FMO DATABASE

FMODB ID: GN8N1

Calculation Name: 7VK5-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK5

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	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4215343.164908
FMO2-HF: Nuclear repulsion	4093798.922959
FMO2-HF: Total energy	-121544.241949
FMO2-MP2: Total energy	-121885.705981

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.
-18.063	-3.366	11.322	-6.772	-19.243	-0.01

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 : -0.004 / 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	0.874	0.933	3.809	-0.156	1.971	-0.032	-0.952	-1.143	0.005
4	B	6	MET	0	-0.027	-0.004	5.739	0.136	0.136	0.000	0.000	0.000	0.000
5	B	7	ALA	0	0.018	0.015	8.195	-0.267	-0.267	0.000	0.000	0.000	0.000
6	B	8	PHE	0	-0.015	-0.016	11.687	0.105	0.105	0.000	0.000	0.000	0.000
7	B	9	PRO	0	-0.007	-0.014	13.698	0.008	0.008	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.029	-0.016	16.620	-0.033	-0.033	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.021	0.020	19.682	-0.022	-0.022	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.861	0.934	20.281	-0.070	-0.070	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.031	0.015	20.911	-0.013	-0.013	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.799	-0.865	21.708	0.157	0.157	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.070	-0.027	25.442	-0.005	-0.005	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.022	-0.008	26.971	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.025	0.009	26.223	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.009	-0.001	29.193	0.004	0.004	0.000	0.000	0.000	0.000
17	B	19	GLN	0	0.038	0.014	32.224	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.015	-0.004	34.558	0.000	0.000	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.039	0.021	36.743	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.021	0.006	39.560	0.000	0.000	0.000	0.000	0.000	0.000
21	B	23	GLY	0	-0.013	0.000	41.889	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	24	THR	0	0.017	-0.002	42.052	0.002	0.002	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.034	0.008	36.768	0.002	0.002	0.000	0.000	0.000	0.000
24	B	26	THR	0	-0.020	-0.028	35.433	0.001	0.001	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.025	-0.004	31.932	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.041	-0.025	28.857	0.012	0.012	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.017	0.007	30.933	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.011	-0.004	26.170	0.007	0.007	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.032	-0.024	29.684	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.018	0.011	27.336	0.005	0.005	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.737	-0.826	31.632	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.768	-0.860	34.603	0.003	0.003	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.019	-0.012	34.699	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.014	-0.014	33.570	0.002	0.002	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.040	-0.028	30.437	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.035	0.012	31.441	0.005	0.005	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.045	0.027	29.970	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.838	0.898	32.657	0.041	0.041	0.000	0.000	0.000	0.000
39	B	41	HIS	0	-0.032	-0.027	31.488	0.005	0.005	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.033	0.015	35.986	0.002	0.002	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.059	-0.034	37.540	0.003	0.003	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.085	-0.024	39.334	0.000	0.000	0.000	0.000	0.000	0.000
43	B	45	THR	0	-0.001	-0.026	40.671	0.002	0.002	0.000	0.000	0.000	0.000
44	B	46	SER	0	-0.001	-0.028	39.684	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.954	-0.973	41.124	-0.014	-0.014	0.000	0.000	0.000	0.000
46	B	48	ASP	-1	-0.827	-0.881	42.853	-0.015	-0.015	0.000	0.000	0.000	0.000
47	B	49	MET	0	-0.053	-0.028	35.898	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.003	0.021	39.621	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	51	ASN	0	-0.006	-0.012	41.264	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.018	0.035	39.506	0.001	0.001	0.000	0.000	0.000	0.000
51	B	53	ASN	0	-0.001	-0.016	42.306	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	54	TYR	0	0.015	-0.043	37.017	0.003	0.003	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.902	-0.944	42.530	-0.024	-0.024	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.858	-0.922	44.938	-0.017	-0.017	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.099	-0.066	43.138	0.002	0.002	0.000	0.000	0.000	0.000
56	B	58	LEU	0	0.000	-0.005	41.997	0.002	0.002	0.000	0.000	0.000	0.000
57	B	59	ILE	0	-0.014	0.007	45.293	0.002	0.002	0.000	0.000	0.000	0.000
58	B	60	ARG	1	0.914	0.961	48.625	0.014	0.014	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.905	0.980	44.503	0.007	0.007	0.000	0.000	0.000	0.000
60	B	62	SER	0	0.021	-0.001	47.798	0.000	0.000	0.000	0.000	0.000	0.000
61	B	63	ASN	0	0.034	0.009	45.808	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	64	HIS	0	0.026	0.009	45.771	0.001	0.001	0.000	0.000	0.000	0.000
63	B	65	ASN	0	-0.063	-0.027	46.055	0.000	0.000	0.000	0.000	0.000	0.000
64	B	66	PHE	0	0.036	0.022	40.667	0.000	0.000	0.000	0.000	0.000	0.000
65	B	67	LEU	0	-0.029	-0.015	41.756	0.001	0.001	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.028	0.013	36.858	0.001	0.001	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.048	-0.025	37.626	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	70	ALA	0	0.033	0.009	35.443	0.002	0.002	0.000	0.000	0.000	0.000
69	B	71	GLY	0	0.027	0.018	35.159	0.004	0.004	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.032	-0.038	35.923	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	73	VAL	0	0.009	0.021	39.195	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	74	GLN	0	0.016	0.019	39.851	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.016	0.014	37.295	0.000	0.000	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.857	0.923	41.833	-0.019	-0.019	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.022	0.014	40.918	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	78	ILE	0	-0.040	-0.031	43.313	0.000	0.000	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.019	-0.014	43.784	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	80	HIS	0	-0.035	-0.010	41.532	0.000	0.000	0.000	0.000	0.000	0.000
79	B	81	SER	0	0.015	0.006	39.782	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	82	MET	0	0.018	0.014	37.932	0.001	0.001	0.000	0.000	0.000	0.000
81	B	83	GLN	0	0.043	0.032	32.923	0.004	0.004	0.000	0.000	0.000	0.000
82	B	84	ASN	0	0.066	0.049	33.320	0.000	0.000	0.000	0.000	0.000	0.000
83	B	85	CYS	0	-0.051	-0.037	32.197	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	86	VAL	0	-0.029	0.003	30.224	0.002	0.002	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.020	-0.013	33.518	0.000	0.000	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.859	0.925	34.057	0.028	0.028	0.000	0.000	0.000	0.000
87	B	89	LEU	0	-0.008	-0.011	36.716	0.000	0.000	0.000	0.000	0.000	0.000
88	B	90	LYS	1	0.828	0.915	38.069	0.005	0.005	0.000	0.000	0.000	0.000
89	B	91	VAL	0	-0.004	-0.004	38.167	0.001	0.001	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.823	-0.917	41.073	0.014	0.014	0.000	0.000	0.000	0.000
91	B	93	THR	0	-0.063	-0.022	39.506	0.001	0.001	0.000	0.000	0.000	0.000
92	B	94	ALA	0	0.008	-0.004	37.482	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	95	ASN	0	-0.001	-0.004	31.146	0.008	0.008	0.000	0.000	0.000	0.000
94	B	96	PRO	0	-0.006	-0.007	34.161	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	97	LYS	1	0.901	0.945	29.795	-0.069	-0.069	0.000	0.000	0.000	0.000
96	B	98	THR	0	-0.008	0.009	29.107	0.002	0.002	0.000	0.000	0.000	0.000
97	B	99	PRO	0	-0.021	-0.001	25.114	0.001	0.001	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.894	0.922	25.292	-0.010	-0.010	0.000	0.000	0.000	0.000
99	B	101	TYR	0	-0.047	-0.027	24.202	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.943	0.958	23.409	0.074	0.074	0.000	0.000	0.000	0.000
101	B	103	PHE	0	0.018	0.029	23.681	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	104	VAL	0	-0.022	-0.014	19.631	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	105	ARG	1	0.866	0.930	22.476	0.111	0.111	0.000	0.000	0.000	0.000
104	B	106	ILE	0	-0.028	0.007	16.342	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	107	GLN	0	0.041	0.001	17.934	0.028	0.028	0.000	0.000	0.000	0.000
106	B	108	PRO	0	-0.004	-0.020	17.025	-0.021	-0.021	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.047	0.027	13.492	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	110	GLN	0	0.035	0.048	11.980	-0.064	-0.064	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.034	-0.022	8.338	0.071	0.071	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.013	-0.004	11.518	0.035	0.035	0.000	0.000	0.000	0.000
111	B	113	SER	0	0.015	0.012	12.568	0.035	0.035	0.000	0.000	0.000	0.000
112	B	114	VAL	0	0.007	0.010	14.577	-0.013	-0.013	0.000	0.000	0.000	0.000
113	B	115	LEU	0	-0.001	0.000	17.785	0.034	0.034	0.000	0.000	0.000	0.000
114	B	116	ALA	0	0.026	0.019	20.599	-0.018	-0.018	0.000	0.000	0.000	0.000
115	B	117	CYS	0	-0.061	-0.013	22.301	0.022	0.022	0.000	0.000	0.000	0.000
116	B	118	TYR	0	0.055	0.027	24.407	-0.016	-0.016	0.000	0.000	0.000	0.000
117	B	119	ASN	0	-0.035	-0.018	29.118	0.005	0.005	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.011	0.009	30.781	0.002	0.002	0.000	0.000	0.000	0.000
119	B	121	SER	0	-0.070	-0.025	29.367	0.007	0.007	0.000	0.000	0.000	0.000
120	B	122	PRO	0	-0.002	-0.029	24.004	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	123	SER	0	-0.042	-0.014	24.067	0.007	0.007	0.000	0.000	0.000	0.000
122	B	124	GLY	0	0.025	0.005	19.963	0.021	0.021	0.000	0.000	0.000	0.000
123	B	125	VAL	0	-0.031	-0.014	15.620	-0.029	-0.029	0.000	0.000	0.000	0.000
124	B	126	TYR	0	-0.033	-0.005	13.950	0.047	0.047	0.000	0.000	0.000	0.000
125	B	127	GLN	0	0.013	0.001	8.456	0.084	0.084	0.000	0.000	0.000	0.000
126	B	128	CYS	0	-0.053	-0.012	11.283	-0.022	-0.022	0.000	0.000	0.000	0.000
127	B	129	ALA	0	0.055	0.013	10.380	-0.029	-0.029	0.000	0.000	0.000	0.000
128	B	130	MET	0	-0.049	-0.006	12.406	0.047	0.047	0.000	0.000	0.000	0.000
129	B	131	ARG	1	0.800	0.876	12.181	0.339	0.339	0.000	0.000	0.000	0.000
130	B	132	PRO	0	0.051	0.022	15.592	0.026	0.026	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.072	-0.004	18.677	0.013	0.013	0.000	0.000	0.000	0.000
132	B	134	PHE	0	-0.001	-0.016	20.385	0.018	0.018	0.000	0.000	0.000	0.000
133	B	135	THR	0	-0.035	-0.016	20.018	0.020	0.020	0.000	0.000	0.000	0.000
134	B	136	ILE	0	0.040	0.020	16.873	-0.026	-0.026	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.971	0.977	15.061	0.193	0.193	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.061	0.026	15.957	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.043	-0.016	18.393	0.000	0.000	0.000	0.000	0.000	0.000
138	B	140	PHE	0	-0.045	-0.034	20.674	0.022	0.022	0.000	0.000	0.000	0.000
139	B	141	LEU	0	0.037	0.021	23.717	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	142	ASN	0	0.038	-0.002	26.483	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	143	GLY	0	0.059	0.045	29.566	0.007	0.007	0.000	0.000	0.000	0.000
142	B	144	SER	0	0.015	0.006	25.367	0.006	0.006	0.000	0.000	0.000	0.000
143	B	145	CYS	0	0.002	0.023	26.420	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	146	GLY	0	0.043	0.003	27.806	0.007	0.007	0.000	0.000	0.000	0.000
145	B	147	SER	0	-0.057	-0.022	23.199	0.010	0.010	0.000	0.000	0.000	0.000
146	B	148	VAL	0	0.002	0.004	22.367	-0.014	-0.014	0.000	0.000	0.000	0.000
147	B	149	GLY	0	-0.006	-0.010	18.899	0.011	0.011	0.000	0.000	0.000	0.000
148	B	150	PHE	0	-0.063	-0.050	17.085	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	151	ASN	0	0.047	0.015	13.096	-0.031	-0.031	0.000	0.000	0.000	0.000
150	B	152	ILE	0	-0.026	-0.011	14.939	0.025	0.025	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.855	-0.919	15.305	-0.143	-0.143	0.000	0.000	0.000	0.000
152	B	154	TYR	0	0.001	-0.005	16.938	0.014	0.014	0.000	0.000	0.000	0.000
153	B	155	ASP	-1	-0.892	-0.960	18.815	0.023	0.023	0.000	0.000	0.000	0.000
154	B	156	CYS	0	-0.012	0.003	21.231	0.011	0.011	0.000	0.000	0.000	0.000
155	B	157	VAL	0	-0.007	0.010	19.896	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	158	SER	0	-0.010	-0.012	18.658	0.002	0.002	0.000	0.000	0.000	0.000
157	B	159	PHE	0	0.034	0.005	19.463	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	160	CYS	0	0.026	0.024	18.364	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	161	TYR	0	0.018	0.020	20.275	-0.007	-0.007	0.000	0.000	0.000	0.000
160	B	162	MET	0	-0.003	0.013	22.103	0.014	0.014	0.000	0.000	0.000	0.000
161	B	163	HIS	0	-0.006	0.005	23.638	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	164	HIS	0	-0.017	-0.019	25.145	0.009	0.009	0.000	0.000	0.000	0.000
163	B	165	MET	0	-0.005	0.003	27.235	0.009	0.009	0.000	0.000	0.000	0.000
164	B	166	GLU	-1	-0.865	-0.930	25.932	-0.041	-0.041	0.000	0.000	0.000	0.000
165	B	167	LEU	0	-0.049	-0.020	25.070	0.003	0.003	0.000	0.000	0.000	0.000
166	B	168	PRO	0	0.048	0.010	26.823	0.000	0.000	0.000	0.000	0.000	0.000
167	B	169	THR	0	-0.045	-0.030	24.255	0.002	0.002	0.000	0.000	0.000	0.000
168	B	170	GLY	0	0.022	0.021	23.243	-0.006	-0.006	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.086	-0.024	20.498	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	172	HIS	0	0.030	0.018	21.410	0.012	0.012	0.000	0.000	0.000	0.000
171	B	173	ALA	0	0.028	0.005	22.164	-0.016	-0.016	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.014	-0.009	24.382	0.013	0.013	0.000	0.000	0.000	0.000
173	B	175	THR	0	-0.019	-0.010	25.060	-0.009	-0.009	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.726	-0.850	24.504	-0.082	-0.082	0.000	0.000	0.000	0.000
175	B	177	LEU	0	-0.019	-0.015	24.239	0.008	0.008	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.939	-0.929	27.390	-0.053	-0.053	0.000	0.000	0.000	0.000
177	B	179	GLY	0	-0.016	-0.005	29.334	0.002	0.002	0.000	0.000	0.000	0.000
178	B	180	ASN	0	-0.048	-0.029	28.402	0.003	0.003	0.000	0.000	0.000	0.000
179	B	181	PHE	0	0.009	-0.028	26.767	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	182	TYR	0	-0.100	-0.030	21.741	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	183	GLY	0	0.055	0.024	25.090	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	184	PRO	0	-0.051	-0.011	26.296	0.007	0.007	0.000	0.000	0.000	0.000
183	B	185	PHE	0	-0.024	-0.020	24.855	0.002	0.002	0.000	0.000	0.000	0.000
184	B	186	VAL	0	0.017	0.002	30.357	0.002	0.002	0.000	0.000	0.000	0.000
185	B	187	ASP	-1	-0.743	-0.833	32.832	-0.040	-0.040	0.000	0.000	0.000	0.000
186	B	188	ARG	1	0.851	0.920	33.905	0.040	0.040	0.000	0.000	0.000	0.000
187	B	189	GLN	0	-0.016	-0.001	34.661	-0.006	-0.006	0.000	0.000	0.000	0.000
188	B	190	THR	0	0.018	-0.007	35.501	0.002	0.002	0.000	0.000	0.000	0.000
189	B	191	ALA	0	0.004	0.011	34.524	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	192	GLN	0	-0.004	0.007	30.837	-0.006	-0.006	0.000	0.000	0.000	0.000
191	B	193	ALA	0	0.013	0.008	29.462	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	194	ALA	0	0.015	0.003	24.128	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	195	GLY	0	0.009	0.006	25.327	0.002	0.002	0.000	0.000	0.000	0.000
194	B	196	THR	0	0.004	-0.016	23.479	0.001	0.001	0.000	0.000	0.000	0.000
195	B	197	ASP	-1	-0.893	-0.943	17.797	-0.253	-0.253	0.000	0.000	0.000	0.000
196	B	198	THR	0	-0.023	-0.029	18.535	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	199	THR	0	-0.005	-0.001	12.668	-0.021	-0.021	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.023	-0.007	11.468	0.033	0.033	0.000	0.000	0.000	0.000
199	B	201	THR	0	0.015	-0.020	11.520	-0.076	-0.076	0.000	0.000	0.000	0.000
200	B	202	VAL	0	0.020	0.004	11.644	-0.021	-0.021	0.000	0.000	0.000	0.000
201	B	203	ASN	0	0.023	0.007	7.825	0.004	0.004	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.000	0.024	7.044	-0.169	-0.169	0.000	0.000	0.000	0.000
203	B	205	LEU	0	-0.002	-0.002	8.253	0.038	0.038	0.000	0.000	0.000	0.000
204	B	206	ALA	0	0.028	0.022	6.262	0.092	0.092	0.000	0.000	0.000	0.000
205	B	207	TRP	0	0.002	0.003	2.320	-0.370	0.945	0.754	-0.467	-1.602	0.004
206	B	208	LEU	0	0.000	-0.008	5.021	0.454	0.522	-0.001	0.000	-0.066	0.000
207	B	209	TYR	0	-0.020	-0.037	8.027	0.067	0.067	0.000	0.000	0.000	0.000
208	B	210	ALA	0	0.045	0.025	3.529	-1.123	-0.043	0.178	-0.429	-0.829	0.004
209	B	211	ALA	0	-0.018	-0.001	5.666	-0.418	-0.235	-0.001	-0.003	-0.179	0.000
210	B	212	VAL	0	0.000	0.002	6.757	-0.182	-0.182	0.000	0.000	0.000	0.000
211	B	213	ILE	0	-0.043	-0.022	6.618	-0.055	-0.055	0.000	0.000	0.000	0.000
212	B	214	ASN	0	-0.079	-0.045	3.228	-1.866	-0.992	0.027	-0.268	-0.632	0.000
213	B	215	GLY	0	0.005	0.011	6.705	0.024	0.024	0.000	0.000	0.000	0.000
214	B	216	ASP	-1	-0.889	-0.953	8.381	-0.406	-0.406	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.949	0.960	10.074	0.168	0.168	0.000	0.000	0.000	0.000
216	B	218	TRP	0	-0.030	-0.018	12.038	0.035	0.035	0.000	0.000	0.000	0.000
217	B	219	PHE	0	0.024	0.013	10.448	0.008	0.008	0.000	0.000	0.000	0.000
218	B	220	LEU	0	-0.014	0.033	14.293	0.003	0.003	0.000	0.000	0.000	0.000
219	B	221	ASN	0	-0.008	-0.019	17.435	0.019	0.019	0.000	0.000	0.000	0.000
220	B	222	ARG	1	0.958	0.981	21.037	0.089	0.089	0.000	0.000	0.000	0.000
221	B	223	PHE	0	-0.030	-0.015	23.144	0.009	0.009	0.000	0.000	0.000	0.000
222	B	224	THR	0	0.035	0.011	22.209	-0.008	-0.008	0.000	0.000	0.000	0.000
223	B	225	THR	0	-0.034	-0.001	21.168	0.011	0.011	0.000	0.000	0.000	0.000
224	B	226	THR	0	-0.004	-0.034	23.796	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	227	LEU	0	0.072	0.021	21.196	-0.006	-0.006	0.000	0.000	0.000	0.000
226	B	228	ASN	0	0.000	-0.007	23.690	-0.009	-0.009	0.000	0.000	0.000	0.000
227	B	229	ASP	-1	-0.872	-0.909	25.568	-0.120	-0.120	0.000	0.000	0.000	0.000
228	B	230	PHE	0	-0.017	-0.017	16.429	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	231	ASN	0	0.074	0.036	21.739	-0.020	-0.020	0.000	0.000	0.000	0.000
230	B	232	LEU	0	0.025	0.023	23.089	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	233	VAL	0	-0.018	-0.007	21.404	0.000	0.000	0.000	0.000	0.000	0.000
232	B	234	ALA	0	0.016	0.002	19.208	-0.005	-0.005	0.000	0.000	0.000	0.000
233	B	235	MET	0	0.010	-0.011	20.651	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	236	LYS	1	0.895	0.978	23.217	0.148	0.148	0.000	0.000	0.000	0.000
235	B	237	TYR	0	-0.033	-0.031	19.729	0.014	0.014	0.000	0.000	0.000	0.000
236	B	238	ASN	0	-0.035	-0.003	19.668	-0.011	-0.011	0.000	0.000	0.000	0.000
237	B	239	TYR	0	0.000	-0.018	13.413	-0.042	-0.042	0.000	0.000	0.000	0.000
238	B	240	GLU	-1	-0.830	-0.856	16.789	-0.205	-0.205	0.000	0.000	0.000	0.000
239	B	241	PRO	0	-0.018	-0.012	18.280	-0.011	-0.011	0.000	0.000	0.000	0.000
240	B	242	LEU	0	-0.015	0.009	15.562	-0.012	-0.012	0.000	0.000	0.000	0.000
241	B	243	THR	0	0.018	-0.023	18.962	0.024	0.024	0.000	0.000	0.000	0.000
242	B	244	GLN	0	-0.016	-0.034	19.562	-0.008	-0.008	0.000	0.000	0.000	0.000
243	B	245	ASP	-1	-0.844	-0.920	19.522	-0.189	-0.189	0.000	0.000	0.000	0.000
244	B	246	HIS	0	0.002	0.006	15.507	-0.018	-0.018	0.000	0.000	0.000	0.000
245	B	247	VAL	0	-0.027	-0.009	15.168	-0.029	-0.029	0.000	0.000	0.000	0.000
246	B	248	ASP	-1	-0.841	-0.914	16.529	-0.191	-0.191	0.000	0.000	0.000	0.000
247	B	249	ILE	0	-0.058	-0.027	12.099	-0.014	-0.014	0.000	0.000	0.000	0.000
248	B	250	LEU	0	-0.047	-0.026	10.264	-0.045	-0.045	0.000	0.000	0.000	0.000
249	B	251	GLY	0	0.035	0.027	12.847	0.014	0.014	0.000	0.000	0.000	0.000
250	B	252	PRO	0	-0.017	-0.024	12.534	0.019	0.019	0.000	0.000	0.000	0.000
251	B	253	LEU	0	0.024	0.018	7.386	0.013	0.013	0.000	0.000	0.000	0.000
252	B	254	SER	0	-0.060	-0.033	11.420	0.044	0.044	0.000	0.000	0.000	0.000
253	B	255	ALA	0	-0.018	0.001	14.483	0.024	0.024	0.000	0.000	0.000	0.000
254	B	256	GLN	0	-0.008	-0.010	10.414	-0.010	-0.010	0.000	0.000	0.000	0.000
255	B	257	THR	0	-0.053	-0.038	10.997	0.022	0.022	0.000	0.000	0.000	0.000
256	B	258	GLY	0	-0.002	0.015	13.813	0.014	0.014	0.000	0.000	0.000	0.000
257	B	259	ILE	0	-0.021	0.006	13.944	0.007	0.007	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.065	0.051	15.820	-0.018	-0.018	0.000	0.000	0.000	0.000
259	B	261	VAL	0	0.072	0.035	14.951	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	262	LEU	0	0.010	-0.002	16.754	-0.007	-0.007	0.000	0.000	0.000	0.000
261	B	263	ASP	-1	-0.864	-0.918	19.108	-0.151	-0.151	0.000	0.000	0.000	0.000
262	B	264	MET	0	0.036	0.018	11.517	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	265	CYS	0	-0.057	-0.034	15.642	-0.018	-0.018	0.000	0.000	0.000	0.000
264	B	266	ALA	0	-0.043	-0.015	17.363	0.000	0.000	0.000	0.000	0.000	0.000
265	B	267	SER	0	0.020	-0.010	15.733	0.009	0.009	0.000	0.000	0.000	0.000
266	B	268	LEU	0	-0.030	-0.008	12.993	-0.007	-0.007	0.000	0.000	0.000	0.000
267	B	269	LYS	1	0.913	0.958	15.816	0.151	0.151	0.000	0.000	0.000	0.000
268	B	270	GLU	-1	-0.874	-0.930	19.450	-0.145	-0.145	0.000	0.000	0.000	0.000
269	B	271	LEU	0	-0.028	-0.021	13.182	0.001	0.001	0.000	0.000	0.000	0.000
270	B	272	LEU	0	-0.048	-0.013	16.344	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	273	GLN	0	-0.099	-0.039	18.760	0.016	0.016	0.000	0.000	0.000	0.000
272	B	274	ASN	0	-0.066	-0.030	21.519	0.016	0.016	0.000	0.000	0.000	0.000
273	B	275	GLY	0	0.040	0.033	18.437	0.006	0.006	0.000	0.000	0.000	0.000
274	B	276	MET	0	-0.047	-0.038	11.194	0.017	0.017	0.000	0.000	0.000	0.000
275	B	277	ASN	0	-0.051	-0.029	16.868	0.019	0.019	0.000	0.000	0.000	0.000
276	B	278	GLY	0	0.009	0.018	18.762	0.012	0.012	0.000	0.000	0.000	0.000
277	B	279	ARG	1	0.865	0.960	12.025	0.276	0.276	0.000	0.000	0.000	0.000
278	B	280	THR	0	-0.010	-0.024	10.556	0.013	0.013	0.000	0.000	0.000	0.000
279	B	281	ILE	0	-0.010	0.001	7.423	0.044	0.044	0.000	0.000	0.000	0.000
280	B	282	LEU	0	-0.002	0.000	2.805	-1.423	-0.172	0.274	-0.325	-1.200	0.001
281	B	283	GLY	0	-0.039	-0.008	5.527	-0.345	-0.345	0.000	0.000	0.000	0.000
282	B	284	SER	0	0.006	0.004	7.663	0.166	0.166	0.000	0.000	0.000	0.000
283	B	285	ALA	0	0.011	-0.004	9.270	0.039	0.039	0.000	0.000	0.000	0.000
284	B	286	LEU	0	-0.038	-0.020	10.716	0.066	0.066	0.000	0.000	0.000	0.000
285	B	287	LEU	0	0.012	0.009	9.297	-0.116	-0.116	0.000	0.000	0.000	0.000
286	B	288	GLU	-1	-0.775	-0.879	4.646	-1.060	-0.991	-0.001	-0.003	-0.064	0.000
287	B	289	ASP	-1	-0.734	-0.837	7.213	-0.556	-0.556	0.000	0.000	0.000	0.000
288	B	290	GLU	-1	-0.835	-0.902	7.016	-0.330	-0.330	0.000	0.000	0.000	0.000
289	B	291	PHE	0	-0.016	-0.019	2.781	-4.704	-2.101	4.902	-1.603	-5.902	-0.018
290	B	292	THR	0	-0.020	-0.012	5.103	0.156	0.214	-0.001	-0.003	-0.053	0.000
291	B	293	PRO	0	0.050	-0.003	5.629	-0.371	-0.371	0.000	0.000	0.000	0.000
292	B	294	PHE	0	0.035	0.012	6.953	-0.080	-0.080	0.000	0.000	0.000	0.000
293	B	295	ASP	-1	-0.761	-0.822	4.509	-0.909	-0.809	-0.001	-0.007	-0.091	0.000
294	B	296	VAL	0	-0.006	-0.002	2.342	-2.110	-0.936	1.340	-0.706	-1.808	0.003
295	B	297	VAL	0	0.011	0.003	3.466	-0.282	-0.015	0.009	0.024	-0.301	-0.001
296	B	298	ARG	1	0.856	0.912	6.539	0.505	0.505	0.000	0.000	0.000	0.000
297	B	299	GLN	0	-0.082	-0.046	2.360	-2.428	0.483	1.669	-1.353	-3.227	-0.004
298	B	300	CYS	0	-0.110	-0.047	2.392	-0.532	0.039	2.207	-0.656	-2.122	-0.004
299	B	301	SER	-1	-0.937	-0.959	4.715	-0.065	-0.019	-0.001	-0.021	-0.024	0.000
300	B	401	HOH	0	-0.036	-0.039	17.838	0.000	0.000	0.000	0.000	0.000	0.000
301	B	403	HOH	0	0.022	0.021	9.394	-0.066	-0.066	0.000	0.000	0.000	0.000
302	B	404	HOH	0	-0.024	-0.033	23.935	0.003	0.003	0.000	0.000	0.000	0.000
303	B	405	HOH	0	-0.008	-0.031	5.692	-0.140	-0.140	0.000	0.000	0.000	0.000
304	B	406	HOH	0	-0.036	-0.040	31.131	0.001	0.001	0.000	0.000	0.000	0.000
305	B	407	HOH	0	-0.044	-0.040	19.482	-0.004	-0.004	0.000	0.000	0.000	0.000
306	B	408	HOH	0	-0.014	-0.014	33.027	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	409	HOH	0	0.006	-0.002	17.706	-0.009	-0.009	0.000	0.000	0.000	0.000
308	B	410	HOH	0	-0.008	-0.015	17.856	0.001	0.001	0.000	0.000	0.000	0.000
309	B	411	HOH	0	-0.015	-0.019	6.735	0.136	0.136	0.000	0.000	0.000	0.000
310	B	412	HOH	0	-0.056	-0.054	34.234	0.001	0.001	0.000	0.000	0.000	0.000
311	B	413	HOH	0	0.016	0.014	36.676	0.001	0.001	0.000	0.000	0.000	0.000
312	B	414	HOH	0	0.032	0.015	25.270	0.001	0.001	0.000	0.000	0.000	0.000
313	B	415	HOH	0	-0.002	-0.017	31.156	0.002	0.002	0.000	0.000	0.000	0.000
314	B	417	HOH	0	-0.063	-0.046	21.578	0.005	0.005	0.000	0.000	0.000	0.000
315	B	418	HOH	0	-0.024	-0.032	23.300	0.003	0.003	0.000	0.000	0.000	0.000
316	B	419	HOH	0	0.001	0.003	10.424	-0.065	-0.065	0.000	0.000	0.000	0.000
317	B	421	HOH	0	0.032	0.022	31.650	-0.002	-0.002	0.000	0.000	0.000	0.000
318	B	422	HOH	0	-0.002	-0.007	11.021	0.006	0.006	0.000	0.000	0.000	0.000
319	B	424	HOH	0	-0.063	-0.050	11.140	0.023	0.023	0.000	0.000	0.000	0.000
320	B	425	HOH	0	-0.021	-0.011	10.207	0.016	0.016	0.000	0.000	0.000	0.000
321	B	426	HOH	0	-0.041	-0.038	36.985	0.000	0.000	0.000	0.000	0.000	0.000
322	B	428	HOH	0	-0.015	-0.008	30.114	0.003	0.003	0.000	0.000	0.000	0.000
323	B	429	HOH	0	-0.014	-0.009	6.298	0.164	0.164	0.000	0.000	0.000	0.000

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