FMO DATABASE

FMODB ID: 7JVRK

Calculation Name: 6XG3-A-Xray89

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 6XG3

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	352
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4689897.222915
FMO2-HF: Nuclear repulsion	4560602.014268
FMO2-HF: Total energy	-129295.208648
FMO2-MP2: Total energy	-129663.540154

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:VAL )

Summations of interaction energy for fragment #1(A:2:VAL )

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.
-7.084	-3.066	1.218	-1.949	-3.287	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.008

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	THR	0	0.013	0.001	2.602	-1.881	0.112	0.235	-0.781	-1.448	0.002
4	A	5	ILE	0	-0.041	-0.018	4.974	0.280	0.291	0.000	-0.004	-0.006	0.000
5	A	6	LYS	1	0.888	0.943	8.807	0.176	0.176	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.031	-0.012	11.515	0.087	0.087	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.022	0.008	14.179	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.016	0.020	16.298	0.019	0.019	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.019	-0.001	18.856	0.003	0.003	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.040	0.017	22.656	0.004	0.004	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.693	-0.817	25.660	-0.099	-0.099	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.087	-0.046	25.522	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.025	0.005	26.696	0.005	0.005	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.015	-0.016	25.819	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.022	0.006	20.815	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	HIS	1	0.793	0.876	18.909	0.197	0.197	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.002	-0.017	14.059	0.011	0.011	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.008	0.030	12.605	-0.062	-0.062	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.007	-0.009	6.570	0.041	0.041	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.008	0.007	8.170	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.761	-0.865	2.570	-5.243	-3.461	0.983	-1.145	-1.620	-0.016
22	A	23	MET	0	-0.055	-0.025	4.692	0.473	0.569	0.000	-0.008	-0.088	0.000
23	A	24	SER	0	-0.094	-0.065	4.454	0.469	0.605	0.000	-0.011	-0.125	0.000
24	A	25	MET	0	0.010	0.010	6.363	0.019	0.019	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.033	-0.032	8.815	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.061	0.012	11.457	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.005	0.001	13.487	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.069	-0.036	11.439	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.025	-0.001	8.137	-0.216	-0.216	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.029	-0.005	12.138	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.028	0.032	15.566	0.020	0.020	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.034	-0.038	17.886	0.006	0.006	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.001	0.003	16.443	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.034	-0.015	19.326	0.021	0.021	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.000	0.003	19.228	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.830	-0.913	21.948	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.067	0.034	25.586	0.010	0.010	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.076	-0.033	23.413	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.824	-0.892	21.644	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.003	-0.011	17.586	0.021	0.021	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.018	-0.008	16.947	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.908	0.940	16.417	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.010	0.019	15.377	0.043	0.043	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.871	0.924	9.730	-0.501	-0.501	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.010	0.014	9.150	0.056	0.056	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.038	0.025	10.653	0.156	0.156	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.068	0.008	10.973	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.020	0.000	13.031	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.049	0.035	13.783	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.768	-0.864	11.747	-0.339	-0.339	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.049	-0.024	14.157	0.030	0.030	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.855	0.930	16.544	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.043	0.018	17.554	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.040	-0.018	15.995	0.031	0.031	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.034	0.015	19.718	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.003	0.001	17.855	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.009	-0.001	21.141	0.012	0.012	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.015	-0.024	22.563	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.030	-0.010	18.753	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.813	-0.895	21.227	-0.224	-0.224	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.846	-0.947	23.546	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.011	-0.002	24.185	0.014	0.014	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.027	0.004	20.894	0.015	0.015	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.891	0.941	25.582	0.146	0.146	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.006	0.009	28.622	0.011	0.011	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.791	-0.874	25.467	-0.150	-0.150	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.003	-0.002	28.248	0.009	0.009	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.008	-0.003	30.068	0.009	0.009	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.858	-0.920	32.922	-0.072	-0.072	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.043	-0.033	31.817	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.069	-0.054	28.929	0.010	0.010	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.059	-0.002	34.982	0.009	0.009	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.027	0.000	33.734	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.057	0.026	33.059	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.793	-0.854	33.450	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.029	-0.002	29.823	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.055	-0.020	29.046	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.030	0.023	30.793	0.004	0.004	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.028	0.000	25.922	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.011	0.015	27.327	0.004	0.004	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.789	0.891	28.232	0.047	0.047	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.060	0.040	29.809	0.010	0.010	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.030	0.010	25.670	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.014	-0.026	28.668	0.010	0.010	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.023	0.001	30.237	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.023	0.007	28.778	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.025	-0.012	28.202	0.009	0.009	0.000	0.000	0.000	0.000
88	A	89	HIS	0	0.012	0.010	30.571	0.010	0.010	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.023	0.005	34.269	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.824	0.898	27.401	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.839	0.914	30.478	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	93	TRP	0	-0.067	-0.041	35.853	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.849	0.933	38.345	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.041	-0.007	38.156	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.039	-0.013	43.621	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.040	0.003	45.730	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.026	-0.021	49.298	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.037	-0.021	52.509	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.014	0.009	52.386	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.019	0.011	50.689	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.040	0.037	44.002	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.009	-0.010	47.423	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.001	-0.011	42.746	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.876	0.950	44.561	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.044	0.039	44.689	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.009	-0.003	41.550	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.845	-0.905	39.501	0.012	0.012	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.028	-0.025	42.382	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.057	0.043	42.406	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.029	0.015	44.858	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	TYR	0	0.015	-0.020	42.851	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.007	0.005	41.659	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.009	0.015	45.795	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.012	0.001	47.609	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.043	0.038	46.887	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.013	-0.002	43.932	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.024	-0.006	47.032	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.013	-0.012	50.446	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.012	0.006	45.875	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.082	-0.021	48.004	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.031	-0.025	50.509	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.044	-0.006	51.733	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.900	-0.945	52.276	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.002	-0.004	48.019	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.882	0.947	43.991	0.043	0.043	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.014	-0.005	42.722	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.016	-0.001	43.165	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.064	0.041	38.118	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.002	-0.002	35.764	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.039	0.035	34.471	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.034	-0.022	35.923	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.034	-0.009	39.405	0.005	0.005	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.800	-0.878	35.289	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.027	-0.014	36.435	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.005	-0.018	37.984	0.005	0.005	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.005	0.006	39.909	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.857	0.902	33.637	0.029	0.029	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.027	-0.011	39.875	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.865	0.936	41.976	0.021	0.021	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.023	0.000	41.927	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.027	0.012	42.993	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.887	-0.920	35.826	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.029	0.016	38.595	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.015	0.029	35.057	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.024	0.013	31.362	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.070	0.033	35.091	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.024	-0.018	38.564	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.016	0.000	33.792	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.020	0.012	33.902	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.007	0.013	36.667	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.016	0.005	37.301	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.014	0.010	34.478	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.039	-0.057	36.290	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.068	-0.030	39.036	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.064	-0.027	38.188	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.838	0.930	39.267	0.014	0.014	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.034	-0.017	35.796	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.048	0.002	36.623	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.006	0.008	38.683	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.841	-0.885	40.878	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.035	0.022	43.251	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.012	0.005	46.591	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.743	-0.870	47.217	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.013	0.005	49.126	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.853	0.907	50.598	0.016	0.016	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.825	-0.892	47.715	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.039	-0.042	45.008	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.044	-0.026	46.789	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.037	0.027	49.019	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.030	-0.024	43.059	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.021	-0.019	42.717	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.008	-0.020	45.579	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	GLN	0	-0.017	0.009	45.417	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.010	0.025	40.312	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.006	0.003	44.438	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.084	-0.035	47.237	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.029	-0.007	49.565	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.836	-0.908	51.119	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.064	-0.037	54.005	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	CYS	0	-0.056	0.003	55.735	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.815	0.894	58.189	0.020	0.020	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.818	0.911	61.030	0.018	0.018	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.012	0.005	63.528	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.008	-0.008	64.397	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.018	-0.013	68.306	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.004	0.000	69.734	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.028	0.022	72.758	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.050	-0.014	76.111	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.959	0.966	77.843	0.008	0.008	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.010	-0.011	80.270	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	CYS	0	0.015	-0.023	75.979	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.049	0.053	78.116	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.004	-0.004	76.195	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	GLN	0	0.015	0.013	69.903	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.020	0.008	70.242	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.008	-0.001	64.252	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.020	-0.008	62.731	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.022	-0.008	59.983	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.979	0.970	57.349	0.027	0.027	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.074	0.054	54.133	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.039	0.011	50.433	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.895	-0.957	53.782	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.060	-0.028	56.965	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.011	0.005	54.744	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.009	0.024	52.841	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	TYR	0	0.004	-0.003	57.774	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	MET	0	0.025	0.040	58.613	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	GLY	0	-0.038	-0.025	60.870	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.026	-0.020	64.292	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.066	0.046	62.153	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.029	0.013	64.679	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.017	-0.045	65.520	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.853	-0.940	67.198	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.018	-0.023	70.297	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.020	-0.005	64.743	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.883	0.954	68.870	0.011	0.011	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.865	0.941	71.590	0.008	0.008	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.022	0.013	72.848	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.058	-0.019	68.554	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.039	-0.027	72.010	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.013	0.005	68.275	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	PRO	0	-0.003	0.006	69.528	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	CYS	0	0.011	0.006	70.994	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.052	0.009	70.001	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.045	-0.008	72.523	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.048	0.032	75.280	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.912	0.947	76.414	0.009	0.009	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.013	0.010	73.665	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.030	-0.014	73.680	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.026	0.022	74.386	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.912	0.967	65.422	0.013	0.013	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.042	0.014	70.995	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.028	0.001	65.998	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.007	-0.013	69.438	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	GLN	0	0.023	0.015	66.972	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	GLN	0	0.004	0.004	61.271	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.839	-0.911	62.538	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.030	-0.007	58.466	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.051	0.038	55.768	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	PHE	0	-0.014	-0.007	53.252	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.027	0.008	58.891	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.021	0.009	53.581	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.078	0.011	58.523	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.022	-0.010	57.145	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.012	-0.022	59.871	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.024	0.005	60.380	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	PRO	0	-0.009	0.010	59.258	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.019	0.013	61.741	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.046	-0.027	65.293	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	TYR	0	0.012	0.005	65.623	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.815	-0.898	67.126	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.026	0.004	62.612	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.871	0.917	67.115	0.003	0.003	0.000	0.000	0.000	0.000
254	A	255	HIS	0	0.001	-0.009	66.235	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.009	0.007	66.557	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.090	-0.053	67.707	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.051	-0.025	61.324	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.005	0.006	58.057	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	CYS	0	-0.051	-0.033	56.225	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.007	0.009	58.370	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	SER	0	0.011	0.007	54.253	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.815	-0.886	56.780	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	TYR	0	0.013	-0.004	52.963	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.056	-0.023	57.018	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.036	0.015	56.684	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.023	-0.024	56.304	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	TYR	0	0.067	0.018	54.800	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	GLN	0	-0.008	0.013	51.862	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	CYS	0	-0.030	-0.023	51.503	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.029	0.022	52.269	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	HIS	0	-0.072	-0.038	51.147	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.026	-0.012	51.082	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.856	0.929	53.106	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	HIS	0	0.031	0.020	53.509	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.009	0.016	55.633	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.046	0.016	57.178	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.009	0.018	59.282	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.868	0.942	56.330	0.007	0.007	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.763	-0.858	62.703	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.049	-0.024	64.579	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.014	0.012	63.499	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.047	-0.063	59.025	0.001	0.001	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.009	-0.001	58.864	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.036	0.019	52.507	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.791	-0.867	53.021	0.003	0.003	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.055	0.037	49.354	0.002	0.002	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.028	-0.012	48.862	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.037	0.001	50.675	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.025	0.016	54.403	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.024	-0.013	57.188	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.973	0.983	60.910	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.054	-0.043	63.640	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.012	0.001	66.973	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.880	-0.935	69.349	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.017	-0.025	61.444	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.867	0.929	67.031	0.001	0.001	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.049	0.028	63.927	0.001	0.001	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.052	-0.018	61.150	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.023	0.013	60.853	0.000	0.000	0.000	0.000	0.000	0.000
300	A	301	THR	0	0.020	-0.012	56.606	0.000	0.000	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.745	-0.827	55.920	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.006	0.000	58.475	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.032	0.008	53.836	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	305	TYR	0	0.000	-0.036	59.184	0.001	0.001	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.932	0.950	59.315	0.015	0.015	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.835	-0.874	61.470	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.076	-0.044	61.792	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	SER	0	0.054	0.009	63.478	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	TYR	0	-0.004	0.013	66.354	0.001	0.001	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.008	-0.023	68.842	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.046	-0.011	71.733	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.028	-0.019	74.109	0.000	0.000	0.000	0.000	0.000	0.000
313	A	314	ILE	-1	-0.941	-0.953	75.645	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	601	HOH	0	-0.037	-0.031	30.246	0.002	0.002	0.000	0.000	0.000	0.000
315	A	602	HOH	0	-0.034	-0.027	46.727	0.000	0.000	0.000	0.000	0.000	0.000
316	A	603	HOH	0	0.024	0.003	36.327	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	604	HOH	0	-0.034	-0.023	41.421	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	605	HOH	0	-0.025	-0.030	56.566	0.000	0.000	0.000	0.000	0.000	0.000
319	A	607	HOH	0	-0.064	-0.056	36.901	0.002	0.002	0.000	0.000	0.000	0.000
320	A	608	HOH	0	0.002	-0.004	16.592	0.020	0.020	0.000	0.000	0.000	0.000
321	A	609	HOH	0	0.006	-0.028	60.342	0.000	0.000	0.000	0.000	0.000	0.000
322	A	610	HOH	0	-0.044	-0.029	26.376	0.001	0.001	0.000	0.000	0.000	0.000
323	A	611	HOH	0	-0.047	-0.039	49.440	0.000	0.000	0.000	0.000	0.000	0.000
324	A	612	HOH	0	-0.030	-0.019	54.118	0.001	0.001	0.000	0.000	0.000	0.000
325	A	613	HOH	0	0.034	0.022	18.990	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	614	HOH	0	-0.031	-0.028	53.708	0.000	0.000	0.000	0.000	0.000	0.000
327	A	615	HOH	0	0.002	-0.007	19.073	0.012	0.012	0.000	0.000	0.000	0.000
328	A	616	HOH	0	-0.027	-0.022	29.024	0.000	0.000	0.000	0.000	0.000	0.000
329	A	618	HOH	0	-0.034	-0.025	30.685	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	619	HOH	0	-0.004	-0.012	54.501	0.000	0.000	0.000	0.000	0.000	0.000
331	A	620	HOH	0	0.008	-0.015	42.270	0.000	0.000	0.000	0.000	0.000	0.000
332	A	621	HOH	0	0.012	-0.010	57.400	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	622	HOH	0	-0.007	-0.013	22.365	0.005	0.005	0.000	0.000	0.000	0.000
334	A	623	HOH	0	-0.014	-0.016	42.048	0.000	0.000	0.000	0.000	0.000	0.000
335	A	624	HOH	0	-0.023	-0.022	47.013	0.000	0.000	0.000	0.000	0.000	0.000
336	A	625	HOH	0	-0.041	-0.045	37.931	0.000	0.000	0.000	0.000	0.000	0.000
337	A	626	HOH	0	-0.036	-0.018	33.843	0.002	0.002	0.000	0.000	0.000	0.000
338	A	627	HOH	0	0.025	0.015	64.357	0.000	0.000	0.000	0.000	0.000	0.000
339	A	628	HOH	0	-0.023	-0.019	56.731	0.000	0.000	0.000	0.000	0.000	0.000
340	A	629	HOH	0	-0.002	-0.014	51.841	0.000	0.000	0.000	0.000	0.000	0.000
341	A	630	HOH	0	0.028	0.016	40.784	0.001	0.001	0.000	0.000	0.000	0.000
342	A	631	HOH	0	-0.011	-0.019	49.436	0.000	0.000	0.000	0.000	0.000	0.000
343	A	632	HOH	0	-0.002	0.000	50.867	0.001	0.001	0.000	0.000	0.000	0.000
344	A	633	HOH	0	-0.003	-0.012	34.241	0.001	0.001	0.000	0.000	0.000	0.000
345	A	634	HOH	0	0.026	0.018	67.846	0.000	0.000	0.000	0.000	0.000	0.000
346	A	635	HOH	0	-0.016	-0.016	23.450	0.005	0.005	0.000	0.000	0.000	0.000
347	A	636	HOH	0	-0.028	-0.018	57.336	0.000	0.000	0.000	0.000	0.000	0.000
348	A	637	HOH	0	0.011	-0.007	49.972	0.001	0.001	0.000	0.000	0.000	0.000
349	A	638	HOH	0	-0.021	-0.016	46.477	0.001	0.001	0.000	0.000	0.000	0.000
350	A	639	HOH	0	-0.010	-0.012	59.539	0.000	0.000	0.000	0.000	0.000	0.000
351	A	640	HOH	0	0.033	0.024	57.419	0.001	0.001	0.000	0.000	0.000	0.000
352	A	641	HOH	0	-0.022	-0.026	32.604	0.002	0.002	0.000	0.000	0.000	0.000

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