FMO DATABASE

FMODB ID: Z65LN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1699476.455562
FMO2-HF: Nuclear repulsion	1628476.795156
FMO2-HF: Total energy	-70999.660406
FMO2-MP2: Total energy	-71209.970527

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.
-4.355	-1.591	0.09	-1.176	-1.678	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 : -0.023 / q_NPA : -0.031

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	0.006	0.011	2.807	-1.821	0.741	0.090	-1.136	-1.516	0.002
4	A	90	SER	0	-0.030	-0.017	4.683	-0.636	-0.434	0.000	-0.040	-0.162	0.000
5	A	91	HIS	0	0.000	-0.025	5.642	-0.538	-0.538	0.000	0.000	0.000	0.000
6	A	92	MET	0	0.006	0.042	9.470	0.072	0.072	0.000	0.000	0.000	0.000
7	A	93	GLU	-1	-0.870	-0.933	8.108	-0.294	-0.294	0.000	0.000	0.000	0.000
8	A	94	VAL	0	0.002	-0.011	10.723	0.020	0.020	0.000	0.000	0.000	0.000
9	A	95	PRO	0	-0.031	-0.020	12.864	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	96	GLN	0	0.079	0.051	15.352	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	97	PRO	0	-0.009	0.004	17.323	0.020	0.020	0.000	0.000	0.000	0.000
12	A	98	THR	0	-0.034	-0.050	21.093	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	99	ASP	-1	-0.862	-0.906	23.998	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	100	LEU	0	-0.020	0.013	23.430	0.003	0.003	0.000	0.000	0.000	0.000
15	A	101	SER	0	-0.048	-0.016	26.624	0.003	0.003	0.000	0.000	0.000	0.000
16	A	102	PHE	0	0.030	0.008	26.744	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	103	VAL	0	-0.063	-0.022	32.020	0.005	0.005	0.000	0.000	0.000	0.000
18	A	104	ASP	-1	-0.719	-0.869	34.448	-0.063	-0.063	0.000	0.000	0.000	0.000
19	A	105	ILE	0	-0.035	-0.022	37.165	0.004	0.004	0.000	0.000	0.000	0.000
20	A	106	THR	0	-0.039	-0.020	39.530	0.000	0.000	0.000	0.000	0.000	0.000
21	A	107	ASP	-1	-0.942	-0.975	41.112	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	108	SER	0	-0.022	-0.014	38.822	0.000	0.000	0.000	0.000	0.000	0.000
23	A	109	SER	0	-0.044	-0.010	36.075	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	110	ILE	0	-0.022	0.020	30.824	0.002	0.002	0.000	0.000	0.000	0.000
25	A	111	GLY	0	-0.026	-0.026	32.725	0.000	0.000	0.000	0.000	0.000	0.000
26	A	112	LEU	0	-0.019	-0.004	25.496	0.001	0.001	0.000	0.000	0.000	0.000
27	A	113	ARG	1	0.947	0.959	28.871	0.039	0.039	0.000	0.000	0.000	0.000
28	A	114	TRP	0	-0.010	0.003	23.664	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	115	THR	0	-0.054	-0.044	25.660	0.005	0.005	0.000	0.000	0.000	0.000
30	A	116	PRO	0	-0.015	-0.022	23.754	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	117	LEU	0	0.017	0.027	17.035	0.004	0.004	0.000	0.000	0.000	0.000
32	A	118	ASN	0	0.005	-0.012	19.057	0.019	0.019	0.000	0.000	0.000	0.000
33	A	119	SER	0	-0.051	-0.009	15.362	0.023	0.023	0.000	0.000	0.000	0.000
34	A	120	SER	0	0.018	0.010	17.456	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	121	THR	0	-0.036	-0.033	17.980	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	122	ILE	0	0.011	0.032	18.153	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	123	ILE	0	-0.067	-0.042	18.053	0.011	0.011	0.000	0.000	0.000	0.000
38	A	124	GLY	0	0.023	0.003	19.217	0.009	0.009	0.000	0.000	0.000	0.000
39	A	125	TYR	0	-0.012	-0.004	19.270	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	126	ARG	1	0.794	0.858	15.712	0.240	0.240	0.000	0.000	0.000	0.000
41	A	127	ILE	0	-0.037	-0.013	20.136	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	128	THR	0	0.011	0.002	20.139	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	129	VAL	0	0.015	0.022	22.981	0.001	0.001	0.000	0.000	0.000	0.000
44	A	130	VAL	0	0.007	-0.015	22.974	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	131	ALA	0	0.043	0.032	26.404	0.003	0.003	0.000	0.000	0.000	0.000
46	A	132	ALA	0	-0.017	-0.012	28.479	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	133	GLY	0	-0.037	-0.028	29.271	0.005	0.005	0.000	0.000	0.000	0.000
48	A	134	GLU	-1	-0.965	-0.974	29.766	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	135	GLY	0	-0.021	-0.014	26.368	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	136	ILE	0	-0.040	-0.036	26.964	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	137	PRO	0	-0.007	0.006	28.389	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	138	ILE	0	-0.035	0.011	22.766	0.000	0.000	0.000	0.000	0.000	0.000
53	A	139	PHE	0	-0.005	-0.010	26.404	0.004	0.004	0.000	0.000	0.000	0.000
54	A	140	GLU	-1	-0.846	-0.911	20.163	-0.197	-0.197	0.000	0.000	0.000	0.000
55	A	141	ASP	-1	-0.862	-0.918	23.874	-0.084	-0.084	0.000	0.000	0.000	0.000
56	A	142	PHE	0	-0.082	-0.054	21.872	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	143	VAL	0	0.015	0.022	23.279	0.010	0.010	0.000	0.000	0.000	0.000
58	A	144	ASP	-1	-0.855	-0.934	23.286	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	145	SER	0	-0.038	-0.026	22.282	0.001	0.001	0.000	0.000	0.000	0.000
60	A	146	SER	0	-0.055	-0.024	23.708	0.004	0.004	0.000	0.000	0.000	0.000
61	A	147	VAL	0	-0.034	-0.009	26.260	0.005	0.005	0.000	0.000	0.000	0.000
62	A	148	GLY	0	0.039	0.016	25.869	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	149	TYR	0	-0.062	-0.045	27.572	0.003	0.003	0.000	0.000	0.000	0.000
64	A	150	TYR	0	0.017	0.004	26.587	0.000	0.000	0.000	0.000	0.000	0.000
65	A	151	THR	0	-0.004	-0.005	29.666	0.004	0.004	0.000	0.000	0.000	0.000
66	A	152	VAL	0	-0.008	0.011	29.110	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	153	THR	0	0.001	-0.005	32.334	0.002	0.002	0.000	0.000	0.000	0.000
68	A	154	GLY	0	0.017	0.006	35.206	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	155	LEU	0	-0.011	0.001	31.897	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	156	GLU	-1	-0.823	-0.885	35.751	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	157	PRO	0	0.005	-0.005	37.221	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	158	GLY	0	-0.021	-0.010	39.455	0.000	0.000	0.000	0.000	0.000	0.000
73	A	159	ILE	0	-0.031	-0.001	33.987	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	160	ASP	-1	-0.800	-0.881	31.067	-0.077	-0.077	0.000	0.000	0.000	0.000
75	A	161	TYR	0	0.032	0.012	29.311	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	162	ASP	-1	-0.784	-0.848	23.049	-0.132	-0.132	0.000	0.000	0.000	0.000
77	A	163	ILE	0	-0.021	-0.018	25.019	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	164	SER	0	-0.013	-0.031	19.640	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	165	VAL	0	-0.027	-0.007	20.636	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	166	TYR	0	-0.003	-0.003	14.381	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	167	THR	0	-0.025	-0.022	15.985	0.019	0.019	0.000	0.000	0.000	0.000
82	A	168	VAL	0	0.044	0.027	14.834	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	169	LYS	1	0.885	0.917	13.651	0.031	0.031	0.000	0.000	0.000	0.000
84	A	170	ASN	0	-0.012	-0.013	13.326	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	171	GLY	0	0.022	0.020	12.933	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	172	GLY	0	-0.019	0.010	9.791	-0.103	-0.103	0.000	0.000	0.000	0.000
87	A	173	GLU	-1	-0.831	-0.916	9.962	-0.209	-0.209	0.000	0.000	0.000	0.000
88	A	174	SER	0	-0.049	-0.024	10.285	-0.086	-0.086	0.000	0.000	0.000	0.000
89	A	175	THR	0	-0.014	-0.011	11.979	-0.059	-0.059	0.000	0.000	0.000	0.000
90	A	176	PRO	0	0.019	0.033	13.100	0.033	0.033	0.000	0.000	0.000	0.000
91	A	177	THR	0	-0.046	-0.021	16.650	0.010	0.010	0.000	0.000	0.000	0.000
92	A	178	THR	0	-0.067	-0.063	19.844	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	179	LEU	0	-0.018	-0.013	22.449	0.009	0.009	0.000	0.000	0.000	0.000
94	A	180	THR	0	-0.023	-0.026	26.083	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	181	GLN	0	-0.048	-0.037	28.751	0.006	0.006	0.000	0.000	0.000	0.000
96	A	182	GLN	0	-0.048	-0.030	32.000	0.001	0.001	0.000	0.000	0.000	0.000
97	A	183	THR	0	0.004	-0.009	35.290	0.003	0.003	0.000	0.000	0.000	0.000
98	A	184	ALA	0	-0.021	0.000	37.284	0.001	0.001	0.000	0.000	0.000	0.000
99	A	185	VAL	0	0.035	0.017	40.718	0.000	0.000	0.000	0.000	0.000	0.000
100	A	186	PRO	0	0.038	0.009	43.393	0.002	0.002	0.000	0.000	0.000	0.000
101	A	187	PRO	0	-0.007	0.024	46.122	0.001	0.001	0.000	0.000	0.000	0.000
102	A	188	PRO	0	0.019	0.022	49.200	0.000	0.000	0.000	0.000	0.000	0.000
103	A	189	THR	0	-0.027	-0.034	51.896	0.001	0.001	0.000	0.000	0.000	0.000
104	A	190	ASP	-1	-0.816	-0.883	54.548	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	191	LEU	0	0.042	0.031	58.047	0.000	0.000	0.000	0.000	0.000	0.000
106	A	192	ARG	1	0.752	0.844	59.681	0.020	0.020	0.000	0.000	0.000	0.000
107	A	193	PHE	0	0.028	0.002	61.825	0.000	0.000	0.000	0.000	0.000	0.000
108	A	194	THR	0	-0.049	-0.029	66.343	0.000	0.000	0.000	0.000	0.000	0.000
109	A	195	ASN	0	0.025	0.005	69.901	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	196	ILE	0	-0.055	-0.039	72.069	0.000	0.000	0.000	0.000	0.000	0.000
111	A	197	GLY	0	0.021	0.014	74.791	0.000	0.000	0.000	0.000	0.000	0.000
112	A	198	PRO	0	-0.029	-0.024	75.347	0.000	0.000	0.000	0.000	0.000	0.000
113	A	199	ASP	-1	-0.815	-0.879	74.323	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	200	THR	0	-0.028	-0.034	71.793	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	201	MET	0	-0.016	-0.002	67.509	0.000	0.000	0.000	0.000	0.000	0.000
116	A	202	ARG	1	0.956	1.000	66.165	0.018	0.018	0.000	0.000	0.000	0.000
117	A	203	VAL	0	0.005	0.000	61.923	0.000	0.000	0.000	0.000	0.000	0.000
118	A	204	THR	0	-0.016	-0.015	62.302	0.000	0.000	0.000	0.000	0.000	0.000
119	A	205	TRP	0	0.001	0.010	56.294	0.001	0.001	0.000	0.000	0.000	0.000
120	A	206	ALA	0	0.014	0.016	56.325	0.000	0.000	0.000	0.000	0.000	0.000
121	A	207	PRO	0	0.018	0.002	54.302	0.000	0.000	0.000	0.000	0.000	0.000
122	A	208	PRO	0	-0.001	0.013	49.030	0.001	0.001	0.000	0.000	0.000	0.000
123	A	209	PRO	0	-0.021	-0.017	49.215	0.000	0.000	0.000	0.000	0.000	0.000
124	A	210	SER	0	-0.039	-0.041	46.738	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	211	ILE	0	0.033	0.023	44.626	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	212	ASP	-1	-0.932	-0.953	47.478	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	213	LEU	0	-0.064	-0.029	48.084	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	214	THR	0	0.011	-0.013	47.832	0.001	0.001	0.000	0.000	0.000	0.000
129	A	215	ASN	0	-0.079	-0.062	50.349	0.000	0.000	0.000	0.000	0.000	0.000
130	A	216	PHE	0	0.042	0.024	51.965	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	217	LEU	0	-0.026	-0.003	52.932	0.000	0.000	0.000	0.000	0.000	0.000
132	A	218	VAL	0	-0.010	0.000	54.812	0.000	0.000	0.000	0.000	0.000	0.000
133	A	219	ARG	1	0.800	0.856	51.236	0.029	0.029	0.000	0.000	0.000	0.000
134	A	220	TYR	0	-0.020	-0.020	57.968	0.000	0.000	0.000	0.000	0.000	0.000
135	A	221	SER	0	0.064	0.038	60.252	0.000	0.000	0.000	0.000	0.000	0.000
136	A	222	PRO	0	0.000	0.009	62.897	0.000	0.000	0.000	0.000	0.000	0.000
137	A	223	VAL	0	-0.031	-0.033	63.276	0.000	0.000	0.000	0.000	0.000	0.000
138	A	224	LYS	1	0.846	0.924	63.820	0.013	0.013	0.000	0.000	0.000	0.000
139	A	225	ASN	0	-0.030	-0.015	63.871	0.001	0.001	0.000	0.000	0.000	0.000
140	A	226	GLU	-1	-0.759	-0.882	58.335	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	227	GLU	-1	-0.865	-0.927	58.185	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	228	ASP	-1	-0.947	-0.948	60.439	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	229	VAL	0	-0.061	-0.040	57.781	0.000	0.000	0.000	0.000	0.000	0.000
144	A	230	ALA	0	-0.019	-0.004	61.093	0.000	0.000	0.000	0.000	0.000	0.000
145	A	231	GLU	-1	-0.838	-0.928	55.306	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	232	LEU	0	-0.038	-0.024	58.852	0.000	0.000	0.000	0.000	0.000	0.000
147	A	233	SER	0	0.006	0.016	55.651	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	234	ILE	0	-0.041	-0.026	56.984	0.001	0.001	0.000	0.000	0.000	0.000
149	A	235	SER	0	0.049	0.019	56.685	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	236	PRO	0	0.042	0.024	53.226	0.001	0.001	0.000	0.000	0.000	0.000
151	A	237	SER	0	-0.066	-0.042	55.238	0.000	0.000	0.000	0.000	0.000	0.000
152	A	238	ASP	-1	-0.908	-0.923	58.141	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	239	ASN	0	-0.065	-0.044	58.845	0.000	0.000	0.000	0.000	0.000	0.000
154	A	240	ALA	0	-0.038	-0.035	59.880	0.001	0.001	0.000	0.000	0.000	0.000
155	A	241	VAL	0	0.043	0.036	62.105	0.000	0.000	0.000	0.000	0.000	0.000
156	A	242	VAL	0	-0.038	-0.039	64.077	0.001	0.001	0.000	0.000	0.000	0.000
157	A	243	LEU	0	-0.001	0.025	63.521	0.000	0.000	0.000	0.000	0.000	0.000
158	A	244	THR	0	0.039	0.003	67.642	0.000	0.000	0.000	0.000	0.000	0.000
159	A	245	ASN	0	-0.052	-0.029	70.318	0.000	0.000	0.000	0.000	0.000	0.000
160	A	246	LEU	0	-0.030	0.008	67.643	0.000	0.000	0.000	0.000	0.000	0.000
161	A	247	LEU	0	0.046	0.011	71.218	0.001	0.001	0.000	0.000	0.000	0.000
162	A	248	PRO	0	0.079	0.040	73.129	0.000	0.000	0.000	0.000	0.000	0.000
163	A	249	GLY	0	-0.041	-0.006	75.300	0.000	0.000	0.000	0.000	0.000	0.000
164	A	250	THR	0	-0.058	-0.022	69.617	0.000	0.000	0.000	0.000	0.000	0.000
165	A	251	GLU	-1	-0.837	-0.905	66.602	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	252	TYR	0	0.052	0.025	65.492	0.000	0.000	0.000	0.000	0.000	0.000
167	A	253	VAL	0	-0.018	-0.007	58.866	0.000	0.000	0.000	0.000	0.000	0.000
168	A	254	VAL	0	-0.001	-0.009	60.356	0.000	0.000	0.000	0.000	0.000	0.000
169	A	255	SER	0	-0.007	-0.015	55.295	0.000	0.000	0.000	0.000	0.000	0.000
170	A	256	VAL	0	-0.010	-0.003	54.951	0.000	0.000	0.000	0.000	0.000	0.000
171	A	257	SER	0	-0.013	-0.013	50.057	0.000	0.000	0.000	0.000	0.000	0.000
172	A	258	SER	0	0.001	-0.028	48.533	0.001	0.001	0.000	0.000	0.000	0.000
173	A	259	VAL	0	-0.048	-0.019	48.017	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	260	TYR	0	-0.030	-0.045	41.291	0.002	0.002	0.000	0.000	0.000	0.000
175	A	261	GLU	-1	-0.809	-0.890	42.890	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	262	GLN	0	-0.066	-0.033	43.212	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	263	HIS	0	-0.029	0.008	39.734	0.000	0.000	0.000	0.000	0.000	0.000
178	A	264	GLU	-1	-0.782	-0.857	43.938	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	265	SER	0	-0.021	0.003	44.767	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	266	THR	0	0.015	0.000	45.168	0.000	0.000	0.000	0.000	0.000	0.000
181	A	267	PRO	0	-0.032	-0.004	47.550	0.000	0.000	0.000	0.000	0.000	0.000
182	A	268	LEU	0	0.004	0.026	51.317	0.001	0.001	0.000	0.000	0.000	0.000
183	A	269	ARG	1	0.898	0.922	53.170	0.024	0.024	0.000	0.000	0.000	0.000
184	A	270	GLY	0	-0.003	0.006	56.551	0.000	0.000	0.000	0.000	0.000	0.000
185	A	271	ARG	1	0.788	0.869	58.716	0.018	0.018	0.000	0.000	0.000	0.000
186	A	272	GLN	0	0.017	0.032	63.199	0.001	0.001	0.000	0.000	0.000	0.000
187	A	273	LYS	1	0.821	0.892	66.897	0.013	0.013	0.000	0.000	0.000	0.000
188	A	274	THR	0	-0.069	-0.041	70.404	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:87:PRO)