FMO DATABASE

FMODB ID: QNN8Y

Calculation Name: 3I82-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I82

Chain ID: A

ChEMBL ID:

UniProt ID: P76541

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2234732.447847
FMO2-HF: Nuclear repulsion	2155707.805331
FMO2-HF: Total energy	-79024.642516
FMO2-MP2: Total energy	-79254.424136

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:2:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-33.224	-42.275	36.887	-14.827	-13.01	-0.058

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.033

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	4	LEU	0	-0.066	-0.042	3.669	-2.117	-1.053	0.000	-0.473	-0.592	0.001
4	A	5	ASP	-1	-0.835	-0.889	1.902	-21.887	-22.365	12.489	-6.498	-5.512	-0.076
5	A	6	LEU	0	-0.056	-0.046	4.480	1.506	1.591	-0.001	-0.014	-0.070	0.000
6	A	7	ILE	0	0.010	0.023	6.995	0.137	0.137	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.872	0.926	8.881	0.327	0.327	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.010	0.028	11.668	0.116	0.116	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.016	-0.018	14.888	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.014	-0.010	17.965	0.017	0.017	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.023	-0.017	20.909	0.009	0.009	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.054	-0.035	23.285	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	MET	0	0.032	0.035	26.974	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.850	0.919	29.351	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.028	0.026	33.113	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.032	0.004	35.809	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.001	-0.017	39.085	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.002	0.001	41.457	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.002	0.010	40.765	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.023	0.012	43.439	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.024	-0.004	45.860	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.951	-0.974	47.819	0.014	0.014	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.077	0.027	39.060	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.016	0.006	43.537	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.903	0.949	44.494	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.937	-0.968	43.679	0.017	0.017	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.042	-0.010	38.611	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.894	0.955	41.158	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.002	0.013	39.721	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.031	0.019	41.848	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.039	-0.031	44.881	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	HIS	0	0.011	0.004	41.712	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.012	0.032	38.932	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.903	0.943	42.801	0.014	0.014	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.032	-0.004	39.729	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.022	-0.008	36.185	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.010	0.001	33.535	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.034	-0.014	31.767	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.027	-0.005	24.951	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.019	0.004	25.527	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.044	0.028	20.273	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.842	-0.921	16.516	0.189	0.189	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.031	0.021	15.983	0.013	0.013	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.813	-0.940	17.949	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.756	-0.856	18.476	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.001	0.012	15.435	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.009	-0.027	18.774	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.033	-0.024	21.904	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.006	-0.004	19.546	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.016	0.023	22.031	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.003	-0.007	23.759	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.760	-0.886	26.476	-0.114	-0.114	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.827	-0.915	25.048	-0.177	-0.177	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.015	-0.003	27.220	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.128	-0.065	29.433	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.762	0.886	27.216	0.166	0.166	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.096	-0.044	28.573	0.008	0.008	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.002	0.013	32.100	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	MET	0	-0.085	-0.027	34.832	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.056	-0.041	32.693	0.008	0.008	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.898	-0.958	34.610	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.007	-0.006	30.186	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.044	-0.002	33.396	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.004	-0.027	31.877	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.037	0.010	29.554	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.841	0.946	28.675	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.076	0.043	23.943	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.065	-0.029	24.563	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.009	-0.020	24.440	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.033	-0.013	23.019	0.010	0.010	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.042	0.028	20.159	0.038	0.038	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.006	0.002	17.955	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.051	-0.021	16.896	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	HIS	0	-0.087	-0.046	18.934	0.036	0.036	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.054	0.044	22.303	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.066	-0.033	24.188	0.007	0.007	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.007	-0.023	26.103	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.051	0.020	23.061	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.014	-0.011	23.408	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.022	0.003	25.502	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.046	0.038	21.298	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.799	-0.920	18.917	0.199	0.199	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.002	0.018	21.942	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.060	-0.015	24.732	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.005	0.010	26.472	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.076	-0.039	29.054	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.056	0.027	30.042	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.012	-0.012	33.476	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.069	0.019	37.217	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.005	-0.001	39.101	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.000	-0.001	41.026	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.025	-0.008	39.128	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.021	0.003	37.745	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.800	-0.909	36.871	-0.064	-0.064	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.007	0.007	34.477	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.911	0.943	33.343	0.023	0.023	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.069	0.062	32.090	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.028	0.009	30.999	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.025	-0.036	28.985	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.908	-0.948	27.463	-0.069	-0.069	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.035	-0.017	26.447	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.042	-0.019	24.944	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.030	0.009	23.060	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.005	0.003	21.538	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.035	-0.020	20.517	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.011	-0.001	18.729	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.971	-0.981	17.060	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.119	-0.069	15.854	-0.110	-0.110	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.034	0.013	16.758	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.048	-0.005	15.667	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.005	-0.017	11.667	0.057	0.057	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.019	0.016	11.480	-0.103	-0.103	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.066	-0.041	7.938	0.161	0.161	0.000	0.000	0.000	0.000
114	A	115	TRP	0	0.030	0.032	3.919	0.525	0.864	0.000	-0.047	-0.293	0.000
115	A	116	ALA	0	-0.013	-0.018	6.616	-0.931	-0.931	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.012	-0.035	5.851	0.006	0.006	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.845	-0.929	2.065	-2.453	-0.377	3.133	-3.045	-2.164	-0.014
118	A	119	ALA	0	-0.076	-0.036	3.100	2.734	2.557	0.001	0.599	-0.423	-0.002
119	A	120	GLN	0	-0.056	-0.041	1.830	-11.607	-23.567	21.265	-5.349	-3.956	0.033
120	A	121	ASP	-1	-0.862	-0.917	6.019	0.778	0.778	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.040	-0.015	8.654	-0.381	-0.381	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.007	0.004	8.913	0.023	0.023	0.000	0.000	0.000	0.000
123	A	124	PHE	0	-0.022	-0.017	9.116	0.015	0.015	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.006	0.011	12.255	-0.099	-0.099	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.044	0.026	14.651	0.058	0.058	0.000	0.000	0.000	0.000
126	A	127	HIS	0	0.003	0.001	16.049	-0.113	-0.113	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.005	-0.009	18.119	0.047	0.047	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.002	0.019	21.405	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.021	-0.029	23.909	0.019	0.019	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.917	0.962	26.190	0.141	0.141	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.010	0.014	27.621	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.029	0.011	29.439	0.004	0.004	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.015	-0.004	31.480	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.008	0.009	27.249	0.007	0.007	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.044	0.008	25.194	0.006	0.006	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.090	-0.050	29.566	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.019	-0.016	32.778	0.007	0.007	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.064	-0.020	30.738	0.010	0.010	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.015	-0.016	33.229	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.016	0.006	34.272	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.046	-0.016	29.154	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.020	0.016	33.287	0.009	0.009	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.027	-0.007	33.827	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.040	-0.020	33.033	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.897	-0.949	32.257	-0.127	-0.127	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.060	-0.033	27.608	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	148	MET	0	-0.003	0.005	24.044	0.019	0.019	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.044	-0.015	21.982	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.038	-0.076	20.233	0.024	0.024	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.024	-0.017	18.897	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.007	0.011	17.302	0.036	0.036	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.027	0.009	16.125	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.061	0.037	14.860	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.016	0.004	17.913	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.014	0.007	19.583	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.820	-0.926	14.512	0.122	0.122	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.006	0.004	17.922	-0.047	-0.047	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.038	-0.035	20.068	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.028	-0.015	19.408	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.077	0.022	19.458	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.024	-0.013	20.331	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.871	-0.934	23.373	-0.099	-0.099	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.013	-0.002	21.315	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.020	0.001	21.849	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.029	-0.022	23.399	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.827	0.923	26.335	0.104	0.104	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.098	-0.037	23.415	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.018	-0.022	25.204	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.954	-0.965	27.123	-0.122	-0.122	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.044	-0.025	26.634	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.014	-0.009	29.797	0.009	0.009	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.009	0.001	27.788	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.036	-0.003	29.600	0.008	0.008	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.020	-0.011	27.975	0.014	0.014	0.000	0.000	0.000	0.000
175	A	176	TYR	0	0.027	-0.004	25.628	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.012	0.017	25.853	0.009	0.009	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.008	0.008	25.914	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.037	0.021	23.753	0.007	0.007	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.043	-0.031	24.754	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.092	0.043	22.631	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.877	-0.953	25.436	0.071	0.071	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.041	0.013	20.202	0.017	0.017	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.094	-0.041	20.794	0.014	0.014	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.012	0.016	14.953	0.022	0.022	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.061	-0.039	20.457	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.040	0.005	20.930	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.003	-0.005	22.721	0.011	0.011	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.042	0.001	23.524	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.000	-0.005	24.503	0.013	0.013	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.075	0.024	26.981	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.080	0.039	29.578	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.023	0.012	29.561	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.090	0.036	25.326	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.016	-0.011	25.220	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.018	0.013	24.677	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	197	CYS	0	0.031	0.021	24.140	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.937	0.964	16.282	0.576	0.576	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.015	-0.004	20.142	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.042	0.024	20.929	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	201	CYS	0	-0.035	-0.014	17.683	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.025	-0.011	16.294	-0.084	-0.084	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.059	0.038	16.646	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.053	-0.014	16.484	0.017	0.017	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.001	-0.027	11.979	0.008	0.008	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.927	-0.958	13.439	-0.582	-0.582	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.006	0.006	15.147	0.039	0.039	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.005	-0.008	11.983	0.061	0.061	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.006	-0.008	8.561	0.050	0.050	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-1.010	-1.003	11.713	-0.131	-0.131	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.023	-0.005	14.589	0.060	0.060	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.010	0.008	9.610	0.080	0.080	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.865	0.941	9.743	0.537	0.537	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.067	-0.036	12.018	0.097	0.097	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.046	0.047	14.114	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.040	-0.029	16.718	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.028	-0.007	20.028	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)