FMO DATABASE

FMODB ID: 7M64K

Calculation Name: 2FQ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FQ4

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BJ4

Base Structure: X-ray

Registration Date: 2023-09-27

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1898519.618118
FMO2-HF: Nuclear repulsion	1827614.20295
FMO2-HF: Total energy	-70905.415169
FMO2-MP2: Total energy	-71118.145976

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:9:ARG)

Summations of interaction energy for fragment #1(A:9:ARG)

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.
27.006	30.746	0.569	-1.493	-2.813	0.01

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.010 / q_NPA : 0.985

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	11	ILE	0	0.099	0.038	3.866	5.311	6.996	-0.011	-0.657	-1.017	0.001
4	A	12	GLU	-1	-0.766	-0.855	5.172	-22.649	-22.488	-0.001	-0.006	-0.153	0.000
5	A	13	THR	0	-0.002	-0.011	6.509	3.609	3.609	0.000	0.000	0.000	0.000
6	A	14	GLN	0	-0.057	-0.021	3.762	-1.278	-0.900	0.001	-0.108	-0.271	-0.001
7	A	15	LYS	1	0.888	0.920	6.628	26.066	26.066	0.000	0.000	0.000	0.000
8	A	16	ALA	0	0.007	0.022	9.606	1.899	1.899	0.000	0.000	0.000	0.000
9	A	17	ILE	0	-0.005	-0.012	8.694	1.457	1.457	0.000	0.000	0.000	0.000
10	A	18	LEU	0	-0.016	0.002	8.842	1.094	1.094	0.000	0.000	0.000	0.000
11	A	19	SER	0	-0.013	-0.004	12.226	1.208	1.208	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.055	0.029	14.849	0.940	0.940	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.084	-0.059	14.996	0.911	0.911	0.000	0.000	0.000	0.000
14	A	22	TYR	0	0.033	0.017	16.866	0.750	0.750	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.829	-0.917	18.001	-13.796	-13.796	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.011	0.001	19.185	0.609	0.609	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.040	-0.011	21.095	0.509	0.509	0.000	0.000	0.000	0.000
18	A	26	LEU	0	0.002	-0.001	22.694	0.490	0.490	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.834	-0.871	23.951	-11.097	-11.097	0.000	0.000	0.000	0.000
20	A	28	SER	0	-0.107	-0.059	25.141	0.344	0.344	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.070	0.048	26.374	0.292	0.292	0.000	0.000	0.000	0.000
22	A	30	PHE	0	0.030	-0.001	21.328	-0.210	-0.210	0.000	0.000	0.000	0.000
23	A	31	LYS	1	0.854	0.928	24.723	8.855	8.855	0.000	0.000	0.000	0.000
24	A	32	ALA	0	0.016	0.024	26.817	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	33	VAL	0	0.045	0.046	20.136	-0.191	-0.191	0.000	0.000	0.000	0.000
26	A	34	THR	0	0.006	-0.007	21.876	0.089	0.089	0.000	0.000	0.000	0.000
27	A	35	VAL	0	0.042	0.006	16.074	-0.278	-0.278	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.844	-0.903	17.805	-12.783	-12.783	0.000	0.000	0.000	0.000
29	A	37	LYS	1	0.966	0.984	19.949	10.234	10.234	0.000	0.000	0.000	0.000
30	A	38	ILE	0	0.014	0.012	14.692	-0.241	-0.241	0.000	0.000	0.000	0.000
31	A	39	ALA	0	-0.048	-0.028	15.476	-0.703	-0.703	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.932	-0.963	16.538	-12.341	-12.341	0.000	0.000	0.000	0.000
33	A	41	ARG	1	0.733	0.819	18.289	12.237	12.237	0.000	0.000	0.000	0.000
34	A	42	ALA	0	-0.006	-0.012	13.179	-0.231	-0.231	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.867	0.954	14.540	14.183	14.183	0.000	0.000	0.000	0.000
36	A	44	VAL	0	-0.017	0.001	11.338	-1.055	-1.055	0.000	0.000	0.000	0.000
37	A	45	SER	0	0.050	0.031	13.380	0.829	0.829	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.911	0.915	13.584	11.883	11.883	0.000	0.000	0.000	0.000
39	A	47	ALA	0	0.003	0.003	13.284	-0.328	-0.328	0.000	0.000	0.000	0.000
40	A	48	THR	0	-0.021	-0.019	8.432	-1.393	-1.393	0.000	0.000	0.000	0.000
41	A	49	ILE	0	0.027	0.018	9.270	-1.210	-1.210	0.000	0.000	0.000	0.000
42	A	50	TYR	0	0.007	-0.013	10.735	-0.229	-0.229	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.869	0.960	4.889	28.300	28.300	0.000	0.000	0.000	0.000
44	A	52	TRP	0	-0.042	-0.021	2.953	-3.226	-1.710	0.580	-0.722	-1.372	0.010
45	A	53	TRP	0	-0.015	-0.021	7.871	0.108	0.108	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.017	0.003	12.143	0.482	0.482	0.000	0.000	0.000	0.000
47	A	55	ASN	0	-0.046	-0.024	15.162	0.904	0.904	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.852	0.902	16.503	10.406	10.406	0.000	0.000	0.000	0.000
49	A	57	ALA	0	0.033	0.030	18.001	-0.144	-0.144	0.000	0.000	0.000	0.000
50	A	58	ALA	0	-0.020	0.006	14.266	-0.209	-0.209	0.000	0.000	0.000	0.000
51	A	59	VAL	0	0.000	-0.002	12.159	-0.328	-0.328	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.018	0.010	14.047	-0.239	-0.239	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.015	0.010	17.110	0.317	0.317	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.772	-0.865	11.534	-17.725	-17.725	0.000	0.000	0.000	0.000
55	A	63	GLY	0	0.000	-0.013	13.824	-0.487	-0.487	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.016	-0.011	14.759	0.046	0.046	0.000	0.000	0.000	0.000
57	A	65	LEU	0	-0.043	-0.030	15.344	0.209	0.209	0.000	0.000	0.000	0.000
58	A	66	SER	0	-0.084	-0.034	12.472	-0.695	-0.695	0.000	0.000	0.000	0.000
59	A	67	ALA	0	-0.032	-0.005	14.357	-0.420	-0.420	0.000	0.000	0.000	0.000
60	A	68	ALA	0	0.024	0.030	17.573	0.566	0.566	0.000	0.000	0.000	0.000
61	A	69	ALA	0	0.021	0.012	19.384	-0.464	-0.464	0.000	0.000	0.000	0.000
62	A	70	ALA	0	-0.007	-0.006	19.826	0.365	0.365	0.000	0.000	0.000	0.000
63	A	71	ARG	1	0.912	0.960	18.257	14.417	14.417	0.000	0.000	0.000	0.000
64	A	72	LEU	0	0.043	0.033	21.313	0.017	0.017	0.000	0.000	0.000	0.000
65	A	73	PRO	0	0.015	0.002	24.308	-0.324	-0.324	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.021	-0.009	25.177	0.141	0.141	0.000	0.000	0.000	0.000
67	A	75	PRO	0	-0.010	0.019	27.736	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.830	-0.936	31.483	-8.881	-8.881	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.039	-0.044	33.863	0.159	0.159	0.000	0.000	0.000	0.000
70	A	78	GLY	0	-0.002	0.010	37.149	0.201	0.201	0.000	0.000	0.000	0.000
71	A	79	SER	0	-0.044	-0.041	38.703	0.198	0.198	0.000	0.000	0.000	0.000
72	A	80	ALA	0	0.022	-0.007	37.120	-0.162	-0.162	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.031	0.028	37.576	-0.135	-0.135	0.000	0.000	0.000	0.000
74	A	82	ASN	0	0.043	0.004	38.767	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.777	-0.859	33.981	-8.735	-8.735	0.000	0.000	0.000	0.000
76	A	84	ILE	0	0.002	-0.011	33.345	-0.276	-0.276	0.000	0.000	0.000	0.000
77	A	85	LEU	0	0.032	0.043	34.761	-0.126	-0.126	0.000	0.000	0.000	0.000
78	A	86	ILE	0	0.014	0.017	32.007	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	87	HIS	0	0.003	0.021	27.698	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	88	ALA	0	0.032	0.020	30.775	-0.207	-0.207	0.000	0.000	0.000	0.000
81	A	89	THR	0	-0.023	-0.018	33.049	0.062	0.062	0.000	0.000	0.000	0.000
82	A	90	SER	0	-0.037	-0.022	29.083	-0.209	-0.209	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.027	-0.014	27.254	-0.241	-0.241	0.000	0.000	0.000	0.000
84	A	92	ALA	0	0.030	0.011	29.596	-0.073	-0.073	0.000	0.000	0.000	0.000
85	A	93	ASN	0	-0.040	-0.046	31.012	-0.102	-0.102	0.000	0.000	0.000	0.000
86	A	94	PHE	0	-0.007	0.004	23.337	-0.123	-0.123	0.000	0.000	0.000	0.000
87	A	95	LEU	0	-0.006	0.002	28.049	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.017	0.006	29.844	0.081	0.081	0.000	0.000	0.000	0.000
89	A	97	SER	0	-0.048	-0.027	27.558	0.007	0.007	0.000	0.000	0.000	0.000
90	A	98	ARG	1	0.894	0.925	28.085	9.299	9.299	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.859	-0.949	23.562	-10.755	-10.755	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.005	0.010	25.257	-0.152	-0.152	0.000	0.000	0.000	0.000
93	A	101	THR	0	0.021	0.016	27.332	0.122	0.122	0.000	0.000	0.000	0.000
94	A	102	ILE	0	0.027	0.025	23.198	0.090	0.090	0.000	0.000	0.000	0.000
95	A	103	ILE	0	-0.035	-0.014	23.892	-0.081	-0.081	0.000	0.000	0.000	0.000
96	A	104	ASN	0	0.013	-0.004	26.903	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.934	-0.955	27.751	-9.428	-9.428	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.017	-0.017	22.257	0.039	0.039	0.000	0.000	0.000	0.000
99	A	107	VAL	0	0.008	-0.005	26.413	0.011	0.011	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.041	0.025	28.777	0.179	0.179	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.795	-0.923	27.460	-9.299	-9.299	0.000	0.000	0.000	0.000
102	A	110	GLY	0	-0.055	-0.021	27.801	0.026	0.026	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.081	-0.039	28.450	0.196	0.196	0.000	0.000	0.000	0.000
104	A	112	PHE	0	-0.026	-0.013	31.038	0.213	0.213	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.830	-0.908	25.873	-10.407	-10.407	0.000	0.000	0.000	0.000
106	A	114	SER	0	0.053	0.022	27.057	-0.260	-0.260	0.000	0.000	0.000	0.000
107	A	115	LYS	1	0.835	0.902	22.566	10.260	10.260	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.007	0.000	22.057	-0.403	-0.403	0.000	0.000	0.000	0.000
109	A	117	ALA	0	0.020	0.007	23.316	-0.197	-0.197	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.880	-0.919	22.334	-10.576	-10.576	0.000	0.000	0.000	0.000
111	A	119	GLU	-1	-0.746	-0.865	17.678	-14.220	-14.220	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.024	0.007	20.086	-0.295	-0.295	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.867	0.932	22.363	9.751	9.751	0.000	0.000	0.000	0.000
114	A	122	VAL	0	0.007	-0.001	18.653	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.789	0.865	12.738	15.318	15.318	0.000	0.000	0.000	0.000
116	A	124	TYR	0	-0.005	-0.005	18.838	-0.212	-0.212	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.024	0.000	21.655	0.009	0.009	0.000	0.000	0.000	0.000
118	A	126	GLN	0	-0.014	0.000	20.056	0.263	0.263	0.000	0.000	0.000	0.000
119	A	127	PRO	0	-0.015	-0.006	19.554	0.185	0.185	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.800	0.912	19.475	12.474	12.474	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.807	0.857	25.205	9.197	9.197	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.006	0.011	22.618	0.246	0.246	0.000	0.000	0.000	0.000
123	A	131	GLN	0	-0.047	-0.032	24.282	0.122	0.122	0.000	0.000	0.000	0.000
124	A	132	ALA	0	0.024	0.016	26.914	0.244	0.244	0.000	0.000	0.000	0.000
125	A	133	LYS	1	0.872	0.915	28.097	9.877	9.877	0.000	0.000	0.000	0.000
126	A	134	GLN	0	-0.010	-0.011	24.842	0.137	0.137	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.049	-0.023	30.171	0.190	0.190	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.018	0.011	32.591	0.275	0.275	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.815	-0.905	31.030	-9.113	-9.113	0.000	0.000	0.000	0.000
130	A	138	LYS	1	0.676	0.827	32.062	9.220	9.220	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.048	0.019	35.688	0.182	0.182	0.000	0.000	0.000	0.000
132	A	140	ILE	0	-0.021	-0.009	36.928	0.208	0.208	0.000	0.000	0.000	0.000
133	A	141	LYS	1	0.902	0.952	35.010	8.690	8.690	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.799	0.916	36.460	8.041	8.041	0.000	0.000	0.000	0.000
135	A	143	GLY	0	0.004	0.016	41.400	0.148	0.148	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.782	-0.866	40.326	-7.342	-7.342	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.051	-0.016	38.635	0.015	0.015	0.000	0.000	0.000	0.000
138	A	146	LYS	1	0.961	0.978	43.101	6.868	6.868	0.000	0.000	0.000	0.000
139	A	147	GLU	-1	-0.904	-0.950	43.669	-6.221	-6.221	0.000	0.000	0.000	0.000
140	A	148	ASN	0	-0.048	-0.039	42.768	-0.094	-0.094	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.017	0.001	38.146	0.020	0.020	0.000	0.000	0.000	0.000
142	A	150	ASP	-1	-0.826	-0.904	37.464	-7.825	-7.825	0.000	0.000	0.000	0.000
143	A	151	ILE	0	0.000	0.011	33.105	0.015	0.015	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.816	-0.902	30.904	-9.256	-9.256	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.033	0.016	34.453	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	154	SER	0	-0.052	-0.060	37.431	0.173	0.173	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.009	0.008	30.960	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.819	-0.873	34.282	-8.330	-8.330	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.060	-0.029	35.986	0.099	0.099	0.000	0.000	0.000	0.000
150	A	158	ILE	0	0.000	0.004	35.230	0.100	0.100	0.000	0.000	0.000	0.000
151	A	159	TYR	0	0.012	-0.049	28.354	-0.133	-0.133	0.000	0.000	0.000	0.000
152	A	160	GLY	0	0.021	0.026	34.015	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	161	PRO	0	0.018	-0.002	36.461	0.010	0.010	0.000	0.000	0.000	0.000
154	A	162	ILE	0	0.014	0.027	33.083	0.086	0.086	0.000	0.000	0.000	0.000
155	A	163	PHE	0	-0.003	-0.017	28.644	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	164	TYR	0	0.019	0.008	34.326	0.032	0.032	0.000	0.000	0.000	0.000
157	A	165	ARG	1	0.818	0.907	37.862	6.989	6.989	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.035	-0.013	31.008	0.073	0.073	0.000	0.000	0.000	0.000
159	A	167	LEU	0	-0.049	-0.028	31.620	-0.083	-0.083	0.000	0.000	0.000	0.000
160	A	168	VAL	0	-0.050	-0.012	35.819	0.060	0.060	0.000	0.000	0.000	0.000
161	A	169	THR	0	-0.049	-0.040	39.575	0.070	0.070	0.000	0.000	0.000	0.000
162	A	170	GLY	0	0.012	0.019	39.309	0.124	0.124	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.846	-0.896	40.384	-6.536	-6.536	0.000	0.000	0.000	0.000
164	A	172	LYS	1	0.878	0.920	40.039	6.601	6.601	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.018	0.024	34.076	0.122	0.122	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.815	-0.885	37.564	-7.122	-7.122	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.775	-0.899	36.761	-7.978	-7.978	0.000	0.000	0.000	0.000
168	A	176	SER	0	-0.041	-0.034	38.834	0.059	0.059	0.000	0.000	0.000	0.000
169	A	177	TYR	0	-0.024	-0.023	38.830	0.115	0.115	0.000	0.000	0.000	0.000
170	A	178	VAL	0	-0.004	-0.014	35.928	0.024	0.024	0.000	0.000	0.000	0.000
171	A	179	HIS	0	0.013	0.002	39.148	-0.135	-0.135	0.000	0.000	0.000	0.000
172	A	180	ASP	-1	-0.879	-0.937	41.452	-6.427	-6.427	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.066	-0.010	38.286	0.086	0.086	0.000	0.000	0.000	0.000
174	A	182	VAL	0	-0.015	-0.015	37.599	0.019	0.019	0.000	0.000	0.000	0.000
175	A	183	ILE	0	0.023	0.011	40.584	0.047	0.047	0.000	0.000	0.000	0.000
176	A	184	ASN	0	-0.062	-0.049	44.178	0.191	0.191	0.000	0.000	0.000	0.000
177	A	185	ALA	0	-0.043	-0.011	40.725	0.083	0.083	0.000	0.000	0.000	0.000
178	A	186	PHE	0	-0.027	-0.008	38.819	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.873	-0.945	43.793	-6.114	-6.114	0.000	0.000	0.000	0.000
180	A	188	GLY	0	0.001	0.008	46.781	0.102	0.102	0.000	0.000	0.000	0.000
181	A	189	ILE	0	0.010	-0.008	48.004	0.091	0.091	0.000	0.000	0.000	0.000
182	A	190	ARG	1	0.858	0.928	50.626	5.692	5.692	0.000	0.000	0.000	0.000
183	A	191	LEU	0	0.033	0.014	53.306	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	192	ARG	1	0.835	0.946	47.538	6.246	6.246	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)