FMO DATABASE

FMODB ID: LJQJ9

Calculation Name: 7VK6-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK6

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:

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	334
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4249496.334462
FMO2-HF: Nuclear repulsion	4127114.814967
FMO2-HF: Total energy	-122381.519494
FMO2-MP2: Total energy	-122724.948273

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.
-20.183	-9.788	15.603	-6.738	-19.259	0.015

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 : 0.023 / q_NPA : 0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	5	LYS	1	0.866	0.929	3.805	0.197	2.495	-0.029	-1.044	-1.226	0.006
4	B	6	MET	0	-0.019	-0.008	5.868	-0.013	-0.013	0.000	0.000	0.000	0.000
5	B	7	ALA	0	0.008	0.011	8.466	-0.256	-0.256	0.000	0.000	0.000	0.000
6	B	8	PHE	0	-0.006	-0.014	11.818	0.141	0.141	0.000	0.000	0.000	0.000
7	B	9	PRO	0	-0.004	-0.015	14.128	-0.018	-0.018	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.021	-0.019	16.799	-0.034	-0.034	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.023	0.021	19.861	-0.034	-0.034	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.888	0.925	20.936	-0.212	-0.212	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.022	0.009	21.407	-0.021	-0.021	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.792	-0.858	21.952	0.238	0.238	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.059	-0.033	25.734	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.016	-0.008	27.528	-0.012	-0.012	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.021	0.003	26.290	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.011	0.001	29.379	0.003	0.003	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.040	-0.032	32.215	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.004	0.001	34.710	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.013	-0.017	36.775	0.000	0.000	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.054	-0.013	39.597	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	23	GLY	0	0.011	0.010	41.952	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	24	THR	0	0.001	-0.007	42.467	0.002	0.002	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.036	0.003	37.006	0.001	0.001	0.000	0.000	0.000	0.000
24	B	26	THR	0	0.030	0.012	35.177	0.000	0.000	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.042	-0.003	31.748	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.032	-0.027	28.746	0.014	0.014	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.013	0.006	30.834	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.012	-0.016	26.788	0.009	0.009	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.026	0.003	30.159	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.010	0.007	27.978	0.009	0.009	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.700	-0.800	32.256	0.036	0.036	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.809	-0.889	35.311	0.033	0.033	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.010	-0.004	35.361	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.002	-0.007	34.008	0.005	0.005	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.014	-0.016	30.991	-0.009	-0.009	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.032	0.019	31.603	0.007	0.007	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.027	0.014	30.045	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.836	0.895	32.757	0.021	0.021	0.000	0.000	0.000	0.000
39	B	41	HIS	0	-0.006	-0.004	31.457	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.014	0.005	35.993	0.001	0.001	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.038	-0.021	37.575	0.002	0.002	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.084	-0.029	39.494	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	45	THR	0	-0.011	-0.030	40.663	0.002	0.002	0.000	0.000	0.000	0.000
44	B	46	SER	0	-0.037	-0.062	40.980	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.867	-0.908	42.050	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	48	ASP	-1	-0.832	-0.891	42.981	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	49	MET	0	-0.030	-0.021	36.033	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.011	0.022	39.828	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	51	ASN	0	-0.039	-0.028	41.828	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.006	0.035	39.867	0.001	0.001	0.000	0.000	0.000	0.000
51	B	53	ASN	0	-0.004	-0.020	42.830	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	54	TYR	0	0.042	-0.015	37.260	0.003	0.003	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.864	-0.925	42.804	-0.012	-0.012	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.846	-0.896	45.179	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.021	-0.026	43.560	0.002	0.002	0.000	0.000	0.000	0.000
56	B	58	LEU	0	-0.041	-0.035	42.048	0.002	0.002	0.000	0.000	0.000	0.000
57	B	59	ILE	0	-0.016	0.002	45.349	0.002	0.002	0.000	0.000	0.000	0.000
58	B	60	ARG	1	0.802	0.889	48.933	0.003	0.003	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.879	0.966	44.462	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	62	SER	0	0.028	0.000	47.899	0.000	0.000	0.000	0.000	0.000	0.000
61	B	63	ASN	0	0.019	-0.012	46.177	0.000	0.000	0.000	0.000	0.000	0.000
62	B	64	HIS	0	0.002	0.000	46.044	0.003	0.003	0.000	0.000	0.000	0.000
63	B	65	ASN	0	-0.018	0.007	46.251	0.000	0.000	0.000	0.000	0.000	0.000
64	B	66	PHE	0	0.012	0.010	40.562	0.000	0.000	0.000	0.000	0.000	0.000
65	B	67	LEU	0	-0.020	-0.006	41.959	0.001	0.001	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.056	0.023	37.100	0.001	0.001	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.054	-0.030	37.702	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	70	ALA	0	0.043	0.024	35.278	0.003	0.003	0.000	0.000	0.000	0.000
69	B	71	GLY	0	0.025	0.015	35.354	0.003	0.003	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.011	-0.019	36.044	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	73	VAL	0	0.016	0.025	39.028	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	74	GLN	0	0.021	0.012	39.985	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.009	-0.001	37.595	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.898	0.942	41.839	-0.042	-0.042	0.000	0.000	0.000	0.000
75	B	77	VAL	0	-0.003	0.009	41.578	0.000	0.000	0.000	0.000	0.000	0.000
76	B	78	ILE	0	-0.018	-0.014	44.175	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.009	-0.006	44.478	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	80	HIS	0	-0.021	-0.005	42.011	0.001	0.001	0.000	0.000	0.000	0.000
79	B	81	SER	0	0.013	0.006	40.472	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	82	MET	0	0.002	0.010	38.298	0.001	0.001	0.000	0.000	0.000	0.000
81	B	83	GLN	0	-0.004	-0.003	34.051	0.003	0.003	0.000	0.000	0.000	0.000
82	B	84	ASN	0	-0.011	-0.004	34.077	0.003	0.003	0.000	0.000	0.000	0.000
83	B	85	CYS	0	0.026	0.011	32.811	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	86	VAL	0	0.003	0.017	30.712	0.002	0.002	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.031	-0.015	33.909	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.848	0.923	35.051	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	89	LEU	0	0.001	-0.001	37.386	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	90	LYS	1	0.860	0.930	38.756	-0.021	-0.021	0.000	0.000	0.000	0.000
89	B	91	VAL	0	-0.021	-0.017	38.870	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.840	-0.931	41.777	0.039	0.039	0.000	0.000	0.000	0.000
91	B	93	THR	0	-0.048	-0.017	40.324	0.001	0.001	0.000	0.000	0.000	0.000
92	B	94	ALA	0	0.028	0.000	37.858	0.000	0.000	0.000	0.000	0.000	0.000
93	B	95	ASN	0	-0.019	-0.016	31.380	0.008	0.008	0.000	0.000	0.000	0.000
94	B	96	PRO	0	0.008	0.006	34.683	0.000	0.000	0.000	0.000	0.000	0.000
95	B	97	LYS	1	0.811	0.917	30.443	-0.103	-0.103	0.000	0.000	0.000	0.000
96	B	98	THR	0	0.010	0.008	29.683	0.006	0.006	0.000	0.000	0.000	0.000
97	B	99	PRO	0	-0.033	-0.008	25.574	0.000	0.000	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.908	0.935	25.836	-0.080	-0.080	0.000	0.000	0.000	0.000
99	B	101	TYR	0	-0.078	-0.045	24.963	0.005	0.005	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.974	0.982	21.412	-0.005	-0.005	0.000	0.000	0.000	0.000
101	B	103	PHE	0	0.009	0.007	24.507	0.004	0.004	0.000	0.000	0.000	0.000
102	B	104	VAL	0	0.009	0.002	20.452	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	105	ARG	1	0.798	0.873	23.157	0.078	0.078	0.000	0.000	0.000	0.000
104	B	106	ILE	0	-0.015	0.008	17.250	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	107	GLN	0	0.040	0.028	18.645	0.020	0.020	0.000	0.000	0.000	0.000
106	B	108	PRO	0	-0.012	-0.024	17.694	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.047	0.028	14.023	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	110	GLN	0	0.008	0.012	12.497	-0.050	-0.050	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.030	-0.026	8.738	0.038	0.038	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.022	-0.006	12.058	0.038	0.038	0.000	0.000	0.000	0.000
111	B	113	SER	0	0.027	0.020	12.854	0.037	0.037	0.000	0.000	0.000	0.000
112	B	114	VAL	0	0.007	0.010	14.774	-0.022	-0.022	0.000	0.000	0.000	0.000
113	B	115	LEU	0	-0.004	-0.001	17.764	0.038	0.038	0.000	0.000	0.000	0.000
114	B	116	ALA	0	0.017	0.016	20.468	-0.025	-0.025	0.000	0.000	0.000	0.000
115	B	117	CYS	0	-0.063	-0.025	22.233	0.025	0.025	0.000	0.000	0.000	0.000
116	B	118	TYR	0	0.032	0.006	24.068	-0.019	-0.019	0.000	0.000	0.000	0.000
117	B	119	ASN	0	-0.032	-0.016	29.074	0.003	0.003	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.045	0.028	30.720	0.001	0.001	0.000	0.000	0.000	0.000
119	B	121	SER	0	-0.008	0.010	28.776	0.006	0.006	0.000	0.000	0.000	0.000
120	B	122	PRO	0	-0.013	-0.023	24.204	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	123	SER	0	-0.023	0.000	24.018	0.006	0.006	0.000	0.000	0.000	0.000
122	B	124	GLY	0	0.047	0.021	19.927	0.022	0.022	0.000	0.000	0.000	0.000
123	B	125	VAL	0	-0.026	-0.008	15.713	-0.031	-0.031	0.000	0.000	0.000	0.000
124	B	126	TYR	0	-0.006	0.003	13.613	0.044	0.044	0.000	0.000	0.000	0.000
125	B	127	GLN	0	0.039	0.016	8.410	0.054	0.054	0.000	0.000	0.000	0.000
126	B	128	CYS	0	-0.054	-0.014	11.133	-0.066	-0.066	0.000	0.000	0.000	0.000
127	B	129	ALA	0	0.078	0.020	10.720	-0.008	-0.008	0.000	0.000	0.000	0.000
128	B	130	MET	0	-0.035	0.009	12.738	0.024	0.024	0.000	0.000	0.000	0.000
129	B	131	ARG	1	0.761	0.854	12.297	0.369	0.369	0.000	0.000	0.000	0.000
130	B	132	PRO	0	0.074	0.031	16.190	0.032	0.032	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.042	0.014	19.260	0.015	0.015	0.000	0.000	0.000	0.000
132	B	134	PHE	0	0.003	0.001	20.777	0.019	0.019	0.000	0.000	0.000	0.000
133	B	135	THR	0	-0.023	-0.002	20.459	0.020	0.020	0.000	0.000	0.000	0.000
134	B	136	ILE	0	0.030	0.011	16.985	-0.026	-0.026	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.903	0.941	14.752	0.329	0.329	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.040	0.017	15.933	-0.010	-0.010	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.039	-0.008	18.105	-0.008	-0.008	0.000	0.000	0.000	0.000
138	B	140	PHE	0	-0.053	-0.032	20.236	0.027	0.027	0.000	0.000	0.000	0.000
139	B	141	LEU	0	0.088	0.053	23.419	-0.008	-0.008	0.000	0.000	0.000	0.000
140	B	142	ASN	0	0.025	0.016	26.851	0.001	0.001	0.000	0.000	0.000	0.000
141	B	143	GLY	0	0.062	0.025	30.331	0.006	0.006	0.000	0.000	0.000	0.000
142	B	144	SER	0	-0.023	-0.020	25.225	0.004	0.004	0.000	0.000	0.000	0.000
143	B	145	CYS	0	-0.012	0.011	26.393	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	146	GLY	0	0.056	0.013	27.913	0.008	0.008	0.000	0.000	0.000	0.000
145	B	147	SER	0	-0.056	-0.022	23.086	0.012	0.012	0.000	0.000	0.000	0.000
146	B	148	VAL	0	0.015	0.013	22.699	-0.016	-0.016	0.000	0.000	0.000	0.000
147	B	149	GLY	0	-0.011	-0.013	19.111	0.015	0.015	0.000	0.000	0.000	0.000
148	B	150	PHE	0	-0.058	-0.051	17.603	-0.010	-0.010	0.000	0.000	0.000	0.000
149	B	151	ASN	0	0.027	-0.008	13.939	0.027	0.027	0.000	0.000	0.000	0.000
150	B	152	ILE	0	-0.082	-0.029	15.500	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.876	-0.927	15.778	0.028	0.028	0.000	0.000	0.000	0.000
152	B	154	TYR	0	-0.027	-0.021	18.077	0.038	0.038	0.000	0.000	0.000	0.000
153	B	155	ASP	-1	-0.885	-0.945	19.632	0.102	0.102	0.000	0.000	0.000	0.000
154	B	156	CYS	0	-0.022	0.001	21.550	-0.005	-0.005	0.000	0.000	0.000	0.000
155	B	157	VAL	0	-0.018	-0.003	20.450	0.007	0.007	0.000	0.000	0.000	0.000
156	B	158	SER	0	-0.021	-0.022	19.339	-0.018	-0.018	0.000	0.000	0.000	0.000
157	B	159	PHE	0	0.050	0.021	20.165	0.002	0.002	0.000	0.000	0.000	0.000
158	B	160	CYS	0	0.000	0.016	19.132	-0.008	-0.008	0.000	0.000	0.000	0.000
159	B	161	TYR	0	0.021	0.025	20.580	-0.012	-0.012	0.000	0.000	0.000	0.000
160	B	162	MET	0	0.025	0.025	22.499	0.016	0.016	0.000	0.000	0.000	0.000
161	B	163	HIS	0	0.010	0.005	23.219	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	164	HIS	1	0.808	0.902	25.253	0.022	0.022	0.000	0.000	0.000	0.000
163	B	165	MET	0	0.005	0.003	27.243	0.006	0.006	0.000	0.000	0.000	0.000
164	B	166	GLU	-1	-0.896	-0.945	26.099	-0.019	-0.019	0.000	0.000	0.000	0.000
165	B	167	LEU	0	-0.045	-0.028	25.533	0.001	0.001	0.000	0.000	0.000	0.000
166	B	168	PRO	0	0.058	0.013	27.148	0.000	0.000	0.000	0.000	0.000	0.000
167	B	169	THR	0	-0.052	-0.029	24.800	0.004	0.004	0.000	0.000	0.000	0.000
168	B	170	GLY	0	0.039	0.031	23.834	-0.010	-0.010	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.059	-0.014	20.583	0.000	0.000	0.000	0.000	0.000	0.000
170	B	172	HIS	0	0.057	0.044	21.252	0.019	0.019	0.000	0.000	0.000	0.000
171	B	173	ALA	0	0.029	0.010	22.346	-0.016	-0.016	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.012	-0.023	24.630	0.014	0.014	0.000	0.000	0.000	0.000
173	B	175	THR	0	-0.032	-0.006	25.554	-0.008	-0.008	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.746	-0.863	25.048	-0.040	-0.040	0.000	0.000	0.000	0.000
175	B	177	LEU	0	-0.021	-0.016	24.834	0.005	0.005	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.863	-0.884	28.001	-0.015	-0.015	0.000	0.000	0.000	0.000
177	B	179	GLY	0	0.005	-0.003	29.429	0.000	0.000	0.000	0.000	0.000	0.000
178	B	180	ASN	0	-0.038	-0.012	28.973	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	181	PHE	0	0.056	0.010	27.799	0.000	0.000	0.000	0.000	0.000	0.000
180	B	182	TYR	0	-0.067	-0.016	22.501	-0.010	-0.010	0.000	0.000	0.000	0.000
181	B	183	GLY	0	0.079	0.031	25.266	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	184	PRO	0	-0.058	-0.023	26.634	0.008	0.008	0.000	0.000	0.000	0.000
183	B	185	PHE	0	-0.029	-0.018	25.184	0.000	0.000	0.000	0.000	0.000	0.000
184	B	186	VAL	0	0.023	0.010	30.694	0.003	0.003	0.000	0.000	0.000	0.000
185	B	187	ASP	-1	-0.737	-0.818	33.012	-0.022	-0.022	0.000	0.000	0.000	0.000
186	B	188	ARG	1	0.848	0.916	34.129	0.029	0.029	0.000	0.000	0.000	0.000
187	B	189	GLN	0	-0.008	0.010	35.069	-0.007	-0.007	0.000	0.000	0.000	0.000
188	B	190	THR	0	0.014	-0.008	35.710	0.001	0.001	0.000	0.000	0.000	0.000
189	B	191	ALA	0	-0.006	0.009	34.957	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	192	GLN	0	0.006	0.001	31.248	-0.005	-0.005	0.000	0.000	0.000	0.000
191	B	193	ALA	0	0.013	0.005	29.607	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	194	ALA	0	0.012	0.011	24.452	0.000	0.000	0.000	0.000	0.000	0.000
193	B	195	GLY	0	0.002	0.000	25.955	0.000	0.000	0.000	0.000	0.000	0.000
194	B	196	THR	0	-0.002	-0.008	24.084	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	197	ASP	-1	-0.828	-0.904	17.780	-0.276	-0.276	0.000	0.000	0.000	0.000
196	B	198	THR	0	0.010	0.008	18.712	0.002	0.002	0.000	0.000	0.000	0.000
197	B	199	THR	0	-0.014	-0.006	13.180	-0.013	-0.013	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.064	-0.019	12.083	0.031	0.031	0.000	0.000	0.000	0.000
199	B	201	THR	0	0.052	-0.015	12.173	-0.085	-0.085	0.000	0.000	0.000	0.000
200	B	202	VAL	0	0.005	0.001	12.194	-0.042	-0.042	0.000	0.000	0.000	0.000
201	B	203	ASN	0	0.012	-0.006	8.454	-0.008	-0.008	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.001	0.022	7.720	-0.199	-0.199	0.000	0.000	0.000	0.000
203	B	205	LEU	0	0.004	0.001	8.877	-0.014	-0.014	0.000	0.000	0.000	0.000
204	B	206	ALA	0	0.017	0.014	6.702	0.041	0.041	0.000	0.000	0.000	0.000
205	B	207	TRP	0	-0.014	-0.007	2.762	-0.336	0.622	0.146	-0.225	-0.879	0.001
206	B	208	LEU	0	0.013	0.001	5.615	0.408	0.408	0.000	0.000	0.000	0.000
207	B	209	TYR	0	-0.024	-0.039	8.018	0.066	0.066	0.000	0.000	0.000	0.000
208	B	210	ALA	0	0.038	0.022	3.225	-0.970	-0.079	0.330	-0.374	-0.847	0.004
209	B	211	ALA	0	-0.006	0.009	5.277	-0.211	-0.023	-0.001	-0.004	-0.183	0.000
210	B	212	VAL	0	-0.009	0.000	7.130	-0.141	-0.141	0.000	0.000	0.000	0.000
211	B	213	ILE	0	-0.011	-0.003	6.112	0.010	0.010	0.000	0.000	0.000	0.000
212	B	214	ASN	0	-0.104	-0.056	3.120	-1.511	-0.654	0.038	-0.232	-0.662	-0.001
213	B	215	GLY	0	-0.028	-0.005	6.786	-0.021	-0.021	0.000	0.000	0.000	0.000
214	B	216	ASP	-1	-0.890	-0.946	8.266	-0.694	-0.694	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.931	0.943	10.109	0.349	0.349	0.000	0.000	0.000	0.000
216	B	218	TRP	0	-0.033	-0.027	11.971	0.073	0.073	0.000	0.000	0.000	0.000
217	B	219	PHE	0	-0.003	-0.004	10.605	0.028	0.028	0.000	0.000	0.000	0.000
218	B	220	LEU	0	0.011	0.032	14.484	0.010	0.010	0.000	0.000	0.000	0.000
219	B	221	ASN	0	0.001	0.003	17.870	0.025	0.025	0.000	0.000	0.000	0.000
220	B	222	ARG	1	0.953	0.975	21.468	0.147	0.147	0.000	0.000	0.000	0.000
221	B	223	PHE	0	-0.055	-0.022	23.430	0.017	0.017	0.000	0.000	0.000	0.000
222	B	224	THR	0	0.088	0.038	22.380	-0.016	-0.016	0.000	0.000	0.000	0.000
223	B	225	THR	0	-0.028	-0.016	21.681	0.013	0.013	0.000	0.000	0.000	0.000
224	B	226	THR	0	-0.017	-0.035	24.276	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	227	LEU	0	0.084	0.027	21.268	-0.009	-0.009	0.000	0.000	0.000	0.000
226	B	228	ASN	0	-0.012	-0.016	24.186	-0.008	-0.008	0.000	0.000	0.000	0.000
227	B	229	ASP	-1	-0.856	-0.893	26.196	-0.153	-0.153	0.000	0.000	0.000	0.000
228	B	230	PHE	0	-0.032	-0.015	16.897	0.000	0.000	0.000	0.000	0.000	0.000
229	B	231	ASN	0	0.064	0.026	21.893	-0.023	-0.023	0.000	0.000	0.000	0.000
230	B	232	LEU	0	0.000	0.016	23.532	0.001	0.001	0.000	0.000	0.000	0.000
231	B	233	VAL	0	-0.017	-0.015	22.243	0.003	0.003	0.000	0.000	0.000	0.000
232	B	234	ALA	0	-0.005	-0.005	19.903	-0.005	-0.005	0.000	0.000	0.000	0.000
233	B	235	MET	0	0.020	-0.004	21.375	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	236	LYS	1	0.894	0.980	23.826	0.187	0.187	0.000	0.000	0.000	0.000
235	B	237	TYR	0	-0.018	-0.025	20.425	0.014	0.014	0.000	0.000	0.000	0.000
236	B	238	ASN	0	-0.027	-0.002	20.260	-0.012	-0.012	0.000	0.000	0.000	0.000
237	B	239	TYR	0	-0.005	-0.022	14.053	-0.045	-0.045	0.000	0.000	0.000	0.000
238	B	240	GLU	-1	-0.902	-0.931	15.905	-0.324	-0.324	0.000	0.000	0.000	0.000
239	B	241	PRO	0	-0.028	0.001	18.720	-0.016	-0.016	0.000	0.000	0.000	0.000
240	B	242	LEU	0	0.013	-0.006	16.047	-0.008	-0.008	0.000	0.000	0.000	0.000
241	B	243	THR	0	0.027	-0.011	19.481	0.027	0.027	0.000	0.000	0.000	0.000
242	B	244	GLN	0	0.007	-0.021	20.152	-0.016	-0.016	0.000	0.000	0.000	0.000
243	B	245	ASP	-1	-0.853	-0.922	20.264	-0.182	-0.182	0.000	0.000	0.000	0.000
244	B	246	HIS	0	0.003	0.009	16.022	-0.011	-0.011	0.000	0.000	0.000	0.000
245	B	247	VAL	0	-0.035	-0.016	15.660	-0.034	-0.034	0.000	0.000	0.000	0.000
246	B	248	ASP	-1	-0.863	-0.933	17.009	-0.200	-0.200	0.000	0.000	0.000	0.000
247	B	249	ILE	0	-0.065	-0.029	12.689	-0.007	-0.007	0.000	0.000	0.000	0.000
248	B	250	LEU	0	-0.037	-0.023	10.688	-0.040	-0.040	0.000	0.000	0.000	0.000
249	B	251	GLY	0	0.042	0.031	13.248	-0.009	-0.009	0.000	0.000	0.000	0.000
250	B	252	PRO	0	-0.016	-0.020	12.701	0.007	0.007	0.000	0.000	0.000	0.000
251	B	253	LEU	0	0.019	0.011	7.895	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	254	SER	0	-0.041	-0.013	11.689	0.022	0.022	0.000	0.000	0.000	0.000
253	B	255	ALA	0	0.004	-0.008	14.782	0.018	0.018	0.000	0.000	0.000	0.000
254	B	256	GLN	0	-0.048	-0.011	9.767	-0.023	-0.023	0.000	0.000	0.000	0.000
255	B	257	THR	0	-0.037	-0.040	10.769	0.019	0.019	0.000	0.000	0.000	0.000
256	B	258	GLY	0	-0.009	0.004	13.711	0.016	0.016	0.000	0.000	0.000	0.000
257	B	259	ILE	0	0.000	0.019	13.761	0.013	0.013	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.018	0.034	15.845	-0.020	-0.020	0.000	0.000	0.000	0.000
259	B	261	VAL	0	0.075	0.037	15.163	-0.012	-0.012	0.000	0.000	0.000	0.000
260	B	262	LEU	0	-0.001	-0.013	16.910	-0.011	-0.011	0.000	0.000	0.000	0.000
261	B	263	ASP	-1	-0.897	-0.950	19.021	-0.242	-0.242	0.000	0.000	0.000	0.000
262	B	264	MET	0	0.054	0.033	11.420	-0.005	-0.005	0.000	0.000	0.000	0.000
263	B	265	CYS	0	-0.070	-0.040	16.250	-0.018	-0.018	0.000	0.000	0.000	0.000
264	B	266	ALA	0	-0.024	-0.006	17.956	0.002	0.002	0.000	0.000	0.000	0.000
265	B	267	SER	0	0.013	0.009	16.081	0.003	0.003	0.000	0.000	0.000	0.000
266	B	268	LEU	0	-0.009	-0.007	13.378	-0.009	-0.009	0.000	0.000	0.000	0.000
267	B	269	LYS	1	0.891	0.943	16.227	0.199	0.199	0.000	0.000	0.000	0.000
268	B	270	GLU	-1	-0.897	-0.947	19.589	-0.212	-0.212	0.000	0.000	0.000	0.000
269	B	271	LEU	0	-0.029	-0.008	13.683	0.003	0.003	0.000	0.000	0.000	0.000
270	B	272	LEU	0	-0.043	-0.005	16.453	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	273	GLN	0	-0.096	-0.041	19.355	0.024	0.024	0.000	0.000	0.000	0.000
272	B	274	ASN	0	0.007	0.006	22.094	0.023	0.023	0.000	0.000	0.000	0.000
273	B	275	GLY	0	0.004	0.017	19.260	0.007	0.007	0.000	0.000	0.000	0.000
274	B	276	MET	0	0.025	0.004	11.786	-0.008	-0.008	0.000	0.000	0.000	0.000
275	B	277	ASN	0	-0.056	-0.027	17.378	-0.016	-0.016	0.000	0.000	0.000	0.000
276	B	278	GLY	0	0.018	0.017	18.620	0.011	0.011	0.000	0.000	0.000	0.000
277	B	279	ARG	1	0.877	0.956	12.381	0.439	0.439	0.000	0.000	0.000	0.000
278	B	280	THR	0	-0.031	-0.022	10.363	0.002	0.002	0.000	0.000	0.000	0.000
279	B	281	ILE	0	0.032	0.017	7.669	0.053	0.053	0.000	0.000	0.000	0.000
280	B	282	LEU	0	0.033	0.018	2.506	-2.249	-0.739	2.110	-0.656	-2.964	0.002
281	B	283	GLY	0	-0.044	-0.011	4.847	-0.712	-0.677	-0.001	-0.003	-0.031	0.000
282	B	284	SER	0	-0.044	-0.017	7.530	0.304	0.304	0.000	0.000	0.000	0.000
283	B	285	ALA	0	0.021	-0.004	9.013	0.055	0.055	0.000	0.000	0.000	0.000
284	B	286	LEU	0	-0.033	-0.015	10.617	0.093	0.093	0.000	0.000	0.000	0.000
285	B	287	LEU	0	0.025	0.010	9.486	-0.146	-0.146	0.000	0.000	0.000	0.000
286	B	288	GLU	-1	-0.765	-0.858	4.719	-1.214	-1.159	-0.001	-0.001	-0.053	0.000
287	B	289	ASP	-1	-0.745	-0.826	7.722	-0.569	-0.569	0.000	0.000	0.000	0.000
288	B	290	GLU	-1	-0.866	-0.923	7.349	-0.313	-0.313	0.000	0.000	0.000	0.000
289	B	291	PHE	0	-0.027	-0.017	2.826	-3.849	-1.774	3.136	-1.102	-4.109	-0.008
290	B	292	THR	0	-0.019	-0.010	5.648	0.117	0.117	0.000	0.000	0.000	0.000
291	B	293	PRO	0	0.064	0.004	6.324	-0.239	-0.239	0.000	0.000	0.000	0.000
292	B	294	PHE	0	0.023	0.004	7.489	-0.068	-0.068	0.000	0.000	0.000	0.000
293	B	295	ASP	-1	-0.727	-0.798	5.319	-0.329	-0.329	0.000	0.000	0.000	0.000
294	B	296	VAL	0	-0.009	0.002	2.612	-0.916	-0.070	0.246	-0.209	-0.882	0.000
295	B	297	VAL	0	-0.007	-0.002	4.077	-0.177	-0.027	-0.001	-0.016	-0.134	0.000
296	B	298	ARG	1	0.844	0.902	7.322	-0.015	-0.015	0.000	0.000	0.000	0.000
297	B	299	GLN	0	-0.073	-0.034	2.325	-5.705	-5.512	7.513	-2.173	-5.532	0.020
298	B	300	CYS	0	-0.085	-0.051	2.841	-1.504	-1.248	2.117	-0.659	-1.714	-0.009
299	B	301	SER	-1	-0.961	-0.953	4.450	0.210	0.293	0.000	-0.040	-0.043	0.000
300	B	401	HOH	0	0.011	0.001	19.395	-0.009	-0.009	0.000	0.000	0.000	0.000
301	B	404	HOH	0	0.040	0.012	18.074	0.004	0.004	0.000	0.000	0.000	0.000
302	B	405	HOH	0	-0.048	-0.048	34.794	0.000	0.000	0.000	0.000	0.000	0.000
303	B	406	HOH	0	-0.010	-0.034	9.137	0.014	0.014	0.000	0.000	0.000	0.000
304	B	407	HOH	0	-0.020	-0.024	33.002	0.002	0.002	0.000	0.000	0.000	0.000
305	B	408	HOH	0	0.011	-0.002	33.166	0.001	0.001	0.000	0.000	0.000	0.000
306	B	410	HOH	0	0.042	0.029	19.646	-0.018	-0.018	0.000	0.000	0.000	0.000
307	B	411	HOH	0	0.031	0.028	9.506	-0.006	-0.006	0.000	0.000	0.000	0.000
308	B	412	HOH	0	-0.012	-0.018	24.781	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	414	HOH	0	0.005	-0.011	22.848	0.004	0.004	0.000	0.000	0.000	0.000
310	B	417	HOH	0	-0.006	0.000	32.135	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	418	HOH	0	-0.027	-0.032	23.387	0.005	0.005	0.000	0.000	0.000	0.000
312	B	419	HOH	0	-0.017	-0.022	24.589	0.001	0.001	0.000	0.000	0.000	0.000
313	B	420	HOH	0	-0.007	-0.015	33.882	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	421	HOH	0	-0.015	-0.005	44.433	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	422	HOH	0	-0.036	-0.026	7.034	0.135	0.135	0.000	0.000	0.000	0.000
316	B	423	HOH	0	-0.006	-0.023	6.295	-0.101	-0.101	0.000	0.000	0.000	0.000
317	B	425	HOH	0	-0.009	-0.012	24.727	0.004	0.004	0.000	0.000	0.000	0.000
318	B	426	HOH	0	0.004	0.006	28.991	0.003	0.003	0.000	0.000	0.000	0.000
319	B	427	HOH	0	-0.050	-0.043	21.022	0.008	0.008	0.000	0.000	0.000	0.000
320	B	429	HOH	0	-0.031	-0.029	23.264	0.006	0.006	0.000	0.000	0.000	0.000
321	B	430	HOH	0	-0.055	-0.044	22.239	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	431	HOH	0	0.030	0.017	20.393	-0.006	-0.006	0.000	0.000	0.000	0.000
323	B	432	HOH	0	-0.003	0.000	10.016	-0.072	-0.072	0.000	0.000	0.000	0.000
324	B	433	HOH	0	-0.057	-0.046	11.795	0.022	0.022	0.000	0.000	0.000	0.000
325	B	434	HOH	0	-0.042	-0.028	33.016	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	435	HOH	0	-0.006	-0.031	34.385	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	436	HOH	0	-0.008	-0.010	33.730	-0.002	-0.002	0.000	0.000	0.000	0.000
328	B	437	HOH	0	-0.029	-0.031	9.535	0.055	0.055	0.000	0.000	0.000	0.000
329	B	438	HOH	0	-0.015	-0.009	30.391	0.002	0.002	0.000	0.000	0.000	0.000
330	B	440	HOH	0	0.023	0.001	32.582	0.002	0.002	0.000	0.000	0.000	0.000
331	B	441	HOH	0	-0.003	-0.012	37.946	0.000	0.000	0.000	0.000	0.000	0.000
332	B	442	HOH	0	-0.041	-0.027	21.016	0.002	0.002	0.000	0.000	0.000	0.000
333	B	444	HOH	0	-0.049	-0.036	28.583	0.003	0.003	0.000	0.000	0.000	0.000
334	B	445	HOH	0	0.009	0.002	41.217	0.001	0.001	0.000	0.000	0.000	0.000

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