FMO DATABASE

FMODB ID: 14Z9Z

Calculation Name: 3WVZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WVZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q53FT3

Base Structure: X-ray

Registration Date: 2023-06-20

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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1861246.288141
FMO2-HF: Nuclear repulsion	1784147.895889
FMO2-HF: Total energy	-77098.392252
FMO2-MP2: Total energy	-77319.804274

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:-3:ALA)

Summations of interaction energy for fragment #1(A:-3:ALA)

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.
-8.87	-4.157	0.539	-2.529	-2.723	0.006

Interaction energy analysis for fragmet #1(A:-3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.003

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	-1	GLY	0	-0.017	0.001	2.839	-5.514	-2.313	0.256	-1.821	-1.636	0.011
4	A	0	SER	0	0.011	-0.002	4.504	-0.009	0.078	-0.001	-0.020	-0.066	0.000
5	A	1	MET	0	0.008	0.027	7.432	-0.388	-0.388	0.000	0.000	0.000	0.000
6	A	2	PHE	0	0.000	-0.011	8.664	-0.300	-0.300	0.000	0.000	0.000	0.000
7	A	3	GLY	0	0.032	0.012	12.367	0.060	0.060	0.000	0.000	0.000	0.000
8	A	4	CYS	0	-0.055	-0.017	15.705	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	5	LEU	0	0.011	0.005	18.472	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	6	VAL	0	0.063	0.036	22.128	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	7	ALA	0	0.009	-0.005	25.320	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	8	GLY	0	0.013	0.006	28.482	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	9	ARG	1	0.826	0.916	25.368	-0.179	-0.179	0.000	0.000	0.000	0.000
14	A	10	LEU	0	0.016	0.001	22.963	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	11	VAL	0	-0.036	-0.012	18.457	0.010	0.010	0.000	0.000	0.000	0.000
16	A	12	GLN	0	-0.025	-0.013	17.269	0.034	0.034	0.000	0.000	0.000	0.000
17	A	13	THR	0	0.025	-0.011	13.618	0.003	0.003	0.000	0.000	0.000	0.000
18	A	14	ALA	0	-0.020	-0.003	11.914	0.143	0.143	0.000	0.000	0.000	0.000
19	A	15	ALA	0	-0.009	0.010	10.883	-0.092	-0.092	0.000	0.000	0.000	0.000
20	A	16	GLN	0	0.028	0.010	10.698	0.159	0.159	0.000	0.000	0.000	0.000
21	A	17	GLN	0	-0.033	-0.022	4.475	-0.382	-0.325	-0.001	-0.010	-0.046	0.000
22	A	18	VAL	0	-0.041	-0.016	8.761	-0.136	-0.136	0.000	0.000	0.000	0.000
23	A	19	ALA	0	0.015	-0.001	8.171	-0.219	-0.219	0.000	0.000	0.000	0.000
24	A	20	GLU	-1	-0.962	-0.970	2.794	-1.662	-0.957	0.261	-0.289	-0.677	-0.002
25	A	21	ASP	-1	-0.868	-0.934	3.441	0.108	0.771	0.024	-0.389	-0.298	-0.003
26	A	22	LYS	1	0.859	0.937	6.086	-0.415	-0.415	0.000	0.000	0.000	0.000
27	A	23	PHE	0	-0.006	-0.006	5.231	0.057	0.057	0.000	0.000	0.000	0.000
28	A	24	VAL	0	0.022	0.006	10.391	-0.178	-0.178	0.000	0.000	0.000	0.000
29	A	25	PHE	0	-0.028	-0.010	13.495	0.059	0.059	0.000	0.000	0.000	0.000
30	A	26	ASP	-1	-0.794	-0.900	16.632	0.278	0.278	0.000	0.000	0.000	0.000
31	A	27	LEU	0	-0.089	-0.055	19.849	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	28	PRO	0	0.037	0.012	22.806	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	29	ASP	-1	-0.842	-0.907	25.928	0.140	0.140	0.000	0.000	0.000	0.000
34	A	30	TYR	0	0.045	-0.006	26.819	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	31	GLU	-1	-0.885	-0.953	28.552	0.120	0.120	0.000	0.000	0.000	0.000
36	A	32	SER	0	-0.121	-0.046	31.310	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	33	ILE	0	-0.017	0.001	26.088	0.005	0.005	0.000	0.000	0.000	0.000
38	A	34	ASN	0	0.018	0.004	29.927	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	35	HIS	0	-0.025	-0.025	27.761	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	36	VAL	0	0.017	0.014	21.365	0.006	0.006	0.000	0.000	0.000	0.000
41	A	37	VAL	0	-0.033	-0.008	21.644	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	38	VAL	0	0.024	0.013	16.242	0.026	0.026	0.000	0.000	0.000	0.000
43	A	39	PHE	0	-0.013	-0.024	16.989	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	40	MET	0	-0.013	0.013	11.968	0.053	0.053	0.000	0.000	0.000	0.000
45	A	41	LEU	0	-0.048	-0.025	11.583	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	42	GLY	0	-0.017	-0.001	13.969	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	43	THR	0	-0.039	-0.016	9.866	-0.079	-0.079	0.000	0.000	0.000	0.000
48	A	44	ILE	0	0.018	0.006	6.820	-0.117	-0.117	0.000	0.000	0.000	0.000
49	A	45	PRO	0	-0.022	-0.010	10.577	0.095	0.095	0.000	0.000	0.000	0.000
50	A	46	PHE	0	0.008	-0.009	9.693	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	47	PRO	0	0.030	0.003	7.032	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	48	GLU	-1	-0.919	-0.966	9.876	-0.108	-0.108	0.000	0.000	0.000	0.000
53	A	49	GLY	0	0.024	0.015	12.862	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	50	MET	0	-0.045	-0.014	8.860	0.018	0.018	0.000	0.000	0.000	0.000
55	A	51	GLY	0	-0.002	-0.015	12.877	0.000	0.000	0.000	0.000	0.000	0.000
56	A	52	GLY	0	0.028	0.019	12.244	0.030	0.030	0.000	0.000	0.000	0.000
57	A	53	SER	0	0.006	-0.006	13.500	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	54	VAL	0	-0.018	-0.011	15.055	0.049	0.049	0.000	0.000	0.000	0.000
59	A	55	TYR	0	0.020	0.005	16.305	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	56	PHE	0	0.028	0.005	19.027	0.031	0.031	0.000	0.000	0.000	0.000
61	A	57	SER	0	0.084	0.072	21.163	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	58	TYR	0	-0.044	-0.019	23.037	0.005	0.005	0.000	0.000	0.000	0.000
63	A	59	PRO	0	0.023	0.012	26.559	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	60	ASP	-1	-0.822	-0.872	29.479	0.081	0.081	0.000	0.000	0.000	0.000
65	A	61	SER	0	-0.041	-0.065	31.941	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	62	ASN	0	-0.105	-0.058	29.861	0.002	0.002	0.000	0.000	0.000	0.000
67	A	63	GLY	0	0.040	0.027	27.274	0.004	0.004	0.000	0.000	0.000	0.000
68	A	64	MET	0	-0.097	-0.100	23.929	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	65	PRO	0	0.055	0.049	21.369	0.023	0.023	0.000	0.000	0.000	0.000
70	A	66	VAL	0	-0.022	0.027	22.061	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	67	TRP	0	0.084	0.012	17.616	0.020	0.020	0.000	0.000	0.000	0.000
72	A	68	GLN	0	0.106	0.082	22.051	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	69	LEU	0	-0.056	-0.023	19.461	0.020	0.020	0.000	0.000	0.000	0.000
74	A	70	LEU	0	-0.026	-0.016	21.183	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	71	GLY	0	0.007	-0.005	20.908	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	72	PHE	0	0.016	0.014	18.118	0.016	0.016	0.000	0.000	0.000	0.000
77	A	73	VAL	0	-0.022	0.009	14.500	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	74	THR	0	0.036	0.009	15.648	0.002	0.002	0.000	0.000	0.000	0.000
79	A	75	ASN	0	0.093	0.030	13.457	0.045	0.045	0.000	0.000	0.000	0.000
80	A	76	GLY	0	-0.016	0.010	16.746	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	77	LYS	1	0.846	0.918	19.403	-0.123	-0.123	0.000	0.000	0.000	0.000
82	A	78	PRO	0	0.052	0.034	17.196	0.015	0.015	0.000	0.000	0.000	0.000
83	A	79	SER	0	-0.011	-0.008	17.462	0.038	0.038	0.000	0.000	0.000	0.000
84	A	80	ALA	0	-0.013	-0.008	19.926	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	81	ILE	0	0.003	0.007	22.093	0.017	0.017	0.000	0.000	0.000	0.000
86	A	82	PHE	0	0.006	0.003	20.080	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	83	LYS	1	0.902	0.945	25.410	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	84	ILE	0	0.016	0.005	24.570	0.000	0.000	0.000	0.000	0.000	0.000
89	A	85	SER	0	-0.031	-0.003	27.747	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	86	GLY	0	-0.013	-0.014	31.420	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	87	LEU	0	-0.055	-0.016	27.057	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	88	LYS	1	0.968	0.981	31.347	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	89	SER	0	0.037	-0.042	30.637	0.002	0.002	0.000	0.000	0.000	0.000
94	A	90	GLY	0	-0.015	-0.005	29.976	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	91	GLU	-1	-0.940	-0.971	30.143	0.066	0.066	0.000	0.000	0.000	0.000
96	A	92	GLY	0	-0.010	-0.004	26.554	0.008	0.008	0.000	0.000	0.000	0.000
97	A	93	SER	0	-0.039	-0.014	22.663	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	94	GLN	0	0.038	0.021	22.905	0.007	0.007	0.000	0.000	0.000	0.000
99	A	95	HIS	0	-0.028	-0.011	18.814	0.016	0.016	0.000	0.000	0.000	0.000
100	A	96	PRO	0	0.039	0.027	14.425	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	97	PHE	0	-0.030	-0.018	12.662	0.010	0.010	0.000	0.000	0.000	0.000
102	A	98	GLY	0	0.024	0.015	15.228	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	99	ALA	0	-0.017	0.000	14.406	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	100	MET	0	0.006	-0.012	15.993	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	101	ASN	0	-0.048	-0.020	15.832	0.017	0.017	0.000	0.000	0.000	0.000
106	A	102	ILE	0	0.059	0.034	15.949	0.036	0.036	0.000	0.000	0.000	0.000
107	A	103	VAL	0	-0.017	-0.013	18.724	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	104	ARG	1	0.753	0.884	21.476	-0.184	-0.184	0.000	0.000	0.000	0.000
109	A	105	THR	0	-0.011	-0.016	23.983	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	106	PRO	0	0.030	-0.007	27.326	0.008	0.008	0.000	0.000	0.000	0.000
111	A	107	SER	0	0.065	0.042	29.701	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	108	VAL	0	-0.035	0.002	23.152	0.005	0.005	0.000	0.000	0.000	0.000
113	A	109	ALA	0	-0.024	-0.005	24.086	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	110	GLN	0	0.034	0.035	18.560	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	111	ILE	0	-0.023	0.000	16.587	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	112	GLY	0	0.017	0.011	14.886	0.059	0.059	0.000	0.000	0.000	0.000
117	A	113	ILE	0	-0.056	-0.028	11.579	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	114	SER	0	0.012	0.007	10.753	0.135	0.135	0.000	0.000	0.000	0.000
119	A	115	VAL	0	-0.024	-0.017	7.033	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	116	GLU	-1	-0.895	-0.951	9.922	0.081	0.081	0.000	0.000	0.000	0.000
121	A	117	LEU	0	0.046	0.016	12.799	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	118	LEU	0	0.007	-0.017	14.942	0.025	0.025	0.000	0.000	0.000	0.000
123	A	119	ASP	-1	-0.904	-0.947	17.496	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	120	SER	0	-0.047	-0.034	17.270	0.000	0.000	0.000	0.000	0.000	0.000
125	A	121	MET	0	-0.049	-0.002	15.998	0.009	0.009	0.000	0.000	0.000	0.000
126	A	122	ALA	0	-0.038	-0.008	19.316	0.007	0.007	0.000	0.000	0.000	0.000
127	A	123	GLN	0	-0.040	-0.019	22.268	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	124	GLN	0	-0.023	-0.003	18.711	0.007	0.007	0.000	0.000	0.000	0.000
129	A	125	THR	0	-0.025	-0.027	23.270	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	126	PRO	0	-0.038	-0.019	23.413	0.004	0.004	0.000	0.000	0.000	0.000
131	A	127	VAL	0	0.008	0.022	25.329	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	128	GLY	0	0.032	0.020	28.043	0.001	0.001	0.000	0.000	0.000	0.000
133	A	129	ASN	0	-0.082	-0.061	30.685	0.001	0.001	0.000	0.000	0.000	0.000
134	A	130	ALA	0	0.076	0.058	25.793	0.003	0.003	0.000	0.000	0.000	0.000
135	A	131	ALA	0	0.019	0.012	26.842	0.008	0.008	0.000	0.000	0.000	0.000
136	A	132	VAL	0	-0.048	-0.020	27.744	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	133	SER	0	0.026	-0.002	29.503	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	134	SER	0	-0.018	-0.001	32.295	0.000	0.000	0.000	0.000	0.000	0.000
139	A	135	VAL	0	0.055	0.002	34.944	0.000	0.000	0.000	0.000	0.000	0.000
140	A	136	ASP	-1	-0.884	-0.943	36.234	0.052	0.052	0.000	0.000	0.000	0.000
141	A	137	SER	0	-0.018	-0.001	36.458	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	138	PHE	0	0.018	0.001	38.350	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	139	THR	0	0.040	0.019	41.208	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	140	GLN	0	0.015	0.014	38.428	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	141	PHE	0	-0.013	-0.006	42.542	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	142	THR	0	-0.003	-0.008	44.492	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	143	GLN	0	0.014	0.001	44.460	0.000	0.000	0.000	0.000	0.000	0.000
148	A	144	LYS	1	0.967	0.989	42.893	-0.052	-0.052	0.000	0.000	0.000	0.000
149	A	145	MET	0	-0.022	-0.006	47.323	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	146	LEU	0	-0.024	0.007	50.275	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	147	ASP	-1	-0.828	-0.903	50.159	0.033	0.033	0.000	0.000	0.000	0.000
152	A	148	ASN	0	-0.103	-0.045	50.877	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	149	PHE	0	0.036	0.014	52.991	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	150	TYR	0	0.041	0.026	55.820	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	151	ASN	0	-0.008	-0.004	53.823	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	152	PHE	0	0.006	0.015	56.972	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	153	ALA	0	0.004	0.000	58.655	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	154	SER	0	-0.038	-0.041	60.572	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	155	SER	0	-0.104	-0.044	60.691	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	156	PHE	0	-0.007	-0.006	61.700	0.000	0.000	0.000	0.000	0.000	0.000
161	A	157	ALA	0	-0.061	-0.014	65.715	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	158	VAL	0	0.029	0.013	67.612	0.000	0.000	0.000	0.000	0.000	0.000
163	A	159	SER	0	-0.049	-0.032	71.224	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	160	GLN	0	0.064	-0.011	74.335	0.000	0.000	0.000	0.000	0.000	0.000
165	A	161	ALA	0	-0.018	-0.006	77.656	0.000	0.000	0.000	0.000	0.000	0.000
166	A	162	GLN	0	-0.023	0.002	72.207	0.000	0.000	0.000	0.000	0.000	0.000
167	A	163	MET	0	-0.026	0.013	74.121	0.000	0.000	0.000	0.000	0.000	0.000
168	A	164	THR	0	0.016	0.017	75.689	0.000	0.000	0.000	0.000	0.000	0.000
169	A	165	PRO	0	-0.043	-0.037	77.476	0.000	0.000	0.000	0.000	0.000	0.000
170	A	166	SER	0	0.006	0.001	75.137	0.000	0.000	0.000	0.000	0.000	0.000
171	A	167	PRO	0	-0.003	-0.004	77.778	0.000	0.000	0.000	0.000	0.000	0.000
172	A	168	SER	0	-0.006	-0.006	76.093	0.000	0.000	0.000	0.000	0.000	0.000
173	A	169	GLU	-1	-0.920	-0.940	71.604	0.021	0.021	0.000	0.000	0.000	0.000
174	A	170	MET	0	-0.042	-0.016	72.241	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	171	PHE	0	0.046	0.018	71.278	0.001	0.001	0.000	0.000	0.000	0.000
176	A	172	ILE	0	-0.022	-0.012	66.664	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	173	PRO	0	0.009	0.006	69.674	0.000	0.000	0.000	0.000	0.000	0.000
178	A	174	ALA	0	0.111	0.039	66.998	0.000	0.000	0.000	0.000	0.000	0.000
179	A	175	ASN	0	0.006	-0.005	66.165	0.001	0.001	0.000	0.000	0.000	0.000
180	A	176	VAL	0	-0.001	0.004	66.472	0.000	0.000	0.000	0.000	0.000	0.000
181	A	177	VAL	0	0.025	0.010	62.154	0.000	0.000	0.000	0.000	0.000	0.000
182	A	178	LEU	0	0.023	0.023	60.906	0.001	0.001	0.000	0.000	0.000	0.000
183	A	179	LYS	1	0.959	0.985	61.430	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	180	TRP	0	-0.042	-0.022	56.790	0.000	0.000	0.000	0.000	0.000	0.000
185	A	181	TYR	0	-0.012	-0.027	53.591	0.000	0.000	0.000	0.000	0.000	0.000
186	A	182	GLU	-1	-0.865	-0.936	56.875	0.022	0.022	0.000	0.000	0.000	0.000
187	A	183	ASN	0	-0.045	-0.029	57.163	0.000	0.000	0.000	0.000	0.000	0.000
188	A	184	PHE	0	-0.012	0.001	52.628	0.000	0.000	0.000	0.000	0.000	0.000
189	A	185	GLN	0	0.039	0.014	52.308	0.000	0.000	0.000	0.000	0.000	0.000
190	A	186	ARG	1	0.897	0.943	52.242	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	187	ARG	1	0.932	0.956	53.145	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	188	LEU	0	0.004	-0.008	48.695	0.000	0.000	0.000	0.000	0.000	0.000
193	A	189	ALA	0	-0.021	-0.004	48.229	0.001	0.001	0.000	0.000	0.000	0.000
194	A	190	GLN	0	-0.047	-0.025	48.464	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	191	ASN	0	-0.005	-0.003	48.747	0.001	0.001	0.000	0.000	0.000	0.000
196	A	192	PRO	0	0.061	0.035	44.868	0.000	0.000	0.000	0.000	0.000	0.000
197	A	193	LEU	0	0.001	0.001	44.357	0.002	0.002	0.000	0.000	0.000	0.000
198	A	194	PHE	0	-0.079	-0.021	48.511	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	195	TRP	0	-0.040	-0.006	47.312	-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:-3:ALA)