FMO DATABASE

FMODB ID: 1VJ7Z

Calculation Name: 4JYO-X-Xray547

Preferred Name: Angiopoietin-1

Target Type: SINGLE PROTEIN

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JYO

Chain ID: X

ChEMBL ID: CHEMBL3217395

UniProt ID: Q15389

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2828833.89794
FMO2-HF: Nuclear repulsion	2738780.921441
FMO2-HF: Total energy	-90052.976499
FMO2-MP2: Total energy	-90307.376335

3D Structure Molmil

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(X:3:PRO)

Summations of interaction energy for fragment #1(X:3: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.
-10.215	-7.691	0.046	-0.745	-1.826	-0.002

Interaction energy analysis for fragmet #1(X:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.913

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	X	5	ARG	1	0.932	0.934	3.861	47.798	49.225	-0.010	-0.476	-0.941	0.000
22	X	24	TYR	0	-0.018	-0.027	3.387	2.484	3.138	0.054	-0.135	-0.573	-0.001
23	X	25	ILE	0	0.002	0.015	3.782	-6.707	-6.421	0.003	-0.128	-0.162	-0.001
24	X	26	ASN	0	0.048	0.007	4.601	-4.395	-4.238	-0.001	-0.006	-0.150	0.000
4	X	6	ASP	-1	-0.757	-0.836	5.545	-26.453	-26.453	0.000	0.000	0.000	0.000
5	X	7	CYS	0	-0.041	-0.026	8.677	-3.446	-3.446	0.000	0.000	0.000	0.000
6	X	8	ALA	0	0.041	0.041	11.031	1.172	1.172	0.000	0.000	0.000	0.000
7	X	9	ASP	-1	-0.765	-0.842	5.561	-48.726	-48.726	0.000	0.000	0.000	0.000
8	X	10	VAL	0	-0.048	-0.014	7.651	-0.562	-0.562	0.000	0.000	0.000	0.000
9	X	11	TYR	0	0.048	0.003	9.066	1.323	1.323	0.000	0.000	0.000	0.000
10	X	12	GLN	0	-0.004	-0.013	9.372	1.135	1.135	0.000	0.000	0.000	0.000
11	X	13	ALA	0	-0.069	-0.021	7.195	0.158	0.158	0.000	0.000	0.000	0.000
12	X	14	GLY	0	0.023	0.016	9.273	0.928	0.928	0.000	0.000	0.000	0.000
13	X	15	PHE	0	-0.041	-0.011	9.243	1.790	1.790	0.000	0.000	0.000	0.000
14	X	16	ASN	0	-0.006	-0.009	13.698	-0.198	-0.198	0.000	0.000	0.000	0.000
15	X	17	LYS	1	0.967	0.987	16.585	15.875	15.875	0.000	0.000	0.000	0.000
16	X	18	SER	0	0.009	-0.020	16.946	-1.328	-1.328	0.000	0.000	0.000	0.000
17	X	19	GLY	0	0.003	0.003	17.703	0.707	0.707	0.000	0.000	0.000	0.000
18	X	20	ILE	0	-0.037	-0.007	15.029	-0.693	-0.693	0.000	0.000	0.000	0.000
19	X	21	TYR	0	-0.022	-0.025	10.554	-0.916	-0.916	0.000	0.000	0.000	0.000
20	X	22	THR	0	-0.036	-0.034	8.568	2.002	2.002	0.000	0.000	0.000	0.000
21	X	23	ILE	0	-0.043	-0.005	6.613	-2.642	-2.642	0.000	0.000	0.000	0.000
25	X	27	ASN	0	-0.036	-0.029	6.605	1.733	1.733	0.000	0.000	0.000	0.000
26	X	28	MET	0	-0.024	0.006	8.637	3.148	3.148	0.000	0.000	0.000	0.000
27	X	29	PRO	0	-0.028	-0.005	9.206	-1.845	-1.845	0.000	0.000	0.000	0.000
28	X	30	GLU	-1	-0.926	-0.958	10.429	-19.084	-19.084	0.000	0.000	0.000	0.000
29	X	31	PRO	0	-0.049	-0.031	7.761	-1.087	-1.087	0.000	0.000	0.000	0.000
30	X	32	LYS	1	0.874	0.969	9.237	20.722	20.722	0.000	0.000	0.000	0.000
31	X	33	LYS	1	0.916	0.961	11.015	17.536	17.536	0.000	0.000	0.000	0.000
32	X	34	VAL	0	0.015	0.002	11.848	0.873	0.873	0.000	0.000	0.000	0.000
33	X	35	PHE	0	0.036	0.018	14.640	-0.279	-0.279	0.000	0.000	0.000	0.000
34	X	37	ASN	0	0.040	0.010	15.559	0.776	0.776	0.000	0.000	0.000	0.000
35	X	38	MET	0	-0.055	-0.020	12.839	-0.505	-0.505	0.000	0.000	0.000	0.000
36	X	39	ASP	-1	-0.826	-0.879	18.289	-14.179	-14.179	0.000	0.000	0.000	0.000
37	X	40	VAL	0	-0.053	-0.029	21.984	0.288	0.288	0.000	0.000	0.000	0.000
38	X	41	ASN	0	-0.060	-0.022	21.915	-0.095	-0.095	0.000	0.000	0.000	0.000
39	X	42	GLY	0	0.060	0.020	20.667	0.504	0.504	0.000	0.000	0.000	0.000
40	X	43	GLY	0	0.011	0.029	17.715	-0.747	-0.747	0.000	0.000	0.000	0.000
41	X	44	GLY	0	0.043	0.014	14.017	0.240	0.240	0.000	0.000	0.000	0.000
42	X	45	TRP	0	-0.025	-0.019	14.491	-0.929	-0.929	0.000	0.000	0.000	0.000
43	X	46	THR	0	0.021	-0.006	12.517	-0.991	-0.991	0.000	0.000	0.000	0.000
44	X	47	VAL	0	-0.012	0.003	15.134	0.790	0.790	0.000	0.000	0.000	0.000
45	X	48	ILE	0	-0.021	-0.019	16.489	-0.643	-0.643	0.000	0.000	0.000	0.000
46	X	49	GLN	0	-0.025	-0.012	18.807	0.387	0.387	0.000	0.000	0.000	0.000
47	X	50	HIS	0	-0.005	0.001	22.275	-0.339	-0.339	0.000	0.000	0.000	0.000
48	X	51	ARG	1	0.847	0.925	24.524	10.424	10.424	0.000	0.000	0.000	0.000
49	X	52	GLU	-1	-0.923	-0.950	27.735	-11.366	-11.366	0.000	0.000	0.000	0.000
50	X	53	ASP	-1	-0.836	-0.903	30.627	-9.816	-9.816	0.000	0.000	0.000	0.000
51	X	54	GLY	0	-0.019	-0.004	32.016	0.330	0.330	0.000	0.000	0.000	0.000
52	X	55	SER	0	-0.095	-0.057	30.286	0.090	0.090	0.000	0.000	0.000	0.000
53	X	56	LEU	0	-0.096	-0.026	25.936	-0.035	-0.035	0.000	0.000	0.000	0.000
54	X	57	ASP	-1	-0.785	-0.896	30.262	-9.317	-9.317	0.000	0.000	0.000	0.000
55	X	58	PHE	0	0.033	0.013	26.089	-0.444	-0.444	0.000	0.000	0.000	0.000
56	X	59	GLN	0	-0.030	0.002	30.361	0.053	0.053	0.000	0.000	0.000	0.000
57	X	60	ARG	1	0.825	0.903	27.514	10.929	10.929	0.000	0.000	0.000	0.000
58	X	61	GLY	0	0.024	0.012	29.741	0.222	0.222	0.000	0.000	0.000	0.000
59	X	62	TRP	0	-0.029	-0.046	25.628	-0.433	-0.433	0.000	0.000	0.000	0.000
60	X	63	LYS	1	0.972	0.967	24.806	10.265	10.265	0.000	0.000	0.000	0.000
61	X	64	GLU	-1	-0.844	-0.914	23.582	-11.332	-11.332	0.000	0.000	0.000	0.000
62	X	65	TYR	0	0.021	-0.016	23.206	-0.604	-0.604	0.000	0.000	0.000	0.000
63	X	66	LYS	1	0.817	0.923	19.952	13.373	13.373	0.000	0.000	0.000	0.000
64	X	67	MET	0	-0.005	-0.007	17.537	-0.821	-0.821	0.000	0.000	0.000	0.000
65	X	68	GLY	0	-0.013	-0.005	18.605	-0.930	-0.930	0.000	0.000	0.000	0.000
66	X	69	PHE	0	-0.039	-0.024	20.641	0.232	0.232	0.000	0.000	0.000	0.000
67	X	70	GLY	0	0.052	0.019	23.204	-0.039	-0.039	0.000	0.000	0.000	0.000
68	X	71	ASN	0	-0.006	-0.010	21.646	-0.789	-0.789	0.000	0.000	0.000	0.000
69	X	72	PRO	0	-0.009	-0.010	17.175	0.275	0.275	0.000	0.000	0.000	0.000
70	X	73	SER	0	-0.055	-0.046	19.707	-0.074	-0.074	0.000	0.000	0.000	0.000
71	X	74	GLY	0	0.076	0.047	22.188	0.455	0.455	0.000	0.000	0.000	0.000
72	X	75	GLU	-1	-0.710	-0.839	23.856	-10.888	-10.888	0.000	0.000	0.000	0.000
73	X	76	TYR	0	-0.044	-0.042	17.469	-0.351	-0.351	0.000	0.000	0.000	0.000
74	X	77	TRP	0	0.015	0.028	22.096	0.120	0.120	0.000	0.000	0.000	0.000
75	X	78	LEU	0	-0.005	-0.006	14.234	-0.166	-0.166	0.000	0.000	0.000	0.000
76	X	79	GLY	0	0.038	0.010	17.574	-0.529	-0.529	0.000	0.000	0.000	0.000
77	X	80	ASN	0	-0.014	-0.022	17.654	-1.114	-1.114	0.000	0.000	0.000	0.000
78	X	81	GLU	-1	-0.808	-0.889	15.769	-16.047	-16.047	0.000	0.000	0.000	0.000
79	X	82	PHE	0	0.028	0.007	12.185	-0.971	-0.971	0.000	0.000	0.000	0.000
80	X	83	ILE	0	0.003	0.010	13.455	-1.240	-1.240	0.000	0.000	0.000	0.000
81	X	84	PHE	0	0.009	0.016	15.539	-0.454	-0.454	0.000	0.000	0.000	0.000
82	X	85	ALA	0	0.005	0.018	11.225	-0.501	-0.501	0.000	0.000	0.000	0.000
83	X	86	ILE	0	-0.011	-0.020	10.198	-1.470	-1.470	0.000	0.000	0.000	0.000
84	X	87	THR	0	-0.073	-0.062	11.521	-0.565	-0.565	0.000	0.000	0.000	0.000
85	X	88	SER	0	-0.012	-0.003	12.841	1.204	1.204	0.000	0.000	0.000	0.000
86	X	89	GLN	0	-0.087	-0.043	6.822	-4.177	-4.177	0.000	0.000	0.000	0.000
87	X	90	ARG	1	0.848	0.901	8.733	29.265	29.265	0.000	0.000	0.000	0.000
88	X	91	GLN	0	0.039	0.026	12.873	1.883	1.883	0.000	0.000	0.000	0.000
89	X	92	TYR	0	-0.021	-0.030	10.340	-0.383	-0.383	0.000	0.000	0.000	0.000
90	X	93	MET	0	-0.012	0.017	17.018	1.379	1.379	0.000	0.000	0.000	0.000
91	X	94	LEU	0	-0.043	-0.025	19.008	-0.724	-0.724	0.000	0.000	0.000	0.000
92	X	95	ARG	1	0.824	0.901	21.412	13.189	13.189	0.000	0.000	0.000	0.000
93	X	96	ILE	0	-0.018	-0.011	23.110	-0.384	-0.384	0.000	0.000	0.000	0.000
94	X	97	GLU	-1	-0.819	-0.899	25.470	-11.334	-11.334	0.000	0.000	0.000	0.000
95	X	98	LEU	0	-0.010	-0.011	27.683	0.022	0.022	0.000	0.000	0.000	0.000
96	X	99	MET	0	-0.021	-0.009	31.036	0.147	0.147	0.000	0.000	0.000	0.000
97	X	100	ASP	-1	-0.791	-0.883	33.696	-8.182	-8.182	0.000	0.000	0.000	0.000
98	X	101	TRP	0	0.033	-0.009	37.078	-0.088	-0.088	0.000	0.000	0.000	0.000
99	X	102	GLU	-1	-0.868	-0.906	39.722	-7.468	-7.468	0.000	0.000	0.000	0.000
100	X	103	GLY	0	-0.003	0.014	38.003	0.092	0.092	0.000	0.000	0.000	0.000
101	X	104	ASN	0	-0.086	-0.049	37.431	-0.133	-0.133	0.000	0.000	0.000	0.000
102	X	105	ARG	1	0.972	0.966	30.142	10.028	10.028	0.000	0.000	0.000	0.000
103	X	106	ALA	0	-0.024	0.001	33.138	0.217	0.217	0.000	0.000	0.000	0.000
104	X	107	TYR	0	0.042	0.017	28.223	-0.295	-0.295	0.000	0.000	0.000	0.000
105	X	108	SER	0	0.004	-0.005	28.840	0.447	0.447	0.000	0.000	0.000	0.000
106	X	109	GLN	0	0.017	0.003	24.342	-0.639	-0.639	0.000	0.000	0.000	0.000
107	X	110	TYR	0	-0.010	-0.033	24.139	0.560	0.560	0.000	0.000	0.000	0.000
108	X	111	ASP	-1	-0.842	-0.919	23.248	-12.735	-12.735	0.000	0.000	0.000	0.000
109	X	112	ARG	1	0.801	0.892	21.000	13.692	13.692	0.000	0.000	0.000	0.000
110	X	113	PHE	0	0.035	0.000	18.489	0.674	0.674	0.000	0.000	0.000	0.000
111	X	114	HIS	0	-0.022	-0.009	18.279	-0.456	-0.456	0.000	0.000	0.000	0.000
112	X	115	ILE	0	-0.007	0.013	18.939	0.838	0.838	0.000	0.000	0.000	0.000
113	X	116	GLY	0	0.021	0.017	19.713	-0.610	-0.610	0.000	0.000	0.000	0.000
114	X	117	ASN	0	0.015	-0.003	19.767	0.108	0.108	0.000	0.000	0.000	0.000
115	X	118	GLU	-1	-0.748	-0.857	20.946	-12.075	-12.075	0.000	0.000	0.000	0.000
116	X	119	LYS	1	0.929	0.957	22.803	13.178	13.178	0.000	0.000	0.000	0.000
117	X	120	GLN	0	-0.026	0.004	22.973	-0.083	-0.083	0.000	0.000	0.000	0.000
118	X	121	ASN	0	0.009	0.004	26.127	-0.144	-0.144	0.000	0.000	0.000	0.000
119	X	122	TYR	0	-0.066	-0.074	19.388	0.370	0.370	0.000	0.000	0.000	0.000
120	X	123	ARG	1	0.848	0.920	23.623	10.076	10.076	0.000	0.000	0.000	0.000
121	X	124	LEU	0	-0.020	-0.002	23.810	-0.561	-0.561	0.000	0.000	0.000	0.000
122	X	125	TYR	0	0.018	0.009	23.645	0.702	0.702	0.000	0.000	0.000	0.000
123	X	126	LEU	0	0.000	-0.001	23.907	-0.555	-0.555	0.000	0.000	0.000	0.000
124	X	127	LYS	1	0.919	0.951	25.714	11.289	11.289	0.000	0.000	0.000	0.000
125	X	128	GLY	0	0.030	0.024	26.421	-0.338	-0.338	0.000	0.000	0.000	0.000
126	X	129	HIS	0	0.001	0.020	28.023	-0.444	-0.444	0.000	0.000	0.000	0.000
127	X	130	THR	0	0.001	-0.001	28.510	0.309	0.309	0.000	0.000	0.000	0.000
128	X	131	GLY	0	0.028	0.010	30.133	-0.288	-0.288	0.000	0.000	0.000	0.000
129	X	132	THR	0	-0.007	-0.010	31.865	0.307	0.307	0.000	0.000	0.000	0.000
130	X	133	ALA	0	-0.026	0.006	32.271	0.338	0.338	0.000	0.000	0.000	0.000
131	X	134	GLY	0	0.050	0.018	34.301	0.028	0.028	0.000	0.000	0.000	0.000
132	X	135	LYS	1	0.941	0.958	35.425	7.787	7.787	0.000	0.000	0.000	0.000
133	X	136	GLN	0	-0.004	-0.002	35.777	-0.087	-0.087	0.000	0.000	0.000	0.000
134	X	137	SER	0	0.013	0.007	31.091	-0.183	-0.183	0.000	0.000	0.000	0.000
135	X	138	SER	0	0.008	-0.011	32.882	0.318	0.318	0.000	0.000	0.000	0.000
136	X	139	LEU	0	0.010	0.042	26.692	0.082	0.082	0.000	0.000	0.000	0.000
137	X	140	ILE	0	0.005	0.020	30.879	0.045	0.045	0.000	0.000	0.000	0.000
138	X	141	LEU	0	-0.006	-0.015	29.550	-0.289	-0.289	0.000	0.000	0.000	0.000
139	X	142	HIS	0	-0.046	-0.028	30.068	-0.384	-0.384	0.000	0.000	0.000	0.000
140	X	143	GLY	0	0.017	0.029	29.184	-0.003	-0.003	0.000	0.000	0.000	0.000
141	X	144	ALA	0	-0.007	-0.012	29.265	0.356	0.356	0.000	0.000	0.000	0.000
142	X	145	ASP	-1	-0.745	-0.850	28.323	-10.665	-10.665	0.000	0.000	0.000	0.000
143	X	146	PHE	0	-0.037	-0.012	25.781	0.137	0.137	0.000	0.000	0.000	0.000
144	X	147	SER	0	0.018	0.019	27.961	0.228	0.228	0.000	0.000	0.000	0.000
145	X	148	THR	0	-0.023	-0.051	28.300	-0.215	-0.215	0.000	0.000	0.000	0.000
146	X	149	LYS	1	0.881	0.928	31.449	9.362	9.362	0.000	0.000	0.000	0.000
147	X	150	ASP	-1	-0.842	-0.885	31.229	-9.684	-9.684	0.000	0.000	0.000	0.000
148	X	151	ALA	0	-0.038	-0.013	30.513	0.015	0.015	0.000	0.000	0.000	0.000
149	X	152	ASP	-1	-0.818	-0.900	32.527	-8.318	-8.318	0.000	0.000	0.000	0.000
150	X	153	ASN	0	-0.009	-0.021	30.094	0.249	0.249	0.000	0.000	0.000	0.000
151	X	154	ASP	-1	-0.806	-0.887	33.489	-8.527	-8.527	0.000	0.000	0.000	0.000
152	X	155	ASN	0	-0.047	-0.039	34.807	0.046	0.046	0.000	0.000	0.000	0.000
153	X	156	CYS	0	-0.138	-0.067	37.588	0.386	0.386	0.000	0.000	0.000	0.000
154	X	157	MET	0	0.012	0.013	40.514	0.054	0.054	0.000	0.000	0.000	0.000
155	X	159	LYS	1	0.952	0.952	38.630	7.638	7.638	0.000	0.000	0.000	0.000
156	X	160	CYS	0	-0.070	-0.052	36.272	0.282	0.282	0.000	0.000	0.000	0.000
157	X	161	ALA	0	0.005	0.009	33.715	-0.008	-0.008	0.000	0.000	0.000	0.000
158	X	162	LEU	0	-0.044	-0.018	35.350	-0.018	-0.018	0.000	0.000	0.000	0.000
159	X	163	MET	0	-0.038	-0.007	38.652	0.114	0.114	0.000	0.000	0.000	0.000
160	X	164	LEU	0	-0.051	-0.031	36.340	0.090	0.090	0.000	0.000	0.000	0.000
161	X	165	THR	0	-0.029	-0.014	35.816	-0.174	-0.174	0.000	0.000	0.000	0.000
162	X	166	GLY	0	0.036	0.022	31.755	-0.148	-0.148	0.000	0.000	0.000	0.000
163	X	167	GLY	0	0.006	-0.010	28.990	0.153	0.153	0.000	0.000	0.000	0.000
164	X	168	TRP	0	-0.005	-0.009	26.903	-0.501	-0.501	0.000	0.000	0.000	0.000
165	X	169	TRP	0	-0.012	0.003	22.660	0.073	0.073	0.000	0.000	0.000	0.000
166	X	170	PHE	0	-0.057	-0.026	29.410	0.163	0.163	0.000	0.000	0.000	0.000
167	X	171	ASP	-1	-0.721	-0.865	33.236	-8.601	-8.601	0.000	0.000	0.000	0.000
168	X	172	ALA	0	0.015	0.019	35.603	0.028	0.028	0.000	0.000	0.000	0.000
169	X	174	GLY	0	0.017	0.022	35.601	0.121	0.121	0.000	0.000	0.000	0.000
170	X	175	PRO	0	-0.017	-0.021	34.958	0.077	0.077	0.000	0.000	0.000	0.000
171	X	176	SER	0	-0.004	-0.032	32.091	-0.129	-0.129	0.000	0.000	0.000	0.000
172	X	177	ASN	0	0.010	0.004	31.605	-0.268	-0.268	0.000	0.000	0.000	0.000
173	X	178	LEU	0	0.001	0.011	27.813	0.183	0.183	0.000	0.000	0.000	0.000
174	X	179	ASN	0	-0.001	-0.016	25.925	-0.251	-0.251	0.000	0.000	0.000	0.000
175	X	180	GLY	0	0.021	0.036	30.018	0.097	0.097	0.000	0.000	0.000	0.000
176	X	181	MET	0	-0.005	-0.001	33.484	-0.255	-0.255	0.000	0.000	0.000	0.000
177	X	182	PHE	0	0.039	0.018	32.711	0.103	0.103	0.000	0.000	0.000	0.000
178	X	183	TYR	0	-0.081	-0.064	35.757	0.259	0.259	0.000	0.000	0.000	0.000
179	X	184	THR	0	0.039	0.005	38.577	-0.134	-0.134	0.000	0.000	0.000	0.000
180	X	185	ALA	0	0.019	0.007	40.086	0.131	0.131	0.000	0.000	0.000	0.000
181	X	186	GLY	0	0.003	0.016	42.128	0.136	0.136	0.000	0.000	0.000	0.000
182	X	187	GLN	0	-0.019	-0.010	42.837	0.005	0.005	0.000	0.000	0.000	0.000
183	X	188	ASN	0	-0.024	0.001	40.556	0.083	0.083	0.000	0.000	0.000	0.000
184	X	189	HIS	0	0.059	0.026	42.051	-0.086	-0.086	0.000	0.000	0.000	0.000
185	X	190	GLY	0	0.009	0.006	44.905	0.088	0.088	0.000	0.000	0.000	0.000
186	X	191	LYS	1	0.864	0.938	41.592	7.149	7.149	0.000	0.000	0.000	0.000
187	X	192	LEU	0	0.043	0.011	41.626	-0.144	-0.144	0.000	0.000	0.000	0.000
188	X	193	ASN	0	0.033	0.034	38.823	-0.073	-0.073	0.000	0.000	0.000	0.000
189	X	194	GLY	0	0.037	0.022	37.530	-0.145	-0.145	0.000	0.000	0.000	0.000
190	X	195	ILE	0	-0.031	0.011	31.716	-0.136	-0.136	0.000	0.000	0.000	0.000
191	X	196	LYS	1	0.904	0.958	34.441	8.329	8.329	0.000	0.000	0.000	0.000
192	X	197	TRP	0	0.057	-0.003	29.165	-0.245	-0.245	0.000	0.000	0.000	0.000
193	X	198	HIS	0	0.035	0.033	35.057	0.120	0.120	0.000	0.000	0.000	0.000
194	X	199	TYR	0	-0.026	-0.012	36.037	0.216	0.216	0.000	0.000	0.000	0.000
195	X	200	PHE	0	-0.041	0.005	34.890	0.029	0.029	0.000	0.000	0.000	0.000
196	X	201	LYS	1	0.876	0.937	37.596	8.080	8.080	0.000	0.000	0.000	0.000
197	X	202	GLY	0	0.018	0.035	39.895	0.202	0.202	0.000	0.000	0.000	0.000
198	X	203	PRO	0	-0.020	-0.034	39.923	-0.183	-0.183	0.000	0.000	0.000	0.000
199	X	204	SER	0	-0.023	-0.014	41.499	-0.056	-0.056	0.000	0.000	0.000	0.000
200	X	205	TYR	0	-0.011	-0.020	38.685	0.026	0.026	0.000	0.000	0.000	0.000
201	X	206	SER	0	-0.034	-0.013	37.456	-0.264	-0.264	0.000	0.000	0.000	0.000
202	X	207	LEU	0	-0.031	-0.037	33.400	0.126	0.126	0.000	0.000	0.000	0.000
203	X	208	ARG	1	0.868	0.926	33.254	9.261	9.261	0.000	0.000	0.000	0.000
204	X	209	SER	0	-0.064	-0.046	29.348	-0.156	-0.156	0.000	0.000	0.000	0.000
205	X	210	THR	0	-0.033	-0.023	27.737	0.316	0.316	0.000	0.000	0.000	0.000
206	X	211	THR	0	0.015	0.000	22.556	-0.128	-0.128	0.000	0.000	0.000	0.000
207	X	212	MET	0	-0.052	0.003	22.594	0.168	0.168	0.000	0.000	0.000	0.000
208	X	213	MET	0	-0.003	0.001	19.081	-0.663	-0.663	0.000	0.000	0.000	0.000
209	X	214	ILE	0	0.019	0.006	14.488	0.656	0.656	0.000	0.000	0.000	0.000
210	X	215	ARG	1	0.894	0.956	14.776	15.638	15.638	0.000	0.000	0.000	0.000
211	X	216	PRO	0	0.022	0.009	12.024	0.991	0.991	0.000	0.000	0.000	0.000
212	X	217	LEU	0	-0.014	-0.024	14.831	0.919	0.919	0.000	0.000	0.000	0.000
213	X	218	ASP	-1	-0.942	-0.969	13.835	-21.076	-21.076	0.000	0.000	0.000	0.000
214	X	219	PHE	-1	-0.966	-0.971	13.153	-19.431	-19.431	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:3:PRO)