FMO DATABASE

FMODB ID: JQ6Y9

Calculation Name: 2DG7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RK42

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1823934.250472
FMO2-HF: Nuclear repulsion	1753478.735293
FMO2-HF: Total energy	-70455.51518
FMO2-MP2: Total energy	-70663.846796

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.
-19.155	-23.627	40.658	-15.267	-20.918	-0.028

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 : 0.007

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	ARG	1	0.909	0.977	3.169	-1.853	0.527	-0.015	-1.118	-1.247	0.000
4	A	4	TRP	0	-0.017	-0.008	2.098	-4.141	-4.840	12.462	-5.375	-6.387	-0.020
5	A	5	ASP	-1	-0.766	-0.867	4.896	-0.388	-0.388	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.010	0.013	5.975	-0.440	-0.440	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.020	0.017	8.134	0.132	0.132	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.005	0.007	4.497	0.069	0.145	-0.001	-0.008	-0.067	0.000
9	A	9	GLU	-1	-0.896	-0.956	6.474	0.283	0.283	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.048	0.029	7.999	0.077	0.077	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.753	0.838	7.283	0.291	0.291	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.013	0.006	6.072	0.050	0.050	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.897	0.945	10.273	0.052	0.052	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.878	0.939	13.179	0.042	0.042	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.031	0.013	12.797	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.015	-0.014	14.157	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.023	-0.008	15.781	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.921	-0.952	18.122	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.010	-0.003	16.122	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.095	-0.085	16.674	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.044	-0.024	21.372	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.886	-0.947	21.862	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.032	-0.005	22.538	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.092	0.045	24.550	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.029	0.007	19.238	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.905	-0.957	21.478	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.094	-0.038	23.392	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.020	0.039	17.158	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.068	-0.051	16.010	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.030	-0.008	11.103	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.023	-0.011	11.601	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.749	-0.847	12.666	0.049	0.049	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.023	-0.010	11.370	0.014	0.014	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.043	-0.036	8.688	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.902	-0.949	9.898	0.185	0.185	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.838	0.953	12.293	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.000	0.003	9.387	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.023	-0.010	9.545	-0.052	-0.052	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.075	-0.040	4.130	0.113	0.301	-0.001	-0.020	-0.167	0.000
40	A	40	THR	0	0.061	0.022	4.926	-0.547	-0.547	0.000	0.000	0.000	0.000
41	A	41	ARG	1	1.007	0.979	6.650	0.217	0.217	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.933	0.961	3.650	0.621	0.865	0.003	-0.030	-0.216	0.000
43	A	43	SER	0	0.007	-0.044	2.134	-5.495	-13.646	19.776	-6.741	-4.883	0.014
44	A	44	TYR	0	0.064	0.023	3.324	-2.158	-2.010	0.023	0.611	-0.783	-0.006
45	A	45	PHE	0	-0.025	-0.012	6.011	-0.112	-0.112	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.858	0.957	2.130	-3.684	-3.153	4.560	-1.236	-3.856	0.002
47	A	47	TYR	0	-0.081	-0.066	2.422	-2.466	-1.655	3.851	-1.350	-3.312	-0.018
48	A	48	PHE	0	0.091	0.039	6.249	0.146	0.146	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.002	0.010	9.114	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.768	-0.882	11.451	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.833	0.916	13.224	0.032	0.032	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.982	1.012	15.186	0.046	0.046	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.775	-0.917	13.556	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.030	0.013	11.957	0.014	0.014	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.007	-0.005	13.584	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.065	-0.033	16.060	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.007	0.002	13.087	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.033	0.029	13.827	0.026	0.026	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.100	-0.051	14.704	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.857	-0.931	16.988	0.036	0.036	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.008	0.020	19.644	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.032	0.009	16.408	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.108	0.040	20.684	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.013	-0.011	21.287	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.037	-0.020	21.074	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.074	0.041	23.171	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.010	0.003	26.121	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.926	0.946	21.279	-0.102	-0.102	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.023	0.023	27.076	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.004	0.006	28.707	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.084	-0.042	29.794	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.034	-0.006	30.660	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.002	0.022	32.608	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.840	-0.919	34.953	0.024	0.024	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.055	-0.043	38.613	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.012	0.009	40.518	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.040	-0.011	39.177	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.018	0.011	41.299	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.063	0.016	38.840	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.013	-0.001	36.877	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.025	0.013	36.587	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.037	0.030	35.708	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.021	-0.015	32.179	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.012	-0.004	31.690	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.865	-0.922	31.592	0.027	0.027	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.049	-0.018	29.322	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.065	-0.042	27.296	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.022	0.006	26.682	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.047	-0.020	26.262	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.062	-0.036	22.196	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.012	-0.003	22.172	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.008	0.007	23.683	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.035	-0.028	18.824	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.015	0.011	20.841	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.042	-0.009	22.240	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.030	0.004	23.515	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.017	-0.022	22.401	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.026	0.014	23.718	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.876	-0.932	20.511	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.041	0.031	21.110	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.033	-0.017	22.192	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.067	0.014	24.122	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.007	0.004	22.205	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.917	0.945	19.421	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.893	22.682	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.051	0.027	26.114	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.011	-0.007	21.818	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.046	-0.033	22.157	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.843	-0.937	25.387	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.037	-0.006	27.819	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.006	0.000	24.861	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.046	0.017	27.415	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.859	-0.931	22.286	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.022	-0.014	20.908	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.023	-0.010	24.259	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.976	-0.991	27.054	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	ARG	0	-0.031	0.024	19.006	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.836	-0.893	23.689	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.928	0.968	24.923	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.008	0.002	24.470	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.792	0.865	17.671	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.023	-0.015	24.251	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.004	0.009	27.373	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.016	0.004	24.791	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.040	-0.015	23.817	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.015	-0.004	26.973	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.913	0.933	29.753	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.008	0.000	27.015	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.015	-0.011	29.082	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.017	0.015	31.410	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.807	-0.894	31.532	0.026	0.026	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.092	-0.029	31.205	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.033	0.008	33.237	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.047	0.037	36.453	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.808	0.884	30.060	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.798	0.874	34.902	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.033	-0.008	38.925	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.001	0.028	39.900	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.820	-0.893	41.262	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.026	-0.010	40.352	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.852	-0.917	40.625	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.057	-0.054	42.136	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.062	-0.044	37.644	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.953	-0.978	37.407	0.012	0.012	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.025	0.011	37.771	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.032	-0.010	36.834	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.009	0.010	33.429	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.040	0.033	33.975	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.004	0.005	35.652	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.017	0.004	33.488	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.030	-0.014	30.639	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.011	-0.004	32.191	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.010	-0.003	34.771	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.043	0.009	26.843	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.016	0.011	29.930	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.048	-0.042	30.981	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.011	0.004	32.790	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.020	0.013	24.301	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.914	0.960	30.113	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.968	0.975	31.468	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.002	-0.007	25.553	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.066	-0.033	27.074	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.924	-0.963	30.227	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.069	-0.018	33.640	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.946	-0.982	31.122	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.015	-0.004	31.184	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	HIS	0	-0.065	-0.029	31.770	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.022	-0.010	34.339	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.810	-0.855	32.933	0.014	0.014	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.026	-0.016	30.107	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.025	0.013	32.231	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.062	-0.007	34.894	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	CYS	0	-0.123	-0.036	34.160	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.018	-0.006	33.486	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.856	-0.913	36.055	0.015	0.015	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.066	-0.037	39.422	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.050	-0.025	36.357	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.021	-0.022	38.082	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.789	-0.871	40.652	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.875	0.943	42.501	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.010	-0.016	38.869	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.880	0.926	43.465	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.004	0.000	46.149	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.037	-0.008	45.567	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.017	-0.010	45.070	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.112	-0.045	48.713	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.041	-0.014	51.221	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:1:MET)