FMO DATABASE

FMODB ID: 9MY32

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2379783.142507
FMO2-HF: Nuclear repulsion	2296048.341979
FMO2-HF: Total energy	-83734.800528
FMO2-MP2: Total energy	-83982.094283

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.
18.606	23.283	21.178	-10.954	-14.897	-0.104

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 : 0.912 / q_NPA : 0.947

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	0.032	0.011	3.895	-4.602	-2.731	-0.009	-0.890	-0.971	0.004
4	A	5	VAL	0	-0.051	-0.021	6.118	2.261	2.261	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.038	0.011	8.512	0.057	0.057	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.048	-0.022	12.098	-0.319	-0.319	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.063	0.029	14.648	0.991	0.991	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.841	-0.931	10.678	-22.973	-22.973	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.031	-0.017	12.897	-0.589	-0.589	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.073	-0.032	8.419	-1.259	-1.259	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.023	0.002	10.691	-0.359	-0.359	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.020	0.002	13.272	1.074	1.074	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.025	0.020	14.559	0.282	0.282	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.059	0.013	16.191	-0.816	-0.816	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.922	0.960	17.222	13.413	13.413	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.031	0.038	12.950	0.070	0.070	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.002	0.011	12.552	-2.036	-2.036	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.045	0.021	11.805	0.612	0.612	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.031	-0.025	10.447	0.136	0.136	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.039	0.017	10.168	-2.256	-2.256	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.041	-0.022	10.488	0.414	0.414	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.077	-0.054	13.035	0.575	0.575	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.021	0.009	16.104	-0.709	-0.709	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.836	-0.906	18.664	-12.787	-12.787	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.020	0.008	21.070	-0.310	-0.310	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.017	-0.006	21.994	0.093	0.093	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.925	0.970	17.630	13.502	13.502	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.005	0.004	12.733	0.297	0.297	0.000	0.000	0.000	0.000
29	A	30	TYR	0	0.055	0.027	13.889	-0.671	-0.671	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.033	0.015	10.477	-0.442	-0.442	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.874	0.928	12.362	20.306	20.306	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.047	-0.017	10.823	1.151	1.151	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.026	0.022	10.764	-0.837	-0.837	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.001	-0.013	7.915	0.523	0.523	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.018	-0.003	2.192	-2.745	-1.113	2.194	-0.947	-2.878	-0.004
36	A	37	PHE	0	0.003	0.008	3.868	-2.015	-1.327	0.007	-0.148	-0.546	0.000
37	A	38	ASP	-1	-0.856	-0.922	1.723	-119.026	-119.480	17.795	-8.659	-8.682	-0.104
38	A	39	GLN	0	0.030	0.008	3.322	9.989	10.011	0.029	0.121	-0.172	-0.001
39	A	40	THR	0	-0.024	-0.014	6.028	-1.210	-1.210	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.909	-0.955	8.316	-18.333	-18.333	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.035	-0.014	10.627	1.541	1.541	0.000	0.000	0.000	0.000
42	A	43	HIS	0	-0.073	-0.030	5.190	6.135	6.135	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.015	0.005	8.466	-2.388	-2.388	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.872	0.926	6.621	33.797	33.797	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.018	0.010	6.216	-2.973	-2.973	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.009	0.000	2.959	1.865	2.783	1.162	-0.431	-1.648	0.001
47	A	48	PRO	0	0.019	0.012	6.807	0.034	0.034	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.022	0.006	7.748	-1.526	-1.526	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.930	0.961	10.858	18.592	18.592	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.018	0.013	14.635	-0.382	-0.382	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.957	0.983	17.445	13.373	13.373	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.009	-0.031	16.843	-0.244	-0.244	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.015	-0.009	16.136	0.475	0.475	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.002	0.020	16.849	-1.022	-1.022	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.061	-0.050	15.277	-0.270	-0.270	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.027	-0.003	17.266	0.584	0.584	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.016	0.014	17.627	-0.687	-0.687	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.792	-0.837	16.089	-18.801	-18.801	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.001	-0.006	18.285	0.955	0.955	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.013	-0.004	19.516	-0.691	-0.691	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.024	-0.009	22.189	0.498	0.498	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.045	0.020	24.939	-0.321	-0.321	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.021	-0.003	27.781	0.211	0.211	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.015	-0.004	31.455	-0.148	-0.148	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.901	0.938	32.800	9.661	9.661	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.920	-0.967	35.564	-8.006	-8.006	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.017	-0.006	37.533	-0.213	-0.213	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.025	0.021	40.063	0.183	0.183	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.005	-0.009	41.477	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.029	0.008	38.384	0.126	0.126	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.010	-0.011	36.836	-0.228	-0.228	0.000	0.000	0.000	0.000
72	A	73	TRP	0	-0.008	0.002	34.811	0.132	0.132	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.026	0.024	33.689	-0.322	-0.322	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.037	-0.025	28.868	0.097	0.097	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.834	-0.913	29.082	-10.981	-10.981	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.016	-0.003	23.299	-0.181	-0.181	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.052	-0.018	22.116	-0.460	-0.460	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.055	-0.018	22.434	-0.718	-0.718	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.024	-0.015	22.982	0.450	0.450	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.018	-0.004	21.261	0.020	0.020	0.000	0.000	0.000	0.000
81	A	82	GLN	0	0.031	0.017	25.851	0.202	0.202	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.011	0.000	27.162	-0.273	-0.273	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.003	0.013	29.093	0.349	0.349	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.009	0.020	30.334	-0.377	-0.377	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.018	0.007	31.835	0.316	0.316	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.061	0.008	34.860	-0.121	-0.121	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.060	-0.033	34.378	0.060	0.060	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.835	-0.886	31.190	-9.904	-9.904	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.052	0.023	32.461	-0.375	-0.375	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.012	0.004	33.907	0.262	0.262	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.792	-0.853	36.732	-8.162	-8.162	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.046	-0.007	38.572	0.200	0.200	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.957	0.981	40.701	6.804	6.804	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.031	-0.007	43.062	0.105	0.105	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.028	-0.002	45.319	0.009	0.009	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.839	0.929	43.615	7.303	7.303	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.917	0.940	45.257	6.318	6.318	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.061	0.008	40.762	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.022	-0.001	41.376	-0.059	-0.059	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.839	-0.880	43.225	-6.589	-6.589	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.109	-0.053	38.704	0.051	0.051	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.034	-0.014	34.905	-0.221	-0.221	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.775	-0.883	38.834	-7.340	-7.340	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.045	-0.034	38.340	-0.270	-0.270	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.011	0.002	36.799	0.162	0.162	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.856	-0.919	35.496	-8.506	-8.506	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.013	-0.001	30.996	-0.266	-0.266	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.005	-0.001	29.016	0.158	0.158	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.028	-0.013	25.148	-0.438	-0.438	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.036	-0.004	25.349	0.372	0.372	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.852	0.905	20.654	13.449	13.449	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.031	-0.004	20.788	0.655	0.655	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.008	0.006	22.291	-0.406	-0.406	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.022	-0.009	23.918	-0.535	-0.535	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.007	0.007	20.353	0.099	0.099	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.787	-0.868	24.419	-10.904	-10.904	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.052	0.010	26.337	-0.253	-0.253	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.911	0.965	27.432	9.266	9.266	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.033	-0.014	23.633	-0.071	-0.071	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.840	0.919	26.741	10.237	10.237	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.004	-0.012	23.931	-0.269	-0.269	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.025	-0.007	26.347	0.558	0.558	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.003	-0.007	25.232	-0.536	-0.536	0.000	0.000	0.000	0.000
124	A	125	THR	0	0.005	-0.041	26.316	0.451	0.451	0.000	0.000	0.000	0.000
125	A	126	MET	0	0.014	-0.013	27.542	-0.453	-0.453	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.830	0.928	29.654	9.607	9.607	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.786	-0.910	24.115	-13.219	-13.219	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.969	0.988	25.276	11.738	11.738	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.043	-0.019	22.466	0.180	0.180	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.049	0.030	25.469	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.870	0.943	27.321	11.121	11.121	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.061	0.039	30.299	-0.288	-0.288	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.066	-0.040	28.325	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.803	0.856	32.601	8.500	8.500	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.001	0.004	33.361	0.219	0.219	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.011	0.018	32.071	-0.309	-0.309	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.838	0.893	30.889	9.460	9.460	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.008	-0.006	27.285	-0.290	-0.290	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.014	0.005	24.675	0.239	0.239	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.010	-0.009	24.091	-0.325	-0.325	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.038	0.030	18.097	0.055	0.055	0.000	0.000	0.000	0.000
142	A	143	ASN	0	0.001	-0.011	18.241	-0.794	-0.794	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.058	0.017	16.849	-0.677	-0.677	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.050	-0.019	13.879	-1.282	-1.282	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.839	0.916	13.574	16.762	16.762	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.071	0.051	13.701	0.124	0.124	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.005	-0.014	9.466	0.220	0.220	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.748	0.881	11.414	17.449	17.449	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.064	0.028	13.293	0.559	0.559	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.015	0.012	12.342	0.724	0.724	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.074	0.035	12.050	0.811	0.811	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.990	0.987	8.385	25.886	25.886	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.974	0.983	9.442	26.144	26.144	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.041	0.024	11.272	1.692	1.692	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.047	-0.041	13.144	1.283	1.283	0.000	0.000	0.000	0.000
156	A	157	MET	0	0.026	0.038	15.124	1.312	1.312	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.026	0.014	16.196	0.984	0.984	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.846	0.923	15.375	18.311	18.311	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.022	0.044	19.542	0.668	0.668	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.027	0.001	20.600	0.614	0.614	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.845	0.939	20.663	14.216	14.216	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.036	-0.033	23.411	0.543	0.543	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.818	-0.902	25.404	-10.609	-10.609	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.018	-0.009	26.573	0.416	0.416	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.866	-0.909	28.756	-9.393	-9.393	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.036	0.004	26.166	0.240	0.240	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.010	-0.007	26.482	-0.401	-0.401	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.043	0.006	21.808	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.048	-0.029	21.556	-0.413	-0.413	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.034	0.016	16.967	0.345	0.345	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.019	0.026	18.567	-0.592	-0.592	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.043	-0.042	13.856	-1.569	-1.569	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.026	-0.039	16.929	-0.990	-0.990	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.009	-0.002	19.143	0.146	0.146	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.036	0.007	19.960	0.487	0.487	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.005	-0.011	19.984	-0.488	-0.488	0.000	0.000	0.000	0.000
177	A	178	TRP	0	-0.008	-0.002	23.308	0.334	0.334	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.011	-0.006	25.235	-0.441	-0.441	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.003	-0.017	27.564	0.556	0.556	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.064	0.028	30.233	-0.263	-0.263	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.794	-0.884	32.878	-8.181	-8.181	0.000	0.000	0.000	0.000
182	A	183	ARG	1	1.001	0.988	34.003	7.486	7.486	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.911	0.954	34.645	7.890	7.890	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.911	0.957	31.250	9.005	9.005	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.023	-0.014	29.916	-0.344	-0.344	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.007	-0.004	29.700	-0.245	-0.245	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.038	0.021	28.608	-0.235	-0.235	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.008	0.000	25.854	-0.411	-0.411	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.848	-0.914	25.432	-10.374	-10.374	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.809	-0.873	26.357	-10.030	-10.030	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.015	0.008	23.826	-0.318	-0.318	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.033	-0.020	21.465	-0.696	-0.696	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.041	0.012	21.762	-0.627	-0.627	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.012	0.019	23.276	-0.310	-0.310	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.016	-0.006	17.297	-0.604	-0.604	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.856	-0.933	18.273	-15.321	-15.321	0.000	0.000	0.000	0.000
197	A	198	GLN	0	-0.014	-0.021	19.488	-0.447	-0.447	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.826	-0.868	18.585	-14.146	-14.146	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.001	0.004	18.573	-0.908	-0.908	0.000	0.000	0.000	0.000
200	A	201	HIS	0	-0.009	-0.006	17.184	-1.449	-1.449	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.063	-0.056	13.030	0.030	0.030	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.803	-0.882	14.044	-16.582	-16.582	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.062	0.024	16.513	-0.353	-0.353	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.031	-0.011	16.536	0.556	0.556	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.003	-0.019	16.069	0.230	0.230	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.834	-0.918	18.618	-14.067	-14.067	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.787	0.869	20.050	14.626	14.626	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.012	-0.001	20.123	0.516	0.516	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.044	0.023	22.864	0.472	0.472	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.882	-0.920	24.848	-9.906	-9.906	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.023	-0.010	25.870	0.443	0.443	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.024	-0.002	24.467	0.432	0.432	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.821	0.898	28.307	10.734	10.734	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.959	0.975	30.600	9.375	9.375	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.749	0.832	30.933	9.433	9.433	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.789	0.858	29.728	10.378	10.378	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.050	0.000	34.196	0.200	0.200	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.958	-0.953	36.420	-7.773	-7.773	0.000	0.000	0.000	0.000

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