FMO DATABASE

FMODB ID: YY332

Calculation Name: 2VLD-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2VLD

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9V2E8

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	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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2558751.383487
FMO2-HF: Nuclear repulsion	2465772.065464
FMO2-HF: Total energy	-92979.318023
FMO2-MP2: Total energy	-93252.877822

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-4.476	0.079	2.575	-2.099	-5.031	-0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.004

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	3	LYS	1	0.865	0.908	3.190	-1.733	0.607	0.064	-1.188	-1.216	0.000
4	A	4	VAL	0	-0.016	0.009	5.472	0.210	0.210	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.021	0.001	2.322	-0.826	-0.343	2.347	-0.497	-2.333	-0.003
6	A	6	ILE	0	0.020	0.003	5.304	-0.111	-0.081	-0.001	-0.002	-0.027	0.000
7	A	7	LYS	1	0.893	0.927	8.586	-0.525	-0.525	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.997	-1.000	11.109	0.409	0.409	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.042	0.015	14.211	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.099	-0.012	13.536	0.037	0.037	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.053	-0.004	15.356	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.819	-0.948	16.432	0.236	0.236	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.966	-0.979	16.220	0.280	0.280	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.775	-0.844	12.414	0.502	0.502	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.001	0.002	12.266	0.077	0.077	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.872	0.937	13.318	-0.224	-0.224	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.890	-0.928	9.836	0.675	0.675	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.043	-0.034	7.366	0.166	0.166	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.028	-0.015	9.648	0.032	0.032	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.874	-0.928	11.378	0.279	0.279	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.077	-0.026	3.888	-0.621	-0.019	0.099	-0.151	-0.550	0.001
22	A	22	ALA	0	-0.013	-0.023	7.579	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.862	-0.935	9.310	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.844	0.930	6.998	0.129	0.129	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.045	-0.046	3.571	-1.227	-0.658	0.019	-0.153	-0.435	-0.001
26	A	26	GLY	0	0.025	0.039	7.614	-0.162	-0.162	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.034	-0.021	9.272	-0.079	-0.079	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.049	-0.028	10.055	0.037	0.037	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.019	0.014	11.050	0.051	0.051	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.033	-0.021	12.619	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.001	0.006	14.021	0.044	0.044	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.015	-0.016	14.899	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.038	0.003	18.787	0.022	0.022	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.833	0.909	21.316	-0.145	-0.145	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.054	-0.018	23.876	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.877	0.932	25.983	-0.094	-0.094	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.027	-0.007	26.904	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.006	0.001	29.123	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.065	-0.065	30.152	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.836	-0.914	32.340	0.048	0.048	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.073	0.043	33.631	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.893	0.957	35.588	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.009	-0.011	38.296	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.894	0.933	36.585	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.003	0.006	34.536	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.859	-0.918	33.496	0.072	0.072	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.057	-0.019	30.422	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.052	0.018	31.955	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.844	-0.911	29.968	0.115	0.115	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.022	-0.014	28.650	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.815	-0.864	25.096	0.146	0.146	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.775	0.876	24.065	-0.115	-0.115	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.006	0.004	18.879	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.008	0.001	19.253	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.023	-0.006	16.766	0.019	0.019	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.020	0.006	15.829	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.954	0.971	15.345	0.022	0.022	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.079	0.040	13.064	0.017	0.017	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.820	-0.883	15.589	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.019	0.001	18.797	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.102	-0.071	20.663	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.027	0.017	20.117	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.039	-0.023	21.321	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.051	0.043	21.962	0.015	0.015	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.022	0.001	23.412	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.089	0.050	24.824	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.027	-0.025	27.089	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.971	0.976	28.060	-0.075	-0.075	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.884	0.945	30.761	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.977	0.984	29.437	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.857	-0.911	28.514	0.033	0.033	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.013	0.013	25.923	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.065	-0.044	27.855	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.008	-0.005	28.042	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.013	-0.011	25.984	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.012	-0.007	25.146	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.014	0.003	24.920	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.071	0.047	22.975	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.033	-0.015	22.922	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.060	-0.041	24.014	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.862	0.941	18.129	-0.084	-0.084	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.060	0.022	17.981	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.067	-0.043	20.062	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.036	0.008	18.353	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.897	0.944	20.601	-0.114	-0.114	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.811	-0.876	21.926	0.166	0.166	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.061	-0.029	23.380	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.014	0.008	19.693	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.035	0.005	21.758	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.018	-0.003	21.788	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.006	-0.003	24.432	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.038	0.028	26.646	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.962	0.980	28.847	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.887	0.936	25.202	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.993	0.973	31.944	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	0.038	34.501	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.090	-0.056	32.165	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.844	-0.912	31.020	0.028	0.028	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.782	0.862	28.621	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.007	0.012	25.877	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.868	-0.925	26.010	0.098	0.098	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.018	-0.002	22.350	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.846	-0.930	24.013	0.115	0.115	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.018	-0.027	19.383	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.020	0.001	23.685	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.879	-0.950	23.031	0.215	0.215	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.041	-0.008	17.792	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.025	-0.039	18.799	0.017	0.017	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.010	0.003	14.081	0.039	0.039	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.003	0.015	10.382	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.001	-0.005	9.530	0.069	0.069	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.011	0.009	6.365	-0.070	-0.070	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.031	-0.030	7.328	-0.076	-0.076	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.008	0.003	3.704	-0.588	-0.057	0.047	-0.108	-0.470	0.000
115	A	115	ALA	0	-0.065	-0.034	7.774	-0.243	-0.243	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.847	-0.907	11.038	-0.700	-0.700	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.902	-0.944	12.730	-0.228	-0.228	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.111	-0.064	15.991	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.915	-0.950	18.983	-0.204	-0.204	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.859	-0.935	21.469	-0.098	-0.098	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.019	0.009	24.241	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.028	-0.021	26.269	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.057	-0.041	29.104	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.002	0.014	31.884	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.046	0.021	35.083	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.042	-0.054	35.783	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.758	-0.907	35.031	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.041	0.029	39.140	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.856	-0.912	41.030	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.044	-0.013	39.734	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.028	0.016	43.246	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.009	0.007	45.247	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.025	0.027	46.294	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.006	-0.005	44.980	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.030	-0.041	48.112	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.980	-0.958	51.163	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.008	-0.018	52.108	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.022	0.017	52.033	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.842	0.904	52.548	0.023	0.023	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.062	-0.031	48.473	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.019	0.007	46.657	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.818	-0.897	49.963	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.839	-0.884	53.398	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.006	-0.011	57.116	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.029	0.020	49.703	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.869	0.923	54.950	0.017	0.017	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.014	0.032	50.490	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.027	-0.018	51.345	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.006	-0.022	48.878	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.900	0.933	45.347	0.029	0.029	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.950	-0.971	40.553	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.871	0.952	43.354	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.005	-0.014	43.707	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.006	-0.004	43.153	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.860	0.926	44.117	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.018	0.026	40.305	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.020	-0.027	39.419	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.021	0.004	38.838	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.013	0.023	39.949	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.814	-0.895	39.009	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.010	-0.002	41.983	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.005	0.016	45.602	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.021	-0.007	48.181	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.019	0.028	51.625	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.784	-0.866	53.789	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.859	0.908	55.512	0.013	0.013	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.890	-0.926	58.178	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.007	0.002	58.584	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.003	-0.011	54.118	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.019	0.014	49.918	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.007	0.000	48.419	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.009	-0.010	43.432	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.013	-0.011	44.193	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.787	-0.870	36.392	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.039	-0.033	39.526	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.802	0.896	33.314	0.042	0.042	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.973	0.962	32.189	0.075	0.075	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.857	0.928	28.766	0.109	0.109	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.908	0.944	31.419	0.085	0.085	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.049	0.023	31.999	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.815	-0.924	29.154	-0.054	-0.054	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.017	0.001	29.868	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	HIS	0	0.009	0.015	29.036	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.019	0.004	31.172	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.024	0.003	33.978	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.009	-0.011	33.241	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.117	-0.056	33.343	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.034	0.020	35.767	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.800	0.891	38.259	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.919	0.981	35.107	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.024	-0.014	37.107	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.036	0.013	42.037	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.815	-0.911	41.582	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.031	-0.032	42.933	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.004	-0.007	44.855	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.841	0.923	47.006	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.995	-0.992	46.212	0.011	0.011	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.923	-0.946	49.313	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.083	-0.063	50.828	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.009	0.015	52.653	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.814	-0.911	49.993	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.070	-0.035	51.853	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.024	-0.004	48.189	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.744	0.811	48.716	0.017	0.017	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.055	0.018	44.572	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.027	-0.005	44.701	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.012	-0.010	36.852	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.030	-0.015	41.097	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.041	0.017	37.065	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.019	0.037	36.786	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.063	-0.045	36.218	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.015	0.029	35.125	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.038	-0.014	30.597	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.769	-0.885	33.656	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.015	-0.005	32.771	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.002	0.003	33.819	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.855	0.906	35.556	0.036	0.036	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.839	0.915	36.581	0.024	0.024	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.018	-0.013	34.675	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.017	0.008	37.955	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.791	-0.878	40.762	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.785	0.879	37.543	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.825	-0.898	40.018	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.000	0.021	42.745	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.054	-0.016	40.861	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.833	-0.915	44.490	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.029	-0.028	39.849	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.884	0.932	43.204	0.031	0.031	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.858	0.936	41.546	0.054	0.054	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.001	-0.015	42.196	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.841	-0.923	39.943	-0.066	-0.066	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.021	0.010	37.218	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.051	-0.015	40.394	-0.004	-0.004	0.000	0.000	0.000	0.000

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