FMO DATABASE

FMODB ID: 82G2Y

Calculation Name: 7VK0-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK0

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease 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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4184491.912676
FMO2-HF: Nuclear repulsion	4063327.350858
FMO2-HF: Total energy	-121164.561818
FMO2-MP2: Total energy	-121504.984042

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(B:3:PHE)

Summations of interaction energy for fragment #1(B:3:PHE)

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.
-16.97	-9.642	19.699	-7.355	-19.671	0.002

Interaction energy analysis for fragmet #1(B:3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.007

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	B	5	LYS	1	0.856	0.947	3.832	0.960	3.042	-0.023	-0.941	-1.117	0.003
4	B	6	MET	0	-0.021	0.004	6.099	-0.095	-0.095	0.000	0.000	0.000	0.000
5	B	7	ALA	0	0.002	0.007	8.483	-0.265	-0.265	0.000	0.000	0.000	0.000
6	B	8	PHE	0	-0.012	-0.017	11.424	0.117	0.117	0.000	0.000	0.000	0.000
7	B	9	PRO	0	0.001	-0.010	13.412	-0.004	-0.004	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.007	-0.028	16.400	-0.033	-0.033	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.031	0.028	19.419	-0.023	-0.023	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.835	0.911	20.034	-0.083	-0.083	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.021	0.018	20.952	-0.014	-0.014	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.826	-0.895	22.083	0.144	0.144	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.051	-0.017	25.312	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.054	-0.022	27.069	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.028	0.007	25.632	-0.013	-0.013	0.000	0.000	0.000	0.000
16	B	18	VAL	0	0.000	0.004	28.968	0.005	0.005	0.000	0.000	0.000	0.000
17	B	19	GLN	0	0.000	-0.006	31.864	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.013	-0.016	34.338	0.001	0.001	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.012	0.013	36.456	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.048	-0.009	39.383	0.000	0.000	0.000	0.000	0.000	0.000
21	B	23	GLY	0	0.006	0.006	41.780	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.010	-0.018	41.835	0.002	0.002	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.022	0.010	36.722	0.001	0.001	0.000	0.000	0.000	0.000
24	B	26	THR	0	0.020	-0.004	35.246	0.001	0.001	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.051	-0.021	31.762	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.031	-0.031	28.537	0.014	0.014	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.012	0.005	30.632	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.032	-0.011	26.155	0.007	0.007	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.011	-0.015	29.555	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.018	0.011	27.352	0.006	0.006	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.732	-0.826	31.587	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.777	-0.871	34.588	0.000	0.000	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.019	-0.010	34.824	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.004	-0.002	33.506	0.002	0.002	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.015	-0.017	30.404	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.032	0.010	31.162	0.004	0.004	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.020	0.010	29.819	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.841	0.904	32.471	0.059	0.059	0.000	0.000	0.000	0.000
39	B	41	HIS	0	-0.017	-0.022	31.623	0.006	0.006	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.031	0.017	35.717	0.002	0.002	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.047	-0.026	37.335	0.004	0.004	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.078	-0.029	39.375	0.001	0.001	0.000	0.000	0.000	0.000
43	B	45	THR	0	-0.012	-0.028	40.659	0.001	0.001	0.000	0.000	0.000	0.000
44	B	46	SER	0	-0.012	-0.044	40.910	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.871	-0.923	41.958	-0.031	-0.031	0.000	0.000	0.000	0.000
46	B	48	ASP	-1	-0.820	-0.880	43.028	-0.029	-0.029	0.000	0.000	0.000	0.000
47	B	49	MET	0	-0.065	-0.033	37.402	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.001	0.014	39.972	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	51	ASN	0	-0.039	-0.028	41.776	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.024	0.037	39.695	0.002	0.002	0.000	0.000	0.000	0.000
51	B	53	ASN	0	0.045	0.021	42.637	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	54	TYR	0	0.029	-0.029	37.126	0.004	0.004	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.934	-0.959	42.501	-0.033	-0.033	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.829	-0.887	44.787	-0.023	-0.023	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.008	-0.023	43.392	0.002	0.002	0.000	0.000	0.000	0.000
56	B	58	LEU	0	-0.019	-0.018	41.737	0.002	0.002	0.000	0.000	0.000	0.000
57	B	59	ILE	0	-0.003	0.013	45.279	0.002	0.002	0.000	0.000	0.000	0.000
58	B	60	ARG	1	0.800	0.885	48.731	0.024	0.024	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.833	0.939	44.220	0.023	0.023	0.000	0.000	0.000	0.000
60	B	62	SER	0	0.079	0.032	47.551	0.000	0.000	0.000	0.000	0.000	0.000
61	B	63	ASN	0	0.001	-0.011	45.689	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	64	HIS	0	0.009	0.010	45.838	0.001	0.001	0.000	0.000	0.000	0.000
63	B	65	ASN	0	-0.059	-0.028	45.950	0.001	0.001	0.000	0.000	0.000	0.000
64	B	66	PHE	0	0.046	0.027	40.516	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	67	LEU	0	-0.012	-0.002	40.920	0.002	0.002	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.045	0.016	36.584	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.054	-0.028	37.305	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	70	ALA	0	0.058	0.036	34.920	0.000	0.000	0.000	0.000	0.000	0.000
69	B	71	GLY	0	0.032	0.018	35.321	0.004	0.004	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.022	-0.025	36.160	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	73	VAL	0	0.018	0.025	38.495	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	74	GLN	0	-0.018	-0.009	39.868	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.001	0.014	36.830	0.000	0.000	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.869	0.916	41.407	-0.014	-0.014	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.009	0.014	40.987	0.000	0.000	0.000	0.000	0.000	0.000
76	B	78	ILE	0	-0.034	-0.022	43.516	0.000	0.000	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.018	-0.018	44.049	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	80	HIS	0	-0.015	-0.004	41.452	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	81	SER	0	0.018	0.009	39.943	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	82	MET	0	-0.005	0.010	37.659	0.000	0.000	0.000	0.000	0.000	0.000
81	B	83	GLN	0	-0.003	0.021	33.231	0.006	0.006	0.000	0.000	0.000	0.000
82	B	84	ASN	0	0.018	0.012	33.122	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	85	CYS	0	-0.008	0.000	31.927	0.004	0.004	0.000	0.000	0.000	0.000
84	B	86	VAL	0	-0.009	0.001	30.104	0.000	0.000	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.015	-0.007	33.375	0.001	0.001	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.885	0.931	34.631	0.035	0.035	0.000	0.000	0.000	0.000
87	B	89	LEU	0	0.000	-0.006	36.760	0.001	0.001	0.000	0.000	0.000	0.000
88	B	90	LYS	1	0.817	0.908	38.279	0.009	0.009	0.000	0.000	0.000	0.000
89	B	91	VAL	0	-0.009	-0.011	38.244	0.000	0.000	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.831	-0.923	41.159	0.012	0.012	0.000	0.000	0.000	0.000
91	B	93	THR	0	-0.032	-0.015	40.354	0.002	0.002	0.000	0.000	0.000	0.000
92	B	94	ALA	0	0.007	0.001	37.212	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	95	ASN	0	-0.004	-0.004	30.968	0.009	0.009	0.000	0.000	0.000	0.000
94	B	96	PRO	0	-0.008	0.002	33.818	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	97	LYS	1	0.893	0.946	29.542	-0.067	-0.067	0.000	0.000	0.000	0.000
96	B	98	THR	0	0.030	0.012	29.024	0.001	0.001	0.000	0.000	0.000	0.000
97	B	99	PRO	0	-0.052	-0.014	24.906	0.002	0.002	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.879	0.923	24.955	-0.023	-0.023	0.000	0.000	0.000	0.000
99	B	101	TYR	0	-0.064	-0.050	24.337	0.000	0.000	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.883	0.923	20.601	0.073	0.073	0.000	0.000	0.000	0.000
101	B	103	PHE	0	-0.008	-0.009	24.063	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	104	VAL	0	0.000	-0.002	20.247	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	105	ARG	1	0.802	0.880	22.666	0.131	0.131	0.000	0.000	0.000	0.000
104	B	106	ILE	0	-0.030	-0.005	16.474	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	107	GLN	0	0.014	-0.010	18.116	0.017	0.017	0.000	0.000	0.000	0.000
106	B	108	PRO	0	-0.005	-0.024	17.111	-0.022	-0.022	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.051	0.036	13.742	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	110	GLN	0	0.022	0.024	12.034	-0.070	-0.070	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.026	-0.025	8.183	0.065	0.065	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.018	-0.008	11.465	0.052	0.052	0.000	0.000	0.000	0.000
111	B	113	SER	0	0.007	0.009	12.351	0.024	0.024	0.000	0.000	0.000	0.000
112	B	114	VAL	0	0.015	0.010	14.342	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	115	LEU	0	-0.005	-0.001	17.518	0.027	0.027	0.000	0.000	0.000	0.000
114	B	116	ALA	0	0.025	0.019	20.231	-0.016	-0.016	0.000	0.000	0.000	0.000
115	B	117	CYS	0	-0.054	-0.010	22.103	0.025	0.025	0.000	0.000	0.000	0.000
116	B	118	TYR	0	0.035	-0.013	24.780	-0.010	-0.010	0.000	0.000	0.000	0.000
117	B	119	ASN	0	-0.023	0.004	29.042	0.004	0.004	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.012	0.005	30.491	0.004	0.004	0.000	0.000	0.000	0.000
119	B	121	SER	0	-0.064	-0.035	29.365	0.009	0.009	0.000	0.000	0.000	0.000
120	B	122	PRO	0	0.001	-0.025	24.096	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	123	SER	0	-0.049	-0.011	24.170	0.008	0.008	0.000	0.000	0.000	0.000
122	B	124	GLY	0	0.021	0.005	20.241	0.021	0.021	0.000	0.000	0.000	0.000
123	B	125	VAL	0	-0.018	-0.008	15.463	-0.025	-0.025	0.000	0.000	0.000	0.000
124	B	126	TYR	0	-0.002	0.003	13.631	0.030	0.030	0.000	0.000	0.000	0.000
125	B	127	GLN	0	0.004	-0.002	8.044	0.104	0.104	0.000	0.000	0.000	0.000
126	B	128	CYS	0	-0.066	-0.025	11.281	-0.051	-0.051	0.000	0.000	0.000	0.000
127	B	129	ALA	0	0.077	0.023	10.580	-0.017	-0.017	0.000	0.000	0.000	0.000
128	B	130	MET	0	-0.035	0.004	12.541	0.038	0.038	0.000	0.000	0.000	0.000
129	B	131	ARG	1	0.740	0.833	12.575	0.473	0.473	0.000	0.000	0.000	0.000
130	B	132	PRO	0	0.056	0.024	16.081	0.032	0.032	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.047	0.005	19.119	0.019	0.019	0.000	0.000	0.000	0.000
132	B	134	PHE	0	-0.032	-0.036	20.595	0.023	0.023	0.000	0.000	0.000	0.000
133	B	135	THR	0	-0.030	-0.008	20.447	0.021	0.021	0.000	0.000	0.000	0.000
134	B	136	ILE	0	0.042	0.017	17.131	-0.029	-0.029	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.916	0.946	13.262	0.529	0.529	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.032	0.011	16.533	-0.017	-0.017	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.030	-0.004	18.338	0.002	0.002	0.000	0.000	0.000	0.000
138	B	140	PHE	0	0.061	0.012	20.282	0.020	0.020	0.000	0.000	0.000	0.000
139	B	141	LEU	0	0.006	0.046	23.426	0.015	0.015	0.000	0.000	0.000	0.000
140	B	142	ASN	0	0.041	0.015	26.405	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	143	GLY	0	0.065	0.034	29.757	0.008	0.008	0.000	0.000	0.000	0.000
142	B	144	SER	0	0.007	0.001	25.160	0.004	0.004	0.000	0.000	0.000	0.000
143	B	145	CYS	0	-0.021	-0.002	26.351	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	146	GLY	0	0.063	0.018	27.637	0.009	0.009	0.000	0.000	0.000	0.000
145	B	147	SER	0	-0.054	-0.017	22.930	0.010	0.010	0.000	0.000	0.000	0.000
146	B	148	VAL	0	0.004	0.006	22.122	-0.015	-0.015	0.000	0.000	0.000	0.000
147	B	149	GLY	0	-0.007	-0.008	18.640	0.007	0.007	0.000	0.000	0.000	0.000
148	B	150	PHE	0	-0.040	-0.037	17.015	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	151	ASN	0	0.054	0.025	13.413	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	152	ILE	0	-0.051	-0.027	14.756	0.015	0.015	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.844	-0.917	14.944	-0.072	-0.072	0.000	0.000	0.000	0.000
152	B	154	TYR	0	0.037	0.022	16.561	0.011	0.011	0.000	0.000	0.000	0.000
153	B	155	ASP	-1	-0.840	-0.927	18.532	0.041	0.041	0.000	0.000	0.000	0.000
154	B	156	CYS	0	0.003	0.024	20.918	0.005	0.005	0.000	0.000	0.000	0.000
155	B	157	VAL	0	-0.026	-0.008	19.786	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	158	SER	0	-0.024	-0.016	18.958	-0.006	-0.006	0.000	0.000	0.000	0.000
157	B	159	PHE	0	0.042	0.017	19.720	-0.008	-0.008	0.000	0.000	0.000	0.000
158	B	160	CYS	0	0.023	0.004	18.391	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	161	TYR	0	0.011	0.025	20.135	-0.017	-0.017	0.000	0.000	0.000	0.000
160	B	162	MET	0	0.028	0.030	22.018	0.016	0.016	0.000	0.000	0.000	0.000
161	B	163	HIS	0	0.014	0.010	23.654	-0.015	-0.015	0.000	0.000	0.000	0.000
162	B	164	HIS	1	0.780	0.885	25.105	0.080	0.080	0.000	0.000	0.000	0.000
163	B	165	MET	0	0.021	0.019	27.343	0.011	0.011	0.000	0.000	0.000	0.000
164	B	166	GLU	-1	-0.882	-0.938	25.898	-0.085	-0.085	0.000	0.000	0.000	0.000
165	B	167	LEU	0	0.004	0.009	26.272	0.006	0.006	0.000	0.000	0.000	0.000
166	B	168	PRO	0	0.003	-0.015	27.241	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	169	THR	0	-0.033	-0.017	24.443	0.001	0.001	0.000	0.000	0.000	0.000
168	B	170	GLY	0	0.006	0.011	23.686	-0.014	-0.014	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.055	-0.015	20.716	-0.008	-0.008	0.000	0.000	0.000	0.000
170	B	172	HIS	0	-0.031	-0.009	20.685	0.029	0.029	0.000	0.000	0.000	0.000
171	B	173	ALA	0	0.047	0.018	22.500	-0.019	-0.019	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.017	-0.008	24.569	0.016	0.016	0.000	0.000	0.000	0.000
173	B	175	THR	0	-0.039	-0.021	25.404	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.742	-0.858	24.481	-0.100	-0.100	0.000	0.000	0.000	0.000
175	B	177	LEU	0	-0.013	-0.012	24.217	0.008	0.008	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.900	-0.913	27.451	-0.060	-0.060	0.000	0.000	0.000	0.000
177	B	179	GLY	0	-0.013	-0.006	29.335	0.003	0.003	0.000	0.000	0.000	0.000
178	B	180	ASN	0	-0.039	-0.036	28.465	0.003	0.003	0.000	0.000	0.000	0.000
179	B	181	PHE	0	0.051	0.001	27.412	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	182	TYR	0	-0.062	-0.002	21.832	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	183	GLY	0	0.060	0.024	24.986	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	184	PRO	0	-0.082	-0.033	26.478	0.009	0.009	0.000	0.000	0.000	0.000
183	B	185	PHE	0	-0.004	-0.001	25.035	0.004	0.004	0.000	0.000	0.000	0.000
184	B	186	VAL	0	0.003	0.001	30.543	0.004	0.004	0.000	0.000	0.000	0.000
185	B	187	ASP	-1	-0.747	-0.818	32.889	-0.060	-0.060	0.000	0.000	0.000	0.000
186	B	188	ARG	1	0.871	0.934	34.052	0.059	0.059	0.000	0.000	0.000	0.000
187	B	189	GLN	0	-0.026	-0.004	34.636	-0.008	-0.008	0.000	0.000	0.000	0.000
188	B	190	THR	0	-0.006	-0.007	35.851	0.001	0.001	0.000	0.000	0.000	0.000
189	B	191	ALA	0	0.006	0.005	35.209	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	192	GLN	0	0.007	0.003	31.246	-0.005	-0.005	0.000	0.000	0.000	0.000
191	B	193	ALA	0	0.020	0.005	29.978	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	194	ALA	0	0.018	0.013	24.642	0.000	0.000	0.000	0.000	0.000	0.000
193	B	195	GLY	0	0.005	0.004	26.101	0.003	0.003	0.000	0.000	0.000	0.000
194	B	196	THR	0	0.006	-0.011	23.649	-0.006	-0.006	0.000	0.000	0.000	0.000
195	B	197	ASP	-1	-0.834	-0.910	17.961	-0.351	-0.351	0.000	0.000	0.000	0.000
196	B	198	THR	0	-0.045	-0.027	19.363	0.001	0.001	0.000	0.000	0.000	0.000
197	B	199	THR	0	-0.013	-0.006	13.639	-0.026	-0.026	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.036	-0.022	12.048	0.043	0.043	0.000	0.000	0.000	0.000
199	B	201	THR	0	0.027	-0.015	12.146	-0.098	-0.098	0.000	0.000	0.000	0.000
200	B	202	VAL	0	0.017	0.008	12.083	-0.032	-0.032	0.000	0.000	0.000	0.000
201	B	203	ASN	0	0.008	-0.002	8.297	0.026	0.026	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.007	0.027	7.590	-0.199	-0.199	0.000	0.000	0.000	0.000
203	B	205	LEU	0	0.002	0.002	8.999	-0.019	-0.019	0.000	0.000	0.000	0.000
204	B	206	ALA	0	0.023	0.015	6.960	0.069	0.069	0.000	0.000	0.000	0.000
205	B	207	TRP	0	-0.007	-0.008	3.147	-0.170	0.712	0.047	-0.168	-0.760	0.001
206	B	208	LEU	0	0.018	0.002	5.719	0.304	0.304	0.000	0.000	0.000	0.000
207	B	209	TYR	0	-0.036	-0.045	8.641	0.081	0.081	0.000	0.000	0.000	0.000
208	B	210	ALA	0	0.031	0.020	3.915	-0.531	0.059	0.033	-0.181	-0.443	0.001
209	B	211	ALA	0	-0.004	0.006	5.798	0.054	0.054	0.000	0.000	0.000	0.000
210	B	212	VAL	0	0.009	0.006	6.687	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	213	ILE	0	-0.047	-0.023	6.825	0.024	0.024	0.000	0.000	0.000	0.000
212	B	214	ASN	0	-0.076	-0.049	3.708	-0.429	0.011	0.004	-0.069	-0.375	0.000
213	B	215	GLY	0	-0.009	0.007	7.308	0.035	0.035	0.000	0.000	0.000	0.000
214	B	216	ASP	-1	-0.903	-0.956	8.175	-0.655	-0.655	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.926	0.951	9.976	0.112	0.112	0.000	0.000	0.000	0.000
216	B	218	TRP	0	-0.007	-0.008	11.977	0.069	0.069	0.000	0.000	0.000	0.000
217	B	219	PHE	0	0.009	0.002	10.272	0.022	0.022	0.000	0.000	0.000	0.000
218	B	220	LEU	0	0.001	0.022	14.458	0.010	0.010	0.000	0.000	0.000	0.000
219	B	221	ASN	0	-0.004	-0.017	17.154	0.025	0.025	0.000	0.000	0.000	0.000
220	B	222	ARG	1	0.939	0.969	20.915	0.114	0.114	0.000	0.000	0.000	0.000
221	B	223	PHE	0	-0.045	-0.019	23.430	0.017	0.017	0.000	0.000	0.000	0.000
222	B	224	THR	0	0.030	0.012	22.934	-0.007	-0.007	0.000	0.000	0.000	0.000
223	B	225	THR	0	-0.024	-0.003	21.898	0.011	0.011	0.000	0.000	0.000	0.000
224	B	226	THR	0	0.028	0.001	24.615	0.002	0.002	0.000	0.000	0.000	0.000
225	B	227	LEU	0	0.081	0.039	21.128	-0.008	-0.008	0.000	0.000	0.000	0.000
226	B	228	ASN	0	-0.013	-0.015	23.989	-0.010	-0.010	0.000	0.000	0.000	0.000
227	B	229	ASP	-1	-0.864	-0.920	26.302	-0.177	-0.177	0.000	0.000	0.000	0.000
228	B	230	PHE	0	0.047	0.013	17.449	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	231	ASN	0	0.038	0.009	21.990	-0.026	-0.026	0.000	0.000	0.000	0.000
230	B	232	LEU	0	-0.011	0.017	23.800	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	233	VAL	0	-0.019	-0.011	22.529	0.002	0.002	0.000	0.000	0.000	0.000
232	B	234	ALA	0	0.038	0.011	20.252	-0.007	-0.007	0.000	0.000	0.000	0.000
233	B	235	MET	0	0.028	0.003	21.616	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	236	LYS	1	0.857	0.951	24.294	0.204	0.204	0.000	0.000	0.000	0.000
235	B	237	TYR	0	-0.019	-0.026	20.578	0.022	0.022	0.000	0.000	0.000	0.000
236	B	238	ASN	0	-0.029	0.003	20.796	-0.014	-0.014	0.000	0.000	0.000	0.000
237	B	239	TYR	0	-0.020	-0.027	14.369	-0.055	-0.055	0.000	0.000	0.000	0.000
238	B	240	GLU	-1	-0.847	-0.901	17.385	-0.280	-0.280	0.000	0.000	0.000	0.000
239	B	241	PRO	0	-0.045	-0.016	18.831	-0.011	-0.011	0.000	0.000	0.000	0.000
240	B	242	LEU	0	-0.008	-0.002	15.830	-0.016	-0.016	0.000	0.000	0.000	0.000
241	B	243	THR	0	0.008	-0.024	19.375	0.030	0.030	0.000	0.000	0.000	0.000
242	B	244	GLN	0	-0.006	-0.028	20.149	-0.015	-0.015	0.000	0.000	0.000	0.000
243	B	245	ASP	-1	-0.846	-0.923	20.238	-0.208	-0.208	0.000	0.000	0.000	0.000
244	B	246	HIS	0	-0.016	-0.004	16.016	-0.013	-0.013	0.000	0.000	0.000	0.000
245	B	247	VAL	0	-0.023	-0.008	15.855	-0.034	-0.034	0.000	0.000	0.000	0.000
246	B	248	ASP	-1	-0.846	-0.923	17.215	-0.206	-0.206	0.000	0.000	0.000	0.000
247	B	249	ILE	0	-0.067	-0.029	12.780	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	250	LEU	0	-0.037	-0.019	10.935	-0.039	-0.039	0.000	0.000	0.000	0.000
249	B	251	GLY	0	0.047	0.033	13.420	0.008	0.008	0.000	0.000	0.000	0.000
250	B	252	PRO	0	-0.020	-0.028	12.405	0.019	0.019	0.000	0.000	0.000	0.000
251	B	253	LEU	0	0.039	0.027	7.567	0.017	0.017	0.000	0.000	0.000	0.000
252	B	254	SER	0	-0.011	0.017	11.439	0.036	0.036	0.000	0.000	0.000	0.000
253	B	255	ALA	0	-0.014	-0.006	14.786	0.025	0.025	0.000	0.000	0.000	0.000
254	B	256	GLN	0	-0.012	-0.001	9.291	-0.022	-0.022	0.000	0.000	0.000	0.000
255	B	257	THR	0	-0.059	-0.046	11.336	0.027	0.027	0.000	0.000	0.000	0.000
256	B	258	GLY	0	-0.025	-0.003	14.163	0.018	0.018	0.000	0.000	0.000	0.000
257	B	259	ILE	0	-0.027	-0.002	15.136	0.005	0.005	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.018	0.021	16.130	-0.018	-0.018	0.000	0.000	0.000	0.000
259	B	261	VAL	0	0.041	0.020	15.479	-0.012	-0.012	0.000	0.000	0.000	0.000
260	B	262	LEU	0	0.008	0.002	17.364	-0.016	-0.016	0.000	0.000	0.000	0.000
261	B	263	ASP	-1	-0.849	-0.930	19.399	-0.210	-0.210	0.000	0.000	0.000	0.000
262	B	264	MET	0	0.066	0.037	11.802	-0.012	-0.012	0.000	0.000	0.000	0.000
263	B	265	CYS	0	-0.096	-0.062	16.429	-0.030	-0.030	0.000	0.000	0.000	0.000
264	B	266	ALA	0	-0.027	-0.007	18.005	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	267	SER	0	0.012	0.004	16.234	0.011	0.011	0.000	0.000	0.000	0.000
266	B	268	LEU	0	-0.026	-0.010	13.707	-0.014	-0.014	0.000	0.000	0.000	0.000
267	B	269	LYS	1	0.883	0.938	16.446	0.194	0.194	0.000	0.000	0.000	0.000
268	B	270	GLU	-1	-0.882	-0.929	19.893	-0.205	-0.205	0.000	0.000	0.000	0.000
269	B	271	LEU	0	-0.042	-0.027	13.670	0.004	0.004	0.000	0.000	0.000	0.000
270	B	272	LEU	0	-0.064	-0.010	16.676	-0.007	-0.007	0.000	0.000	0.000	0.000
271	B	273	GLN	0	-0.072	-0.038	19.259	0.013	0.013	0.000	0.000	0.000	0.000
272	B	274	ASN	0	-0.001	-0.008	21.772	0.003	0.003	0.000	0.000	0.000	0.000
273	B	275	GLY	0	0.051	0.049	19.004	0.015	0.015	0.000	0.000	0.000	0.000
274	B	276	MET	0	-0.048	-0.029	11.293	0.016	0.016	0.000	0.000	0.000	0.000
275	B	277	ASN	0	-0.005	-0.004	17.033	0.014	0.014	0.000	0.000	0.000	0.000
276	B	278	GLY	0	-0.007	0.014	18.366	0.023	0.023	0.000	0.000	0.000	0.000
277	B	279	ARG	1	0.886	0.933	14.605	0.296	0.296	0.000	0.000	0.000	0.000
278	B	280	THR	0	-0.012	-0.006	9.778	0.020	0.020	0.000	0.000	0.000	0.000
279	B	281	ILE	0	0.021	0.026	7.541	0.092	0.092	0.000	0.000	0.000	0.000
280	B	282	LEU	0	-0.015	-0.007	2.622	-1.771	-0.333	0.429	-0.433	-1.435	0.001
281	B	283	GLY	0	-0.024	0.002	4.201	-1.118	-1.016	-0.001	-0.024	-0.077	0.000
282	B	284	SER	0	-0.059	-0.029	6.678	0.213	0.213	0.000	0.000	0.000	0.000
283	B	285	ALA	0	0.025	-0.004	8.780	0.086	0.086	0.000	0.000	0.000	0.000
284	B	286	LEU	0	-0.019	-0.015	10.932	0.096	0.096	0.000	0.000	0.000	0.000
285	B	287	LEU	0	0.014	0.015	9.577	-0.184	-0.184	0.000	0.000	0.000	0.000
286	B	288	GLU	-1	-0.811	-0.903	4.871	-1.351	-1.351	0.000	0.000	0.000	0.000
287	B	289	ASP	-1	-0.727	-0.819	7.854	-0.684	-0.684	0.000	0.000	0.000	0.000
288	B	290	GLU	-1	-0.804	-0.890	7.783	-0.428	-0.428	0.000	0.000	0.000	0.000
289	B	291	PHE	0	-0.003	-0.009	2.797	-4.307	-1.975	3.932	-1.296	-4.968	-0.015
290	B	292	THR	0	-0.016	-0.010	5.174	0.189	0.229	-0.001	-0.002	-0.036	0.000
291	B	293	PRO	0	0.062	0.004	6.386	-0.303	-0.303	0.000	0.000	0.000	0.000
292	B	294	PHE	0	0.020	0.005	7.407	-0.049	-0.049	0.000	0.000	0.000	0.000
293	B	295	ASP	-1	-0.757	-0.834	4.948	-0.728	-0.728	0.000	0.000	0.000	0.000
294	B	296	VAL	0	-0.019	-0.004	2.539	-1.676	-0.452	0.374	-0.456	-1.142	0.000
295	B	297	VAL	0	-0.005	-0.011	3.626	-0.113	0.068	-0.001	0.026	-0.206	0.000
296	B	298	ARG	1	0.881	0.941	6.283	0.353	0.353	0.000	0.000	0.000	0.000
297	B	299	GLN	0	-0.085	-0.045	2.173	-4.610	-6.708	11.393	-2.758	-6.537	0.019
298	B	300	CYS	0	-0.094	-0.042	2.367	-0.762	-0.724	3.513	-1.017	-2.534	-0.008
299	B	301	SER	-1	-0.916	-0.936	4.585	0.064	0.141	0.000	-0.036	-0.041	0.000
300	B	401	HOH	0	-0.021	-0.025	6.463	0.144	0.144	0.000	0.000	0.000	0.000
301	B	404	HOH	0	0.022	0.000	24.163	0.004	0.004	0.000	0.000	0.000	0.000
302	B	405	HOH	0	0.027	0.020	31.784	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	406	HOH	0	-0.032	-0.034	31.021	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	408	HOH	0	-0.026	-0.032	23.231	0.005	0.005	0.000	0.000	0.000	0.000
305	B	409	HOH	0	-0.013	-0.034	6.413	-0.124	-0.124	0.000	0.000	0.000	0.000
306	B	410	HOH	0	0.024	0.011	25.233	0.001	0.001	0.000	0.000	0.000	0.000
307	B	412	HOH	0	0.033	0.022	28.323	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	413	HOH	0	-0.052	-0.051	34.110	0.001	0.001	0.000	0.000	0.000	0.000
309	B	414	HOH	0	-0.013	-0.011	33.093	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	415	HOH	0	-0.029	-0.036	33.742	0.000	0.000	0.000	0.000	0.000	0.000
311	B	416	HOH	0	-0.009	-0.007	10.511	0.017	0.017	0.000	0.000	0.000	0.000
312	B	417	HOH	0	-0.019	-0.026	36.786	0.002	0.002	0.000	0.000	0.000	0.000
313	B	419	HOH	0	-0.006	-0.002	30.583	0.003	0.003	0.000	0.000	0.000	0.000
314	B	420	HOH	0	0.004	0.001	18.123	-0.002	-0.002	0.000	0.000	0.000	0.000
315	B	424	HOH	0	-0.063	-0.050	11.387	0.028	0.028	0.000	0.000	0.000	0.000
316	B	425	HOH	0	-0.019	-0.017	36.733	0.002	0.002	0.000	0.000	0.000	0.000
317	B	427	HOH	0	0.009	0.001	37.953	0.000	0.000	0.000	0.000	0.000	0.000
318	B	429	HOH	0	-0.009	-0.008	5.922	0.167	0.167	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:PHE)