FMO DATABASE

FMODB ID: J3Y19

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2077615.976491
FMO2-HF: Nuclear repulsion	1997467.182841
FMO2-HF: Total energy	-80148.79365
FMO2-MP2: Total energy	-80378.581443

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.
-16.394	-9.916	8.299	-6.989	-7.787	-0.054

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 : 0.062 / q_NPA : 0.024

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	0.026	-0.003	3.242	-2.190	-0.275	-0.003	-0.818	-1.095	0.002
4	A	6	GLU	-1	-0.837	-0.910	2.234	-14.943	-9.816	4.465	-5.187	-4.405	-0.057
5	A	7	ARG	1	0.964	0.972	2.064	0.795	0.157	3.838	-0.977	-2.222	0.001
6	A	8	LEU	0	-0.037	-0.004	5.037	0.613	0.687	-0.001	-0.007	-0.065	0.000
7	A	9	HIS	0	0.062	0.027	7.732	0.269	0.269	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.028	0.025	7.576	0.225	0.225	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.046	-0.007	9.102	0.226	0.226	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.055	-0.064	10.946	0.023	0.023	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.871	-0.934	12.837	-0.492	-0.492	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.051	-0.040	12.561	0.089	0.089	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.099	-0.072	14.032	0.100	0.100	0.000	0.000	0.000	0.000
14	A	16	MET	0	-0.005	-0.002	17.350	0.028	0.028	0.000	0.000	0.000	0.000
15	A	17	GLN	0	0.033	0.029	17.067	0.026	0.026	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.037	-0.029	18.050	0.034	0.034	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.056	-0.034	20.791	0.027	0.027	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.927	-0.965	22.933	-0.237	-0.237	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.821	0.932	23.374	0.181	0.181	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.022	-0.016	25.621	0.017	0.017	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.088	-0.058	25.210	0.012	0.012	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.797	-0.899	27.164	-0.076	-0.076	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.913	0.957	25.815	0.119	0.119	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.092	0.040	25.566	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.023	-0.021	22.342	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.779	-0.875	20.941	-0.159	-0.159	0.000	0.000	0.000	0.000
27	A	29	HIS	0	-0.006	-0.007	20.652	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	30	ILE	0	0.007	0.012	18.861	0.004	0.004	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.017	0.011	14.707	0.006	0.006	0.000	0.000	0.000	0.000
30	A	32	TYR	0	0.046	0.017	16.099	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	33	TRP	0	0.003	0.003	16.974	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.024	-0.025	12.802	0.030	0.030	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.016	0.011	12.406	0.013	0.013	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.066	0.040	12.814	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.924	0.959	13.574	-0.072	-0.072	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.072	-0.029	8.163	0.092	0.092	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.802	-0.875	10.186	-0.262	-0.262	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.050	-0.044	11.525	0.061	0.061	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.016	-0.020	11.127	0.068	0.068	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.058	-0.029	5.324	0.166	0.166	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.035	0.019	9.669	0.143	0.143	0.000	0.000	0.000	0.000
42	A	44	TYR	0	-0.015	-0.011	12.629	0.038	0.038	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.022	-0.026	10.191	0.027	0.027	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.010	-0.001	10.689	0.084	0.084	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.946	0.981	11.951	-0.120	-0.120	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.895	0.961	15.076	-0.241	-0.241	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.925	0.969	9.256	-1.115	-1.115	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.003	0.006	14.712	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.014	0.005	11.169	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.034	-0.035	14.397	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.003	0.007	14.108	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.031	0.025	7.576	0.086	0.086	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.051	0.031	9.698	-0.088	-0.088	0.000	0.000	0.000	0.000
54	A	56	HIS	0	-0.009	-0.016	10.860	0.104	0.104	0.000	0.000	0.000	0.000
55	A	57	CYS	0	-0.027	-0.014	13.408	0.014	0.014	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.976	0.981	14.629	0.145	0.145	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.007	0.008	13.295	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	60	PRO	0	0.007	0.004	16.172	0.024	0.024	0.000	0.000	0.000	0.000
59	A	61	HIS	0	0.100	0.024	18.564	0.033	0.033	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.042	0.013	18.583	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.020	0.006	19.575	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.014	0.015	20.906	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.066	-0.021	16.165	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	66	GLN	0	0.008	-0.009	17.958	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.879	-0.945	19.423	0.051	0.051	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.989	1.008	18.912	0.053	0.053	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.002	0.007	16.336	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.941	0.960	17.746	-0.093	-0.093	0.000	0.000	0.000	0.000
69	A	71	GLN	0	0.001	0.009	20.923	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.023	0.006	17.737	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.079	-0.041	17.317	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.852	-0.923	19.610	0.025	0.025	0.000	0.000	0.000	0.000
73	A	75	MET	0	-0.004	0.011	21.794	0.002	0.002	0.000	0.000	0.000	0.000
74	A	76	GLN	0	0.034	0.032	16.342	0.010	0.010	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.054	-0.041	19.294	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.016	0.018	22.462	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.044	0.022	23.110	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.020	-0.014	19.023	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.918	-0.962	23.854	0.033	0.033	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.020	0.018	27.134	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.039	-0.032	25.603	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.882	0.953	24.414	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.040	-0.016	29.446	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.850	-0.938	32.750	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.009	0.002	33.473	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	GLY	0	-0.094	-0.031	30.361	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.895	-0.939	30.225	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.925	-0.962	32.849	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.014	0.018	32.057	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	TRP	0	-0.029	-0.020	28.925	0.005	0.005	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.051	0.036	29.079	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.051	-0.001	23.469	0.006	0.006	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.023	-0.005	27.186	0.004	0.004	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.818	-0.917	30.124	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.020	0.005	24.538	0.010	0.010	0.000	0.000	0.000	0.000
96	A	98	SER	0	0.009	0.013	25.730	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	TRP	0	0.064	-0.002	25.200	0.009	0.009	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.872	-0.937	27.142	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.810	0.913	30.380	0.053	0.053	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.035	-0.016	28.543	0.005	0.005	0.000	0.000	0.000	0.000
101	A	103	MET	0	-0.040	-0.036	29.326	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.054	-0.008	32.132	0.004	0.004	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.845	-0.919	35.391	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	PRO	0	-0.053	-0.030	38.304	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.928	0.944	34.234	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.914	0.956	29.052	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	109	CYS	0	-0.035	0.015	32.319	0.002	0.002	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.044	0.020	26.895	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.864	0.949	32.691	0.018	0.018	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.851	0.929	33.260	0.038	0.038	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.017	0.019	36.679	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.017	-0.011	39.015	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.861	0.905	40.989	0.020	0.020	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.010	-0.003	43.904	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.021	0.005	46.018	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.845	-0.925	48.598	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.028	-0.014	50.710	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.902	-0.938	52.834	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	121	PHE	0	0.024	-0.004	51.582	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.778	-0.864	57.332	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.012	0.012	60.290	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.032	-0.019	59.100	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.065	0.038	58.075	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.065	-0.043	56.285	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	ASN	0	-0.085	-0.040	53.849	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.041	0.025	51.617	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.021	-0.003	48.188	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	130	TRP	0	-0.052	-0.035	45.745	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.061	-0.052	44.362	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.019	-0.018	39.893	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.015	0.013	42.105	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	TYR	0	0.017	-0.012	37.066	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.006	-0.011	41.110	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.018	-0.006	39.013	0.004	0.004	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.002	-0.013	37.432	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	TYR	0	-0.015	-0.032	33.829	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	MET	0	0.008	-0.008	34.097	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.926	0.986	27.261	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.004	-0.009	33.823	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.934	-0.970	35.487	0.042	0.042	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.973	-0.969	36.869	0.023	0.023	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.021	-0.009	33.965	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	TRP	0	-0.060	-0.061	29.050	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	146	GLN	0	-0.004	-0.005	34.594	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.022	0.003	37.817	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.014	0.016	39.624	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.939	0.963	41.487	0.013	0.013	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.022	0.015	42.651	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.048	-0.025	44.753	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.019	0.011	47.543	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.801	-0.864	50.051	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.065	0.012	53.302	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.030	0.033	53.203	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.027	-0.012	50.408	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.021	0.013	44.388	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	TYR	0	-0.006	-0.017	46.672	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.024	-0.006	42.006	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	CYS	0	-0.039	-0.016	45.411	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.081	0.040	42.500	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	162	MET	0	-0.024	-0.024	45.220	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.024	0.022	44.929	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.006	-0.010	47.054	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.041	-0.002	50.163	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.012	-0.001	51.236	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.867	0.940	49.432	0.005	0.005	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.019	0.014	44.745	0.001	0.001	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.085	-0.078	46.175	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	TYR	0	-0.004	-0.004	42.545	0.002	0.002	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.021	0.001	44.388	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.987	0.991	46.392	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.076	0.033	48.698	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.045	0.024	52.066	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.863	-0.955	50.436	0.003	0.003	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.906	-0.946	47.157	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.012	0.009	50.993	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.038	0.025	53.593	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.850	0.939	44.716	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	PHE	0	-0.024	-0.018	46.955	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	SER	0	-0.078	-0.051	53.146	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.062	-0.039	56.788	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.064	-0.077	60.137	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.007	0.013	58.935	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	HIS	0	0.003	-0.027	59.059	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.026	-0.033	55.760	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.055	-0.020	57.378	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.020	-0.006	52.472	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.967	0.995	54.168	0.020	0.020	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.833	-0.900	50.376	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	191	GLN	0	-0.046	-0.035	50.856	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.923	-0.963	53.611	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.923	0.962	55.486	0.015	0.015	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.033	0.026	56.312	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.039	-0.009	54.515	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.048	0.007	58.490	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	GLY	0	-0.029	-0.002	58.737	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.005	-0.004	59.716	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.042	0.017	56.745	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:3:THR)