FMO DATABASE

FMODB ID: 2J3RR

Calculation Name: 2GEE-A-Xray372

Preferred Name: Fibronectin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2GEE

Chain ID: A

ChEMBL ID: CHEMBL3810

UniProt ID: P02751

Base Structure: X-ray

Registration Date: 2023-09-19

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1705179.976877
FMO2-HF: Nuclear repulsion	1634182.784385
FMO2-HF: Total energy	-70997.192492
FMO2-MP2: Total energy	-71207.881038

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:87:PRO)

Summations of interaction energy for fragment #1(A:87:PRO)

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.
-2.137	0.777	0.101	-1.166	-1.848	0.002

Interaction energy analysis for fragmet #1(A:87:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : -0.019

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	89	GLY	0	-0.001	-0.007	2.588	-1.215	1.368	0.096	-1.083	-1.595	0.002
4	A	90	SER	0	0.005	-0.019	3.833	0.199	0.530	0.005	-0.083	-0.253	0.000
5	A	91	HIS	0	-0.073	-0.033	5.918	-0.209	-0.209	0.000	0.000	0.000	0.000
6	A	92	MET	0	0.088	0.064	9.358	0.084	0.084	0.000	0.000	0.000	0.000
7	A	93	GLU	-1	-0.998	-0.999	8.797	-0.462	-0.462	0.000	0.000	0.000	0.000
8	A	94	VAL	0	0.008	-0.003	9.989	0.039	0.039	0.000	0.000	0.000	0.000
9	A	95	PRO	0	-0.054	-0.028	12.262	0.009	0.009	0.000	0.000	0.000	0.000
10	A	96	GLN	0	0.089	0.040	14.729	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	97	PRO	0	-0.003	-0.013	16.674	0.004	0.004	0.000	0.000	0.000	0.000
12	A	98	THR	0	-0.007	-0.021	20.372	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	99	ASP	-1	-0.891	-0.923	23.063	-0.086	-0.086	0.000	0.000	0.000	0.000
14	A	100	LEU	0	-0.014	0.024	23.563	0.002	0.002	0.000	0.000	0.000	0.000
15	A	101	SER	0	-0.062	-0.042	26.248	0.006	0.006	0.000	0.000	0.000	0.000
16	A	102	PHE	0	0.049	0.008	25.958	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	103	VAL	0	-0.063	-0.009	31.646	0.003	0.003	0.000	0.000	0.000	0.000
18	A	104	ASP	-1	-0.715	-0.893	34.464	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	105	ILE	0	0.028	-0.003	36.928	0.001	0.001	0.000	0.000	0.000	0.000
20	A	106	THR	0	-0.079	-0.048	39.260	0.000	0.000	0.000	0.000	0.000	0.000
21	A	107	ASP	-1	-0.954	-0.956	41.339	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	108	SER	0	-0.018	0.016	38.562	0.001	0.001	0.000	0.000	0.000	0.000
23	A	109	SER	0	-0.012	-0.001	36.403	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	110	ILE	0	-0.018	0.024	31.068	0.000	0.000	0.000	0.000	0.000	0.000
25	A	111	GLY	0	-0.033	-0.023	32.656	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	112	LEU	0	-0.029	0.001	25.214	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	113	ARG	1	0.944	0.960	28.663	0.060	0.060	0.000	0.000	0.000	0.000
28	A	114	TRP	0	-0.016	0.008	23.512	0.000	0.000	0.000	0.000	0.000	0.000
29	A	115	THR	0	-0.029	-0.042	25.317	0.006	0.006	0.000	0.000	0.000	0.000
30	A	116	PRO	0	-0.061	-0.041	23.241	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	117	LEU	0	0.031	0.022	16.123	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	118	ASN	0	0.006	-0.010	18.692	0.013	0.013	0.000	0.000	0.000	0.000
33	A	119	SER	0	-0.054	-0.020	15.049	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	120	SER	0	0.017	0.013	17.088	0.004	0.004	0.000	0.000	0.000	0.000
35	A	121	THR	0	-0.085	-0.057	17.780	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	122	ILE	0	-0.023	0.021	17.696	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	123	ILE	0	-0.044	-0.021	17.499	0.011	0.011	0.000	0.000	0.000	0.000
38	A	124	GLY	0	0.031	0.015	19.027	0.017	0.017	0.000	0.000	0.000	0.000
39	A	125	TYR	0	-0.011	0.009	19.056	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	126	ARG	1	0.870	0.937	15.275	0.156	0.156	0.000	0.000	0.000	0.000
41	A	127	ILE	0	-0.035	-0.003	19.892	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	128	THR	0	0.033	0.019	20.014	0.002	0.002	0.000	0.000	0.000	0.000
43	A	129	VAL	0	-0.021	-0.003	22.889	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	130	VAL	0	0.007	-0.015	23.314	0.003	0.003	0.000	0.000	0.000	0.000
45	A	131	ALA	0	0.043	0.043	26.525	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	132	ALA	0	0.004	-0.013	28.122	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	133	GLY	0	-0.028	-0.026	28.916	0.003	0.003	0.000	0.000	0.000	0.000
48	A	134	GLU	-1	-0.992	-0.983	29.004	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	135	GLY	0	-0.010	-0.016	26.792	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	136	ILE	0	-0.050	-0.041	27.417	0.003	0.003	0.000	0.000	0.000	0.000
51	A	137	PRO	0	-0.011	-0.018	28.056	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	138	ILE	0	-0.023	0.044	21.695	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	139	PHE	0	-0.008	-0.008	26.068	0.003	0.003	0.000	0.000	0.000	0.000
54	A	140	GLU	-1	-0.906	-0.974	20.170	-0.106	-0.106	0.000	0.000	0.000	0.000
55	A	141	ASP	-1	-0.889	-0.934	23.788	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	142	PHE	0	-0.063	-0.035	21.679	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	143	VAL	0	-0.003	0.021	23.197	0.008	0.008	0.000	0.000	0.000	0.000
58	A	144	ASP	-1	-0.867	-0.944	23.027	-0.092	-0.092	0.000	0.000	0.000	0.000
59	A	145	SER	0	-0.029	-0.040	22.034	0.002	0.002	0.000	0.000	0.000	0.000
60	A	146	SER	0	-0.095	-0.038	23.534	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	147	VAL	0	0.000	0.010	26.155	0.007	0.007	0.000	0.000	0.000	0.000
62	A	148	GLY	0	0.024	0.002	25.800	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	149	TYR	0	-0.066	-0.055	27.461	0.002	0.002	0.000	0.000	0.000	0.000
64	A	150	TYR	0	0.061	0.011	26.666	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	151	THR	0	-0.020	-0.011	29.494	0.000	0.000	0.000	0.000	0.000	0.000
66	A	152	VAL	0	0.054	0.054	28.769	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	153	THR	0	-0.024	-0.023	31.918	0.002	0.002	0.000	0.000	0.000	0.000
68	A	154	GLY	0	0.036	-0.004	34.736	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	155	LEU	0	-0.027	-0.004	32.175	0.000	0.000	0.000	0.000	0.000	0.000
70	A	156	GLU	-1	-0.898	-0.959	35.519	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	157	PRO	0	-0.026	-0.044	37.042	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	158	GLY	0	-0.008	-0.011	38.962	0.001	0.001	0.000	0.000	0.000	0.000
73	A	159	ILE	0	-0.017	0.015	33.137	0.000	0.000	0.000	0.000	0.000	0.000
74	A	160	ASP	-1	-0.867	-0.960	30.358	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	161	TYR	0	0.031	0.031	29.208	0.001	0.001	0.000	0.000	0.000	0.000
76	A	162	ASP	-1	-0.839	-0.929	23.015	-0.089	-0.089	0.000	0.000	0.000	0.000
77	A	163	ILE	0	-0.018	-0.016	24.775	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	164	SER	0	0.005	-0.030	19.272	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	165	VAL	0	-0.008	0.000	20.418	0.001	0.001	0.000	0.000	0.000	0.000
80	A	166	TYR	0	-0.014	-0.017	14.113	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	167	THR	0	-0.030	-0.001	14.720	0.006	0.006	0.000	0.000	0.000	0.000
82	A	168	VAL	0	0.056	0.019	14.532	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	169	LYS	1	0.948	0.944	12.999	0.310	0.310	0.000	0.000	0.000	0.000
84	A	170	ASN	0	-0.015	-0.017	13.318	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	171	GLY	0	0.014	0.013	12.767	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	172	GLY	0	0.014	0.021	9.730	-0.071	-0.071	0.000	0.000	0.000	0.000
87	A	173	GLU	-1	-0.849	-0.913	9.947	-0.152	-0.152	0.000	0.000	0.000	0.000
88	A	174	SER	0	-0.050	0.008	10.065	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	175	THR	0	0.012	0.009	11.549	0.003	0.003	0.000	0.000	0.000	0.000
90	A	176	PRO	0	0.001	0.001	12.846	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	177	THR	0	-0.049	-0.006	16.543	0.005	0.005	0.000	0.000	0.000	0.000
92	A	178	THR	0	0.022	0.005	19.744	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	179	LEU	0	-0.049	-0.024	22.471	0.001	0.001	0.000	0.000	0.000	0.000
94	A	180	THR	0	0.004	0.019	26.057	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	181	GLN	0	-0.096	-0.050	28.804	0.002	0.002	0.000	0.000	0.000	0.000
96	A	182	GLN	0	-0.031	-0.006	31.933	0.003	0.003	0.000	0.000	0.000	0.000
97	A	183	THR	0	0.029	0.022	35.112	0.001	0.001	0.000	0.000	0.000	0.000
98	A	184	ALA	0	-0.030	-0.002	37.186	0.002	0.002	0.000	0.000	0.000	0.000
99	A	185	VAL	0	0.053	0.033	40.788	0.000	0.000	0.000	0.000	0.000	0.000
100	A	186	PRO	0	0.000	-0.017	43.595	0.000	0.000	0.000	0.000	0.000	0.000
101	A	187	PRO	0	0.003	0.011	46.100	0.001	0.001	0.000	0.000	0.000	0.000
102	A	188	PRO	0	0.009	0.017	49.204	0.000	0.000	0.000	0.000	0.000	0.000
103	A	189	THR	0	-0.030	-0.041	52.059	0.000	0.000	0.000	0.000	0.000	0.000
104	A	190	ASP	-1	-0.856	-0.939	54.527	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	191	LEU	0	0.046	0.044	57.970	0.001	0.001	0.000	0.000	0.000	0.000
106	A	192	ARG	1	0.797	0.890	59.776	0.017	0.017	0.000	0.000	0.000	0.000
107	A	193	PHE	0	0.030	0.012	62.278	0.000	0.000	0.000	0.000	0.000	0.000
108	A	194	THR	0	-0.037	-0.029	66.368	0.000	0.000	0.000	0.000	0.000	0.000
109	A	195	ASN	0	0.013	0.011	69.906	0.000	0.000	0.000	0.000	0.000	0.000
110	A	196	ILE	0	-0.037	-0.025	71.624	0.000	0.000	0.000	0.000	0.000	0.000
111	A	197	GLY	0	0.021	0.006	74.386	0.000	0.000	0.000	0.000	0.000	0.000
112	A	198	PRO	0	-0.040	-0.027	75.128	0.000	0.000	0.000	0.000	0.000	0.000
113	A	199	ASP	-1	-0.869	-0.923	74.045	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	200	THR	0	-0.031	-0.020	71.669	0.000	0.000	0.000	0.000	0.000	0.000
115	A	201	MET	0	-0.044	-0.007	67.235	0.000	0.000	0.000	0.000	0.000	0.000
116	A	202	ARG	1	0.931	0.984	66.728	0.014	0.014	0.000	0.000	0.000	0.000
117	A	203	VAL	0	0.022	0.007	61.598	0.000	0.000	0.000	0.000	0.000	0.000
118	A	204	THR	0	-0.003	-0.010	62.354	0.000	0.000	0.000	0.000	0.000	0.000
119	A	205	TRP	0	-0.024	-0.008	56.244	0.000	0.000	0.000	0.000	0.000	0.000
120	A	206	ALA	0	0.014	0.018	56.479	0.001	0.001	0.000	0.000	0.000	0.000
121	A	207	PRO	0	0.021	0.000	53.859	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	208	PRO	0	-0.014	0.017	48.763	0.000	0.000	0.000	0.000	0.000	0.000
123	A	209	PRO	0	-0.006	-0.015	49.353	0.001	0.001	0.000	0.000	0.000	0.000
124	A	210	SER	0	-0.040	-0.042	46.898	0.000	0.000	0.000	0.000	0.000	0.000
125	A	211	ILE	0	0.043	0.029	44.773	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	212	ASP	-1	-0.933	-0.945	47.372	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	213	LEU	0	-0.071	-0.042	47.776	0.000	0.000	0.000	0.000	0.000	0.000
128	A	214	THR	0	0.021	0.011	48.475	0.000	0.000	0.000	0.000	0.000	0.000
129	A	215	ASN	0	-0.054	-0.045	50.496	0.001	0.001	0.000	0.000	0.000	0.000
130	A	216	PHE	0	0.008	0.016	51.936	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	217	LEU	0	0.004	-0.002	52.888	0.001	0.001	0.000	0.000	0.000	0.000
132	A	218	VAL	0	-0.045	-0.036	54.762	0.000	0.000	0.000	0.000	0.000	0.000
133	A	219	ARG	1	0.826	0.901	50.944	0.022	0.022	0.000	0.000	0.000	0.000
134	A	220	TYR	0	-0.005	-0.024	58.082	0.000	0.000	0.000	0.000	0.000	0.000
135	A	221	SER	0	0.105	0.061	60.444	0.000	0.000	0.000	0.000	0.000	0.000
136	A	222	PRO	0	0.036	0.019	63.078	0.000	0.000	0.000	0.000	0.000	0.000
137	A	223	VAL	0	-0.016	-0.018	62.678	0.000	0.000	0.000	0.000	0.000	0.000
138	A	224	LYS	1	0.862	0.927	63.495	0.014	0.014	0.000	0.000	0.000	0.000
139	A	225	ASN	0	-0.011	-0.010	63.717	0.000	0.000	0.000	0.000	0.000	0.000
140	A	226	GLU	-1	-0.923	-0.951	58.243	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	227	GLU	-1	-0.893	-0.958	57.500	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	228	ASP	-1	-1.012	-0.984	60.616	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	229	VAL	0	-0.114	-0.050	57.702	0.000	0.000	0.000	0.000	0.000	0.000
144	A	230	ALA	0	-0.009	0.004	60.956	0.000	0.000	0.000	0.000	0.000	0.000
145	A	231	GLU	-1	-0.912	-0.984	55.649	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	232	LEU	0	-0.039	-0.022	58.749	0.001	0.001	0.000	0.000	0.000	0.000
147	A	233	SER	0	-0.001	0.025	55.789	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	234	ILE	0	-0.025	-0.021	57.165	0.001	0.001	0.000	0.000	0.000	0.000
149	A	235	SER	0	0.040	0.024	56.631	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	236	PRO	0	0.054	0.030	53.229	0.000	0.000	0.000	0.000	0.000	0.000
151	A	237	SER	0	-0.017	-0.012	55.115	0.000	0.000	0.000	0.000	0.000	0.000
152	A	238	ASP	-1	-0.961	-0.975	57.782	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	239	ASN	0	-0.041	-0.026	58.497	0.000	0.000	0.000	0.000	0.000	0.000
154	A	240	ALA	0	-0.052	-0.045	59.942	0.000	0.000	0.000	0.000	0.000	0.000
155	A	241	VAL	0	0.039	0.028	61.920	0.000	0.000	0.000	0.000	0.000	0.000
156	A	242	VAL	0	-0.038	-0.021	64.233	0.000	0.000	0.000	0.000	0.000	0.000
157	A	243	LEU	0	0.011	0.018	63.395	0.000	0.000	0.000	0.000	0.000	0.000
158	A	244	THR	0	0.026	-0.014	67.469	0.000	0.000	0.000	0.000	0.000	0.000
159	A	245	ASN	0	-0.016	0.001	69.988	0.000	0.000	0.000	0.000	0.000	0.000
160	A	246	LEU	0	-0.023	0.010	67.699	0.000	0.000	0.000	0.000	0.000	0.000
161	A	247	LEU	0	0.047	0.006	71.309	0.000	0.000	0.000	0.000	0.000	0.000
162	A	248	PRO	0	0.058	0.030	73.209	0.000	0.000	0.000	0.000	0.000	0.000
163	A	249	GLY	0	-0.036	-0.007	74.966	0.000	0.000	0.000	0.000	0.000	0.000
164	A	250	THR	0	-0.036	-0.010	69.156	0.000	0.000	0.000	0.000	0.000	0.000
165	A	251	GLU	-1	-0.905	-0.965	66.004	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	252	TYR	0	0.048	0.021	64.917	0.000	0.000	0.000	0.000	0.000	0.000
167	A	253	VAL	0	-0.010	-0.012	58.855	0.000	0.000	0.000	0.000	0.000	0.000
168	A	254	VAL	0	0.026	0.006	60.025	0.000	0.000	0.000	0.000	0.000	0.000
169	A	255	SER	0	-0.085	-0.043	54.795	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	256	VAL	0	0.050	0.014	55.075	0.001	0.001	0.000	0.000	0.000	0.000
171	A	257	SER	0	0.021	0.008	50.265	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	258	SER	0	0.023	0.006	48.515	0.001	0.001	0.000	0.000	0.000	0.000
173	A	259	VAL	0	-0.004	0.007	47.852	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	260	TYR	0	0.038	0.022	40.839	0.002	0.002	0.000	0.000	0.000	0.000
175	A	261	GLU	-1	-0.837	-0.914	42.841	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	262	GLN	0	-0.069	-0.037	43.334	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	263	HIS	0	-0.036	-0.011	39.932	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	264	GLU	-1	-0.788	-0.882	44.017	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	265	SER	0	-0.026	0.017	44.844	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	266	THR	0	0.004	-0.008	45.140	0.000	0.000	0.000	0.000	0.000	0.000
181	A	267	PRO	0	-0.045	-0.019	47.534	0.001	0.001	0.000	0.000	0.000	0.000
182	A	268	LEU	0	-0.015	0.030	51.289	0.000	0.000	0.000	0.000	0.000	0.000
183	A	269	ARG	1	0.951	0.948	52.425	0.023	0.023	0.000	0.000	0.000	0.000
184	A	270	GLY	0	-0.012	-0.007	56.410	0.000	0.000	0.000	0.000	0.000	0.000
185	A	271	ARG	1	0.898	0.947	58.175	0.019	0.019	0.000	0.000	0.000	0.000
186	A	272	GLN	0	0.054	0.040	63.113	0.000	0.000	0.000	0.000	0.000	0.000
187	A	273	LYS	1	0.906	0.971	66.777	0.014	0.014	0.000	0.000	0.000	0.000
188	A	274	THR	0	-0.048	-0.034	70.068	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:87:PRO)