FMO DATABASE

FMODB ID: LJG19

Calculation Name: 2JEU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JEU

Chain ID: A

ChEMBL ID:

UniProt ID: P03122

Base Structure: X-ray

Registration Date: 2023-03-13

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2083127.322878
FMO2-HF: Nuclear repulsion	2002977.034909
FMO2-HF: Total energy	-80150.287969
FMO2-MP2: Total energy	-80380.058367

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-25.705	-23.985	16.261	-8.98	-9	-0.091

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.017

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	5	CYS	0	0.003	0.002	3.064	-0.452	1.490	-0.002	-0.856	-1.084	0.002
4	A	6	GLU	-1	-0.754	-0.870	1.919	-26.989	-28.221	15.532	-7.728	-6.572	-0.095
5	A	7	ARG	1	0.952	0.968	2.588	0.804	1.741	0.732	-0.393	-1.276	0.002
6	A	8	LEU	0	-0.033	-0.006	5.400	0.785	0.858	-0.001	-0.003	-0.068	0.000
7	A	9	HIS	0	-0.007	-0.003	7.927	0.261	0.261	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.028	0.009	7.881	0.362	0.362	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.022	0.004	9.440	0.305	0.305	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.044	-0.035	11.220	0.051	0.051	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.809	-0.880	13.061	-0.736	-0.736	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.043	-0.037	12.577	0.136	0.136	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.082	-0.082	14.403	0.158	0.158	0.000	0.000	0.000	0.000
14	A	16	MET	0	-0.025	-0.002	17.370	0.050	0.050	0.000	0.000	0.000	0.000
15	A	17	GLN	0	0.018	-0.012	17.211	0.090	0.090	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.050	-0.028	17.748	0.049	0.049	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.030	-0.018	20.975	0.039	0.039	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.923	-0.967	23.000	-0.354	-0.354	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.791	0.887	22.278	0.244	0.244	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.039	-0.026	25.205	0.025	0.025	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.063	-0.047	25.227	0.020	0.020	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.834	-0.918	27.162	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.871	0.934	25.415	0.125	0.125	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.092	0.051	25.251	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	27	GLN	0	0.023	0.001	22.512	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.760	-0.840	20.855	-0.207	-0.207	0.000	0.000	0.000	0.000
27	A	29	HIS	0	0.030	0.005	20.371	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.009	0.006	18.804	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.009	0.016	14.328	0.008	0.008	0.000	0.000	0.000	0.000
30	A	32	TYR	0	0.049	0.022	15.945	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	33	TRP	0	0.020	-0.003	16.986	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.031	-0.034	12.773	0.032	0.032	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.020	0.013	12.484	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.034	0.025	13.153	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.911	0.951	13.739	-0.107	-0.107	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.058	-0.020	8.253	0.097	0.097	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.763	-0.869	10.230	-0.643	-0.643	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.040	-0.040	11.845	0.053	0.053	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.016	-0.024	11.269	0.091	0.091	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.040	-0.014	5.756	0.216	0.216	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.003	0.007	9.996	0.116	0.116	0.000	0.000	0.000	0.000
42	A	44	TYR	0	0.013	-0.003	13.001	0.059	0.059	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.021	-0.020	10.058	0.053	0.053	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.002	0.008	10.806	0.118	0.118	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.889	0.936	12.050	0.077	0.077	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.845	0.928	14.866	-0.160	-0.160	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.911	0.959	9.300	-0.896	-0.896	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.023	0.024	14.661	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.021	-0.005	11.287	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	52	THR	0	0.010	-0.004	14.566	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.026	-0.012	14.573	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.028	0.017	7.577	0.079	0.079	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.066	0.039	10.138	-0.113	-0.113	0.000	0.000	0.000	0.000
54	A	56	HIS	0	-0.018	-0.020	11.164	0.173	0.173	0.000	0.000	0.000	0.000
55	A	57	CYS	0	-0.001	0.008	13.562	0.098	0.098	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.952	0.973	14.862	0.349	0.349	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.017	0.022	13.354	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	60	PRO	0	0.034	0.017	16.082	0.062	0.062	0.000	0.000	0.000	0.000
59	A	61	HIS	0	0.090	0.035	18.616	0.030	0.030	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.014	0.014	18.422	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.066	0.021	19.405	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.013	0.010	21.425	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.055	-0.020	16.518	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	66	GLN	0	0.022	0.001	18.364	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.794	-0.888	19.883	0.041	0.041	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.960	0.994	19.053	0.202	0.202	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.004	0.005	16.606	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.805	0.887	18.040	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	71	GLN	0	0.001	0.010	21.305	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.023	0.012	17.802	0.001	0.001	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.048	-0.025	17.101	0.009	0.009	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.754	-0.819	19.690	0.018	0.018	0.000	0.000	0.000	0.000
73	A	75	MET	0	0.002	0.026	21.955	0.008	0.008	0.000	0.000	0.000	0.000
74	A	76	GLN	0	0.032	0.018	15.692	0.012	0.012	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.060	-0.039	19.852	0.008	0.008	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.028	0.008	22.374	0.005	0.005	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.026	0.024	22.993	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	GLN	0	0.007	0.013	18.551	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.826	-0.856	23.446	0.062	0.062	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.023	0.021	26.883	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.022	-0.032	25.100	0.002	0.002	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.811	0.907	23.952	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.024	-0.023	29.293	0.004	0.004	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.841	-0.922	32.422	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	87	PHE	0	-0.005	-0.014	33.358	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	88	GLY	0	-0.060	-0.033	30.172	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.909	-0.946	30.038	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.880	-0.908	32.559	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	91	PRO	0	-0.001	0.012	31.816	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	TRP	0	-0.030	-0.035	28.937	0.006	0.006	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.040	0.007	29.095	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.034	0.018	23.722	0.009	0.009	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.011	0.005	27.295	0.004	0.004	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.790	-0.863	30.257	-0.076	-0.076	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.025	-0.012	24.971	0.015	0.015	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.001	-0.001	25.805	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	99	TRP	0	0.047	-0.008	25.281	0.016	0.016	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.879	-0.944	27.242	-0.093	-0.093	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.792	0.895	30.513	0.086	0.086	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.048	-0.034	28.390	0.008	0.008	0.000	0.000	0.000	0.000
101	A	103	MET	0	-0.028	-0.020	29.622	0.013	0.013	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.036	-0.012	32.381	0.005	0.005	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.752	-0.846	35.560	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	106	PRO	0	-0.025	-0.001	38.680	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.846	0.881	34.572	0.014	0.014	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.836	0.881	28.151	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	109	CYS	0	-0.050	0.001	32.498	0.005	0.005	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.054	0.023	26.702	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.814	0.897	32.389	0.041	0.041	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.822	0.911	33.274	0.046	0.046	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.036	0.032	36.916	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.030	-0.017	38.746	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.860	0.912	40.762	0.033	0.033	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.002	-0.003	43.701	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.023	0.005	45.811	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.782	-0.868	48.426	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.015	-0.016	50.603	0.002	0.002	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.871	-0.914	52.858	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	121	PHE	0	0.037	-0.002	51.581	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.735	-0.847	57.358	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.005	0.013	60.637	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.079	-0.038	59.899	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.098	0.049	57.975	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.060	-0.029	56.355	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	ASN	0	-0.076	-0.033	54.603	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.013	-0.012	52.176	0.003	0.003	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.027	0.000	48.428	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	130	TRP	0	-0.074	-0.057	45.798	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.022	-0.038	44.395	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.012	-0.005	39.405	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.014	0.004	42.552	0.004	0.004	0.000	0.000	0.000	0.000
132	A	134	TYR	0	0.008	-0.018	36.795	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.008	-0.004	40.956	0.003	0.003	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.024	-0.005	39.039	0.005	0.005	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.012	-0.005	37.459	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	138	TYR	0	-0.017	-0.038	33.896	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	MET	0	-0.022	-0.022	34.145	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.852	0.913	27.501	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.023	-0.011	33.588	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.908	-0.953	35.147	0.059	0.059	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.964	-0.977	36.429	0.035	0.035	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.015	0.001	33.764	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	TRP	0	-0.080	-0.071	28.870	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	146	GLN	0	0.046	0.044	34.170	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.029	-0.005	37.417	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.005	0.011	39.194	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.888	0.934	41.261	0.021	0.021	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.003	0.006	43.095	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.037	-0.016	44.950	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.052	0.034	47.820	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.787	-0.853	50.346	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.075	0.022	53.716	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.025	-0.008	53.699	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.026	-0.026	50.581	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.027	0.020	44.763	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	TYR	0	-0.002	-0.016	46.664	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.014	-0.006	41.235	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	160	CYS	0	-0.056	-0.028	45.256	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.066	-0.006	42.738	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	MET	0	-0.011	-0.009	45.240	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.027	0.027	44.470	0.002	0.002	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.000	-0.008	46.612	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.038	-0.003	49.738	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.013	-0.001	51.000	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.877	0.943	49.498	0.011	0.011	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.031	0.019	44.368	0.001	0.001	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.079	-0.081	46.039	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	170	TYR	0	-0.027	-0.013	42.325	0.003	0.003	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.033	-0.004	44.269	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.994	0.991	46.508	0.006	0.006	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.043	0.020	48.950	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.060	0.050	52.461	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.873	-0.946	50.547	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.812	-0.861	47.398	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.044	0.020	51.015	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.046	-0.007	53.646	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.773	0.863	47.426	0.020	0.020	0.000	0.000	0.000	0.000
178	A	180	PHE	0	-0.033	-0.011	47.198	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	181	SER	0	-0.072	-0.020	53.445	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.061	-0.060	57.206	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.075	-0.053	60.513	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.025	0.023	59.206	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	HIS	0	0.002	-0.014	59.387	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.050	-0.035	55.990	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.058	-0.024	57.502	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.007	0.001	52.547	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.862	0.912	54.015	0.037	0.037	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.834	-0.888	50.330	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	191	GLN	0	-0.019	-0.034	50.413	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.840	-0.900	53.585	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.825	0.906	55.070	0.026	0.026	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.046	0.014	56.631	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.035	-0.003	53.971	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.025	-0.002	58.630	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	GLY	0	-0.022	-0.002	59.062	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.034	0.014	60.012	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.117	-0.058	56.521	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)