FMO DATABASE

FMODB ID: 6NV7Z

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	OptHSide
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	-1703396.815654
FMO2-HF: Nuclear repulsion	1632398.140067
FMO2-HF: Total energy	-70998.675587
FMO2-MP2: Total energy	-71209.140696

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.
-2.197	0.854	0.089	-1.268	-1.874	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 : 0.033 / q_NPA : -0.018

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	-0.018	-0.010	2.617	-1.366	1.341	0.084	-1.182	-1.610	0.002
4	A	90	SER	0	0.010	-0.011	3.826	0.302	0.646	0.005	-0.086	-0.264	0.000
5	A	91	HIS	0	-0.070	-0.040	6.130	-0.135	-0.135	0.000	0.000	0.000	0.000
6	A	92	MET	0	0.085	0.061	9.376	0.092	0.092	0.000	0.000	0.000	0.000
7	A	93	GLU	-1	-0.991	-0.991	8.847	-0.512	-0.512	0.000	0.000	0.000	0.000
8	A	94	VAL	0	-0.007	-0.009	10.160	0.045	0.045	0.000	0.000	0.000	0.000
9	A	95	PRO	0	-0.024	-0.010	12.330	0.011	0.011	0.000	0.000	0.000	0.000
10	A	96	GLN	0	0.093	0.062	15.116	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	97	PRO	0	0.002	0.003	16.687	0.005	0.005	0.000	0.000	0.000	0.000
12	A	98	THR	0	-0.028	-0.044	20.382	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	99	ASP	-1	-0.882	-0.920	23.078	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	100	LEU	0	-0.018	0.024	23.221	0.002	0.002	0.000	0.000	0.000	0.000
15	A	101	SER	0	-0.058	-0.038	26.221	0.006	0.006	0.000	0.000	0.000	0.000
16	A	102	PHE	0	0.065	0.022	26.168	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	103	VAL	0	-0.076	-0.014	31.586	0.003	0.003	0.000	0.000	0.000	0.000
18	A	104	ASP	-1	-0.734	-0.915	34.497	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	105	ILE	0	0.019	-0.005	36.978	0.001	0.001	0.000	0.000	0.000	0.000
20	A	106	THR	0	-0.078	-0.036	39.693	0.000	0.000	0.000	0.000	0.000	0.000
21	A	107	ASP	-1	-0.978	-0.963	41.976	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	108	SER	0	-0.029	0.003	38.629	0.001	0.001	0.000	0.000	0.000	0.000
23	A	109	SER	0	0.002	0.006	36.572	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	110	ILE	0	-0.020	0.023	30.908	0.000	0.000	0.000	0.000	0.000	0.000
25	A	111	GLY	0	-0.026	-0.022	32.722	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	112	LEU	0	-0.004	0.003	25.186	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	113	ARG	1	0.940	0.953	28.562	0.064	0.064	0.000	0.000	0.000	0.000
28	A	114	TRP	0	-0.022	0.011	23.331	0.001	0.001	0.000	0.000	0.000	0.000
29	A	115	THR	0	-0.033	-0.028	25.332	0.007	0.007	0.000	0.000	0.000	0.000
30	A	116	PRO	0	-0.037	-0.033	23.265	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	117	LEU	0	0.007	0.025	16.535	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	118	ASN	0	-0.001	-0.014	18.843	0.013	0.013	0.000	0.000	0.000	0.000
33	A	119	SER	0	-0.037	-0.008	15.032	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	120	SER	0	0.019	0.013	17.182	0.003	0.003	0.000	0.000	0.000	0.000
35	A	121	THR	0	-0.057	-0.044	17.875	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	122	ILE	0	-0.004	0.030	17.739	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	123	ILE	0	-0.054	-0.045	17.696	0.012	0.012	0.000	0.000	0.000	0.000
38	A	124	GLY	0	0.027	0.016	19.026	0.019	0.019	0.000	0.000	0.000	0.000
39	A	125	TYR	0	-0.019	-0.002	19.037	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	126	ARG	1	0.824	0.889	15.748	0.159	0.159	0.000	0.000	0.000	0.000
41	A	127	ILE	0	-0.023	-0.012	20.062	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	128	THR	0	0.039	0.021	20.264	0.002	0.002	0.000	0.000	0.000	0.000
43	A	129	VAL	0	0.008	0.014	23.028	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	130	VAL	0	-0.003	-0.018	23.226	0.003	0.003	0.000	0.000	0.000	0.000
45	A	131	ALA	0	0.029	0.032	26.626	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	132	ALA	0	0.000	-0.016	28.201	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	133	GLY	0	-0.022	-0.023	28.973	0.003	0.003	0.000	0.000	0.000	0.000
48	A	134	GLU	-1	-0.992	-0.980	29.034	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	135	GLY	0	-0.007	-0.015	26.802	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	136	ILE	0	-0.047	-0.043	27.409	0.003	0.003	0.000	0.000	0.000	0.000
51	A	137	PRO	0	-0.009	-0.010	28.099	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	138	ILE	0	-0.019	0.046	22.421	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	139	PHE	0	-0.008	-0.013	26.146	0.003	0.003	0.000	0.000	0.000	0.000
54	A	140	GLU	-1	-0.858	-0.932	20.166	-0.114	-0.114	0.000	0.000	0.000	0.000
55	A	141	ASP	-1	-0.867	-0.922	23.920	-0.067	-0.067	0.000	0.000	0.000	0.000
56	A	142	PHE	0	-0.066	-0.040	21.763	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	143	VAL	0	-0.003	0.017	23.408	0.007	0.007	0.000	0.000	0.000	0.000
58	A	144	ASP	-1	-0.847	-0.931	23.154	-0.101	-0.101	0.000	0.000	0.000	0.000
59	A	145	SER	0	-0.031	-0.028	21.879	0.004	0.004	0.000	0.000	0.000	0.000
60	A	146	SER	0	-0.058	-0.025	23.544	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	147	VAL	0	-0.042	-0.016	26.147	0.008	0.008	0.000	0.000	0.000	0.000
62	A	148	GLY	0	0.034	0.013	25.791	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	149	TYR	0	-0.065	-0.055	27.450	0.002	0.002	0.000	0.000	0.000	0.000
64	A	150	TYR	0	0.023	0.006	26.640	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	151	THR	0	-0.010	-0.002	29.607	0.001	0.001	0.000	0.000	0.000	0.000
66	A	152	VAL	0	0.010	0.020	28.881	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	153	THR	0	-0.021	-0.018	32.071	0.002	0.002	0.000	0.000	0.000	0.000
68	A	154	GLY	0	0.034	-0.004	34.865	0.000	0.000	0.000	0.000	0.000	0.000
69	A	155	LEU	0	-0.007	0.011	32.062	0.000	0.000	0.000	0.000	0.000	0.000
70	A	156	GLU	-1	-0.833	-0.908	35.629	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	157	PRO	0	-0.020	-0.033	37.159	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	158	GLY	0	-0.007	-0.008	39.095	0.001	0.001	0.000	0.000	0.000	0.000
73	A	159	ILE	0	-0.027	0.010	33.774	0.000	0.000	0.000	0.000	0.000	0.000
74	A	160	ASP	-1	-0.848	-0.913	30.632	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	161	TYR	0	0.041	0.033	29.392	0.001	0.001	0.000	0.000	0.000	0.000
76	A	162	ASP	-1	-0.797	-0.889	23.129	-0.093	-0.093	0.000	0.000	0.000	0.000
77	A	163	ILE	0	-0.053	-0.041	24.868	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	164	SER	0	0.003	0.001	19.402	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	165	VAL	0	0.001	0.006	20.291	0.001	0.001	0.000	0.000	0.000	0.000
80	A	166	TYR	0	-0.018	-0.017	14.190	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	167	THR	0	-0.033	-0.032	15.437	0.003	0.003	0.000	0.000	0.000	0.000
82	A	168	VAL	0	0.031	0.016	14.505	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	169	LYS	1	0.895	0.915	13.222	0.329	0.329	0.000	0.000	0.000	0.000
84	A	170	ASN	0	-0.021	-0.016	13.364	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	171	GLY	0	0.017	0.016	12.896	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	172	GLY	0	0.017	0.024	9.920	-0.072	-0.072	0.000	0.000	0.000	0.000
87	A	173	GLU	-1	-0.840	-0.905	10.149	-0.160	-0.160	0.000	0.000	0.000	0.000
88	A	174	SER	0	-0.037	-0.007	10.015	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	175	THR	0	0.003	-0.003	11.360	0.006	0.006	0.000	0.000	0.000	0.000
90	A	176	PRO	0	0.020	0.015	12.792	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	177	THR	0	-0.045	-0.010	16.479	0.005	0.005	0.000	0.000	0.000	0.000
92	A	178	THR	0	-0.063	-0.069	19.698	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	179	LEU	0	-0.018	-0.017	22.399	0.002	0.002	0.000	0.000	0.000	0.000
94	A	180	THR	0	-0.007	-0.009	25.982	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	181	GLN	0	-0.062	-0.028	28.787	0.002	0.002	0.000	0.000	0.000	0.000
96	A	182	GLN	0	-0.050	-0.025	31.969	0.003	0.003	0.000	0.000	0.000	0.000
97	A	183	THR	0	0.018	0.016	35.229	0.001	0.001	0.000	0.000	0.000	0.000
98	A	184	ALA	0	-0.025	-0.006	37.333	0.002	0.002	0.000	0.000	0.000	0.000
99	A	185	VAL	0	0.057	0.034	40.908	0.000	0.000	0.000	0.000	0.000	0.000
100	A	186	PRO	0	0.006	-0.013	43.682	0.000	0.000	0.000	0.000	0.000	0.000
101	A	187	PRO	0	0.002	0.027	46.247	0.001	0.001	0.000	0.000	0.000	0.000
102	A	188	PRO	0	0.016	0.020	49.327	0.000	0.000	0.000	0.000	0.000	0.000
103	A	189	THR	0	-0.041	-0.047	52.029	0.000	0.000	0.000	0.000	0.000	0.000
104	A	190	ASP	-1	-0.840	-0.909	54.605	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	191	LEU	0	0.045	0.037	58.007	0.001	0.001	0.000	0.000	0.000	0.000
106	A	192	ARG	1	0.772	0.863	59.805	0.018	0.018	0.000	0.000	0.000	0.000
107	A	193	PHE	0	0.038	0.011	61.804	0.000	0.000	0.000	0.000	0.000	0.000
108	A	194	THR	0	-0.033	-0.016	66.384	0.000	0.000	0.000	0.000	0.000	0.000
109	A	195	ASN	0	0.016	0.001	69.954	0.000	0.000	0.000	0.000	0.000	0.000
110	A	196	ILE	0	-0.037	-0.028	71.961	0.000	0.000	0.000	0.000	0.000	0.000
111	A	197	GLY	0	0.023	0.012	74.477	0.000	0.000	0.000	0.000	0.000	0.000
112	A	198	PRO	0	-0.034	-0.021	75.147	0.000	0.000	0.000	0.000	0.000	0.000
113	A	199	ASP	-1	-0.869	-0.918	74.097	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	200	THR	0	-0.039	-0.031	71.812	0.000	0.000	0.000	0.000	0.000	0.000
115	A	201	MET	0	-0.042	-0.008	67.288	0.000	0.000	0.000	0.000	0.000	0.000
116	A	202	ARG	1	0.932	0.980	66.772	0.014	0.014	0.000	0.000	0.000	0.000
117	A	203	VAL	0	0.021	0.009	61.751	0.000	0.000	0.000	0.000	0.000	0.000
118	A	204	THR	0	-0.004	-0.010	62.479	0.000	0.000	0.000	0.000	0.000	0.000
119	A	205	TRP	0	-0.024	-0.001	56.402	0.000	0.000	0.000	0.000	0.000	0.000
120	A	206	ALA	0	0.015	0.020	56.638	0.001	0.001	0.000	0.000	0.000	0.000
121	A	207	PRO	0	0.026	0.008	53.984	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	208	PRO	0	-0.007	0.015	48.898	0.000	0.000	0.000	0.000	0.000	0.000
123	A	209	PRO	0	-0.022	-0.020	49.638	0.001	0.001	0.000	0.000	0.000	0.000
124	A	210	SER	0	-0.032	-0.039	47.066	0.000	0.000	0.000	0.000	0.000	0.000
125	A	211	ILE	0	0.038	0.025	44.782	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	212	ASP	-1	-0.937	-0.948	47.460	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	213	LEU	0	-0.060	-0.033	48.160	0.000	0.000	0.000	0.000	0.000	0.000
128	A	214	THR	0	0.015	0.000	48.102	0.000	0.000	0.000	0.000	0.000	0.000
129	A	215	ASN	0	-0.062	-0.047	50.586	0.001	0.001	0.000	0.000	0.000	0.000
130	A	216	PHE	0	0.017	0.017	52.045	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	217	LEU	0	-0.015	-0.003	53.073	0.001	0.001	0.000	0.000	0.000	0.000
132	A	218	VAL	0	-0.039	-0.038	54.877	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	219	ARG	1	0.812	0.871	51.383	0.022	0.022	0.000	0.000	0.000	0.000
134	A	220	TYR	0	-0.006	-0.027	58.126	0.000	0.000	0.000	0.000	0.000	0.000
135	A	221	SER	0	0.093	0.064	60.221	0.000	0.000	0.000	0.000	0.000	0.000
136	A	222	PRO	0	-0.003	0.012	62.991	0.000	0.000	0.000	0.000	0.000	0.000
137	A	223	VAL	0	-0.028	-0.026	63.059	0.000	0.000	0.000	0.000	0.000	0.000
138	A	224	LYS	1	0.852	0.924	63.432	0.014	0.014	0.000	0.000	0.000	0.000
139	A	225	ASN	0	-0.023	-0.006	63.692	0.000	0.000	0.000	0.000	0.000	0.000
140	A	226	GLU	-1	-0.868	-0.941	58.164	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	227	GLU	-1	-0.887	-0.951	57.835	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	228	ASP	-1	-0.975	-0.971	60.532	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	229	VAL	0	-0.070	-0.047	57.619	0.000	0.000	0.000	0.000	0.000	0.000
144	A	230	ALA	0	-0.010	0.008	60.911	0.000	0.000	0.000	0.000	0.000	0.000
145	A	231	GLU	-1	-0.845	-0.937	55.458	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	232	LEU	0	-0.027	-0.019	58.862	0.001	0.001	0.000	0.000	0.000	0.000
147	A	233	SER	0	-0.006	0.023	55.609	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	234	ILE	0	-0.036	-0.027	57.278	0.001	0.001	0.000	0.000	0.000	0.000
149	A	235	SER	0	0.058	0.024	56.735	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	236	PRO	0	0.044	0.029	53.222	0.000	0.000	0.000	0.000	0.000	0.000
151	A	237	SER	0	-0.030	-0.013	55.220	0.000	0.000	0.000	0.000	0.000	0.000
152	A	238	ASP	-1	-0.955	-0.970	57.888	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	239	ASN	0	-0.048	-0.035	58.617	0.000	0.000	0.000	0.000	0.000	0.000
154	A	240	ALA	0	-0.042	-0.040	60.071	0.000	0.000	0.000	0.000	0.000	0.000
155	A	241	VAL	0	0.038	0.027	61.983	0.000	0.000	0.000	0.000	0.000	0.000
156	A	242	VAL	0	-0.043	-0.026	64.358	0.000	0.000	0.000	0.000	0.000	0.000
157	A	243	LEU	0	0.008	0.024	63.490	0.000	0.000	0.000	0.000	0.000	0.000
158	A	244	THR	0	0.031	-0.012	67.595	0.000	0.000	0.000	0.000	0.000	0.000
159	A	245	ASN	0	-0.032	-0.012	70.086	0.000	0.000	0.000	0.000	0.000	0.000
160	A	246	LEU	0	-0.014	0.019	67.651	0.000	0.000	0.000	0.000	0.000	0.000
161	A	247	LEU	0	0.044	0.013	71.176	0.000	0.000	0.000	0.000	0.000	0.000
162	A	248	PRO	0	0.075	0.030	73.126	0.000	0.000	0.000	0.000	0.000	0.000
163	A	249	GLY	0	-0.038	-0.007	74.887	0.000	0.000	0.000	0.000	0.000	0.000
164	A	250	THR	0	-0.047	-0.019	69.168	0.000	0.000	0.000	0.000	0.000	0.000
165	A	251	GLU	-1	-0.909	-0.974	66.074	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	252	TYR	0	0.040	0.012	64.928	0.000	0.000	0.000	0.000	0.000	0.000
167	A	253	VAL	0	-0.025	-0.015	58.680	0.000	0.000	0.000	0.000	0.000	0.000
168	A	254	VAL	0	0.012	-0.005	60.126	0.000	0.000	0.000	0.000	0.000	0.000
169	A	255	SER	0	-0.025	-0.025	54.847	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	256	VAL	0	0.004	0.006	55.231	0.001	0.001	0.000	0.000	0.000	0.000
171	A	257	SER	0	-0.003	-0.001	50.413	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	258	SER	0	0.012	-0.018	48.552	0.001	0.001	0.000	0.000	0.000	0.000
173	A	259	VAL	0	-0.021	-0.003	47.966	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	260	TYR	0	-0.022	-0.031	41.296	0.002	0.002	0.000	0.000	0.000	0.000
175	A	261	GLU	-1	-0.810	-0.902	42.987	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	262	GLN	0	-0.075	-0.041	43.419	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	263	HIS	0	-0.033	-0.005	40.067	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	264	GLU	-1	-0.779	-0.867	44.125	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	265	SER	0	-0.023	0.026	44.960	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	266	THR	0	0.004	-0.008	45.075	0.000	0.000	0.000	0.000	0.000	0.000
181	A	267	PRO	0	-0.031	-0.020	47.517	0.001	0.001	0.000	0.000	0.000	0.000
182	A	268	LEU	0	-0.019	0.025	51.270	0.000	0.000	0.000	0.000	0.000	0.000
183	A	269	ARG	1	0.916	0.932	52.507	0.023	0.023	0.000	0.000	0.000	0.000
184	A	270	GLY	0	-0.011	0.000	56.331	0.000	0.000	0.000	0.000	0.000	0.000
185	A	271	ARG	1	0.898	0.943	58.420	0.019	0.019	0.000	0.000	0.000	0.000
186	A	272	GLN	0	0.038	0.042	63.041	0.000	0.000	0.000	0.000	0.000	0.000
187	A	273	LYS	1	0.915	0.976	66.702	0.015	0.015	0.000	0.000	0.000	0.000
188	A	274	THR	0	-0.070	-0.038	69.994	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)