

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	LEU	0	0.082	0.025	3.812	-1.139	1.402	-0.023	-1.381	-1.137	0.009
4	A	4	LYS	1	0.964	0.984	6.740	1.812	1.812	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.832	-0.884	1.874	-14.097	-16.725	11.315	-4.668	-4.019	-0.045
6	A	6	LEU	0	0.031	0.034	4.860	0.922	0.922	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.012	0.011	5.676	0.455	0.455	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.014	0.000	7.690	0.273	0.273	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.811	-0.890	5.402	0.600	0.600	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.018	-0.011	8.400	0.197	0.197	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.962	0.971	10.831	0.391	0.391	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.059	-0.020	11.406	0.064	0.064	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.058	0.013	8.817	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.019	0.011	13.897	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.076	-0.049	16.177	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.865	0.942	15.483	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.015	-0.003	17.735	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.029	-0.015	20.140	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.805	-0.899	20.379	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.023	-0.008	21.579	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.026	-0.003	24.088	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.839	-0.945	26.093	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.042	-0.009	27.093	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.005	-0.011	27.376	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.023	-0.005	30.028	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.039	-0.024	31.773	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.028	0.004	33.162	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.038	-0.014	34.802	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.738	0.824	37.317	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.029	-0.003	38.537	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.024	0.030	41.228	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.828	0.874	43.027	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.001	0.027	44.058	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.021	-0.006	37.841	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.080	0.043	39.897	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.018	-0.026	35.959	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.001	0.011	37.582	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.024	-0.005	39.616	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.016	0.005	34.101	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.023	-0.008	31.619	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.015	0.007	36.603	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.949	0.983	34.674	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.007	0.003	40.092	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.901	-0.947	43.300	0.065	0.065	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.061	-0.064	44.828	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.034	-0.024	45.362	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.004	0.012	46.308	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.001	0.013	41.322	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.036	-0.028	39.439	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.002	0.000	38.829	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.006	0.001	35.803	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.051	0.024	38.685	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.018	-0.014	36.177	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.036	-0.011	35.828	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.044	-0.024	40.130	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.035	-0.013	43.003	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.037	-0.020	42.752	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.022	0.010	42.616	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.008	0.001	42.943	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.039	0.005	44.159	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.040	-0.007	45.932	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.783	-0.869	48.517	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.025	-0.044	46.927	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.937	0.974	48.023	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.048	-0.023	50.132	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.010	0.000	44.048	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.020	-0.004	47.895	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.007	-0.007	46.114	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.037	-0.006	47.453	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.003	-0.017	47.259	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.017	0.009	46.622	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.783	-0.844	49.512	0.030	0.030	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.087	0.034	51.225	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.005	-0.026	53.192	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.028	0.019	47.731	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.021	0.020	49.322	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.828	0.910	50.958	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.009	-0.017	49.056	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.041	0.035	45.810	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.784	-0.889	47.755	0.021	0.021	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.779	0.892	50.266	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.084	0.040	45.040	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.041	-0.014	45.233	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.735	0.880	46.015	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.802	-0.910	46.125	0.041	0.041	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.066	0.033	42.670	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.864	-0.924	42.541	0.028	0.028	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.015	-0.007	41.663	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.004	0.025	45.509	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.013	-0.006	45.970	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.020	-0.022	50.157	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.027	-0.005	50.321	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.010	0.012	53.042	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.038	-0.053	55.322	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.920	0.955	56.327	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.019	0.015	56.648	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.882	-0.931	52.646	0.009	0.009	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.041	-0.002	51.190	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.049	0.000	49.664	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.014	-0.009	51.258	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.001	-0.013	47.864	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.029	0.016	50.488	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.026	-0.013	46.846	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.049	-0.010	49.945	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.005	-0.003	49.972	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.008	0.000	44.691	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.042	0.019	48.938	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.836	-0.909	48.109	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.881	-0.933	47.493	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	ARG	0	0.133	0.071	44.569	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.873	0.932	43.329	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.813	0.911	43.091	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.858	-0.936	40.970	0.020	0.020	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.032	0.007	39.185	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.014	0.010	38.030	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.854	0.908	37.403	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.033	0.025	35.205	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.018	0.019	33.421	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.858	0.909	32.359	0.024	0.024	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.034	-0.001	31.205	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.045	0.008	29.056	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.004	-0.002	27.657	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.801	-0.881	27.064	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.901	-0.951	25.493	0.043	0.043	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.008	0.010	23.489	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.754	0.829	22.227	0.041	0.041	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.021	-0.004	21.841	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.029	0.023	19.200	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.023	0.006	17.624	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.861	0.907	17.479	0.044	0.044	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.004	0.004	16.405	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.029	0.032	12.533	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.903	0.955	12.742	0.163	0.163	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.786	0.877	13.420	-0.103	-0.103	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.822	-0.906	9.853	0.122	0.122	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.009	-0.004	9.150	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.028	0.001	9.887	-0.167	-0.167	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.879	-0.928	10.319	-0.176	-0.176	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.817	0.889	4.425	-0.480	-0.329	-0.001	-0.005	-0.145	0.000
140	A	140	LEU	0	0.006	0.009	6.958	-0.284	-0.284	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.862	0.933	9.179	0.183	0.183	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.895	0.941	6.654	0.181	0.181	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.077	0.041	4.031	-0.128	0.121	0.000	-0.043	-0.207	0.000
144	A	144	ALA	0	0.034	0.023	7.144	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.920	0.953	10.684	0.267	0.267	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-1.000	-0.996	5.619	-0.131	-0.131	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.033	-0.024	6.610	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.079	-0.024	10.378	0.049	0.049	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.029	0.002	9.951	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.008	-0.040	14.052	0.105	0.105	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.878	-0.950	16.679	-0.358	-0.358	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.875	-0.948	18.470	-0.415	-0.415	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.863	-0.897	14.310	-0.856	-0.856	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.039	-0.024	13.639	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.911	0.958	14.641	0.346	0.346	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.840	0.927	15.739	0.649	0.649	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.020	-0.022	11.384	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.867	-0.949	13.310	-0.469	-0.469	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.001	0.003	15.345	0.045	0.045	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.852	-0.907	12.990	-0.582	-0.582	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.005	-0.003	10.057	0.036	0.036	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.023	0.024	14.204	0.077	0.077	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.836	0.928	16.471	0.544	0.544	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.009	-0.001	12.844	0.026	0.026	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.013	-0.046	16.743	0.053	0.053	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.879	-0.954	18.376	-0.184	-0.184	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.925	-0.952	19.433	-0.306	-0.306	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.006	-0.016	16.669	0.024	0.024	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.030	0.006	21.411	0.028	0.028	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.033	0.025	23.799	0.017	0.017	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.878	0.944	23.926	0.095	0.095	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.007	-0.006	24.355	0.016	0.016	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.824	-0.903	26.167	-0.066	-0.066	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.044	-0.014	28.949	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.045	-0.018	26.552	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.011	0.006	30.345	0.007	0.007	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.761	-0.873	32.165	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.820	0.900	33.031	0.067	0.067	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.832	0.911	34.343	0.015	0.015	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.855	-0.929	36.243	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.049	-0.034	38.028	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.801	-0.872	36.846	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.001	0.004	38.202	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.082	-0.035	41.945	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.031	-0.013	44.339	-0.001	-0.001	0.000	0.000	0.000	0.000

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