FMO DATABASE

FMODB ID: 37N6L

Calculation Name: 2BA0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BA0

Chain ID: A

ChEMBL ID:

UniProt ID: O29757

Base Structure: X-ray

Registration Date: 2023-09-26

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	218
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2378635.888564
FMO2-HF: Nuclear repulsion	2294903.323696
FMO2-HF: Total energy	-83732.564868
FMO2-MP2: Total energy	-83980.056378

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:2:ARG)

Summations of interaction energy for fragment #1(A:2: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.
45.849	57.902	3.055	-5.985	-9.125	-0.042

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.924 / q_NPA : 0.952

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	4	ILE	0	0.017	0.012	3.735	-7.444	-5.416	-0.013	-0.981	-1.034	0.002
4	A	5	VAL	0	-0.022	-0.006	6.310	2.162	2.162	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.004	-0.016	8.692	-0.115	-0.115	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.044	-0.027	12.214	-0.118	-0.118	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.039	0.023	14.748	0.765	0.765	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.859	-0.925	11.821	-20.686	-20.686	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.048	-0.031	13.171	-0.701	-0.701	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.051	-0.023	8.812	-1.171	-1.171	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.016	0.002	11.010	-0.287	-0.287	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.028	0.012	13.446	1.146	1.146	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.010	0.002	15.029	0.453	0.453	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.054	0.012	15.922	-1.081	-1.081	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.916	0.958	17.355	13.796	13.796	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.033	0.034	12.390	-0.068	-0.068	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.024	-0.001	12.561	-1.776	-1.776	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.052	0.029	11.927	0.839	0.839	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.008	-0.006	10.420	0.343	0.343	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.011	-0.005	11.168	-1.687	-1.687	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.028	-0.020	11.184	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.021	-0.020	13.880	0.526	0.526	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.002	-0.002	17.028	-0.503	-0.503	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.900	-0.946	19.355	-12.285	-12.285	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.026	0.012	21.798	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.035	-0.018	21.989	0.065	0.065	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.940	0.983	18.110	13.462	13.462	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.005	0.005	13.179	0.266	0.266	0.000	0.000	0.000	0.000
29	A	30	TYR	0	0.039	0.018	14.488	-0.528	-0.528	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.053	0.032	10.786	-0.502	-0.502	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.917	0.966	12.752	20.003	20.003	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.050	-0.021	11.238	1.213	1.213	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.026	0.024	10.418	-1.112	-1.112	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.012	-0.020	7.867	0.299	0.299	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.030	-0.009	2.299	-2.125	-0.476	0.854	-0.603	-1.900	0.001
36	A	37	PHE	0	0.025	0.017	3.581	-1.298	-0.584	0.016	-0.166	-0.564	-0.001
37	A	38	ASP	-1	-0.915	-0.974	2.540	-92.909	-86.348	1.896	-3.914	-4.544	-0.045
38	A	39	GLN	0	0.032	0.023	3.745	10.527	10.682	0.004	-0.015	-0.144	0.000
39	A	40	THR	0	-0.047	-0.031	5.582	-1.398	-1.398	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.907	-0.955	7.603	-18.637	-18.637	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.042	-0.006	10.467	1.965	1.965	0.000	0.000	0.000	0.000
42	A	43	HIS	0	-0.050	-0.041	5.453	5.635	5.635	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.004	0.011	8.270	-2.830	-2.830	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.899	0.945	6.940	34.429	34.429	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.043	0.023	6.836	-3.478	-3.478	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.039	-0.015	2.993	1.356	2.302	0.298	-0.306	-0.939	0.001
47	A	48	PRO	0	0.028	0.014	7.449	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.022	0.014	7.894	-1.109	-1.109	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.960	0.962	11.156	18.574	18.574	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.014	0.020	14.795	-0.403	-0.403	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.943	0.967	17.741	13.001	13.001	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.040	0.008	16.703	-0.211	-0.211	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.021	-0.014	16.659	0.783	0.783	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.011	0.004	16.999	-1.024	-1.024	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.029	-0.004	15.347	-0.295	-0.295	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.041	-0.007	17.404	0.325	0.325	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.001	0.010	17.349	-0.800	-0.800	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.826	-0.908	15.915	-19.153	-19.153	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.004	-0.007	18.174	0.941	0.941	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.017	-0.016	19.781	-0.602	-0.602	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.028	-0.003	22.401	0.516	0.516	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.031	0.003	25.410	-0.263	-0.263	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.005	0.001	28.130	0.186	0.186	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.016	-0.008	31.696	-0.135	-0.135	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.965	0.984	33.940	9.210	9.210	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.929	-0.974	35.719	-7.870	-7.870	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.001	0.005	37.667	-0.207	-0.207	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.017	0.018	39.756	0.146	0.146	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.002	-0.008	41.458	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.022	-0.004	38.658	0.101	0.101	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.008	-0.015	36.849	-0.231	-0.231	0.000	0.000	0.000	0.000
72	A	73	TRP	0	0.002	0.002	34.753	0.101	0.101	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.021	0.032	33.704	-0.326	-0.326	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.034	-0.021	29.066	0.112	0.112	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.912	-0.954	29.666	-10.799	-10.799	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.007	-0.012	23.098	-0.166	-0.166	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.023	0.006	23.122	-0.589	-0.589	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.014	-0.009	22.568	-0.698	-0.698	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.054	-0.029	22.794	0.424	0.424	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.024	-0.012	21.728	0.010	0.010	0.000	0.000	0.000	0.000
81	A	82	GLN	0	0.027	0.012	25.947	0.114	0.114	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.011	-0.001	26.950	-0.295	-0.295	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.013	0.009	28.875	0.343	0.343	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.023	0.007	30.383	-0.313	-0.313	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.022	0.019	31.780	0.342	0.342	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.082	0.022	34.974	-0.108	-0.108	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.031	-0.016	34.891	0.071	0.071	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.905	-0.920	30.729	-10.193	-10.193	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.056	0.022	32.618	-0.395	-0.395	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.021	-0.017	33.749	0.281	0.281	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.839	-0.908	36.592	-8.213	-8.213	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.049	-0.017	38.255	0.222	0.222	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.946	0.978	40.626	6.848	6.848	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.047	0.008	43.412	0.081	0.081	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.008	0.005	45.584	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.871	0.946	43.366	7.280	7.280	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.986	1.011	45.415	6.191	6.191	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.092	0.028	41.289	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.036	0.014	41.448	-0.132	-0.132	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.918	-0.961	43.543	-6.636	-6.636	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.135	-0.057	38.103	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.060	-0.044	34.345	-0.209	-0.209	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.842	-0.908	38.694	-7.381	-7.381	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.023	-0.033	38.267	-0.255	-0.255	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.043	-0.013	36.814	0.147	0.147	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.847	-0.900	36.040	-8.382	-8.382	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.009	-0.001	31.003	-0.274	-0.274	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.001	-0.010	29.293	0.193	0.193	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.013	0.008	25.344	-0.417	-0.417	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.011	-0.011	25.676	0.308	0.308	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.881	0.924	20.233	13.717	13.717	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.031	-0.006	20.593	0.658	0.658	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.004	0.010	22.302	-0.473	-0.473	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.007	-0.015	23.978	-0.447	-0.447	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.001	0.015	20.171	0.171	0.171	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.799	-0.884	24.211	-11.099	-11.099	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.057	0.002	26.008	-0.254	-0.254	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.900	0.972	27.196	9.206	9.206	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.024	-0.004	23.598	-0.109	-0.109	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.911	0.958	26.676	9.893	9.893	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.005	0.000	24.064	-0.371	-0.371	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.049	-0.026	26.535	0.570	0.570	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.008	-0.015	25.245	-0.472	-0.472	0.000	0.000	0.000	0.000
124	A	125	THR	0	0.005	-0.065	26.043	0.447	0.447	0.000	0.000	0.000	0.000
125	A	126	MET	0	0.034	-0.004	27.410	-0.426	-0.426	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.862	0.966	29.559	9.240	9.240	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.851	-0.948	24.218	-12.938	-12.938	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.959	0.984	24.862	12.001	12.001	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.067	-0.031	22.619	0.209	0.209	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.053	0.007	25.603	-0.091	-0.091	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.979	0.999	27.340	10.821	10.821	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.002	0.027	30.361	-0.272	-0.272	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.043	-0.042	28.622	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.860	0.934	32.835	8.430	8.430	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.007	0.003	33.483	0.194	0.194	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.007	0.011	32.443	-0.286	-0.286	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.939	0.968	31.028	9.330	9.330	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.008	-0.002	27.294	-0.301	-0.301	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.007	0.008	24.654	0.201	0.201	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.003	0.003	24.342	-0.364	-0.364	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.033	0.032	18.556	0.109	0.109	0.000	0.000	0.000	0.000
142	A	143	ASN	0	0.000	-0.004	18.396	-1.061	-1.061	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.107	0.041	17.311	-0.663	-0.663	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.043	-0.013	14.314	-1.207	-1.207	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.844	0.920	13.714	17.266	17.266	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.076	0.050	14.021	0.179	0.179	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.027	-0.023	9.647	0.144	0.144	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.821	0.910	11.451	17.891	17.891	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.059	0.033	13.174	0.485	0.485	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.021	-0.010	13.025	0.725	0.725	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.080	0.035	11.883	0.588	0.588	0.000	0.000	0.000	0.000
152	A	153	LYS	1	1.012	0.998	8.267	27.354	27.354	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.961	0.993	10.001	25.959	25.959	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.028	0.009	11.785	1.582	1.582	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.074	-0.080	13.361	1.212	1.212	0.000	0.000	0.000	0.000
156	A	157	MET	0	0.041	0.057	15.373	1.146	1.146	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.024	0.029	16.114	0.903	0.903	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.875	0.964	16.109	18.215	18.215	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.046	0.074	19.939	0.702	0.702	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.048	0.010	20.534	0.616	0.616	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.870	0.939	20.492	14.407	14.407	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.027	-0.061	23.744	0.520	0.520	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.808	-0.907	25.583	-10.556	-10.556	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.049	-0.010	26.733	0.450	0.450	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.955	-0.974	28.735	-9.629	-9.629	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.045	-0.005	26.713	0.310	0.310	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.041	-0.011	26.925	-0.149	-0.149	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.038	0.002	22.035	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.067	-0.031	21.934	-0.421	-0.421	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.025	0.004	17.240	0.305	0.305	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.004	0.023	18.874	-0.463	-0.463	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.023	-0.029	13.934	-1.444	-1.444	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.020	-0.027	17.296	-1.131	-1.131	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.031	0.010	19.397	0.243	0.243	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.054	0.000	20.313	0.490	0.490	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.024	-0.025	20.165	-0.426	-0.426	0.000	0.000	0.000	0.000
177	A	178	TRP	0	-0.018	0.004	23.618	0.338	0.338	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.008	-0.005	25.767	-0.346	-0.346	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.024	-0.041	28.013	0.533	0.533	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.079	0.031	30.642	-0.256	-0.256	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.809	-0.892	33.316	-8.202	-8.202	0.000	0.000	0.000	0.000
182	A	183	ARG	1	1.007	1.001	34.513	7.459	7.459	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.929	0.946	35.169	7.854	7.854	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.984	1.005	31.714	9.031	9.031	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.042	-0.026	30.301	-0.319	-0.319	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.044	-0.014	30.246	-0.223	-0.223	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.054	0.027	28.841	-0.235	-0.235	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.007	-0.008	26.273	-0.381	-0.381	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.935	-0.974	25.848	-10.435	-10.435	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.885	-0.950	26.389	-10.091	-10.091	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.022	0.011	24.136	-0.264	-0.264	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.048	-0.030	21.081	-0.718	-0.718	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.044	0.013	21.937	-0.610	-0.610	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.006	0.018	23.576	-0.267	-0.267	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.010	-0.005	17.718	-0.588	-0.588	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.930	-0.977	18.702	-14.795	-14.795	0.000	0.000	0.000	0.000
197	A	198	GLN	0	-0.027	-0.024	19.925	-0.321	-0.321	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.948	-0.966	18.657	-14.067	-14.067	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.004	0.003	18.691	-0.943	-0.943	0.000	0.000	0.000	0.000
200	A	201	HIS	0	0.007	-0.003	17.257	-1.215	-1.215	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.052	-0.028	13.768	0.117	0.117	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.822	-0.890	14.812	-16.011	-16.011	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.040	0.012	16.358	-0.742	-0.742	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.003	0.000	16.860	0.554	0.554	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.016	-0.044	16.087	0.276	0.276	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.872	-0.935	18.675	-13.610	-13.610	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.875	0.934	21.123	14.101	14.101	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.010	-0.003	20.212	0.486	0.486	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.046	0.020	23.218	0.460	0.460	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.983	-0.989	25.060	-10.306	-10.306	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.005	0.002	26.206	0.436	0.436	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.003	-0.011	24.477	0.441	0.441	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.954	0.992	28.652	10.571	10.571	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.959	0.970	30.919	9.233	9.233	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.899	0.948	31.132	9.380	9.380	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.784	0.888	30.264	10.227	10.227	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.086	-0.014	34.318	0.224	0.224	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.964	-0.971	37.181	-7.653	-7.653	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)