FMO DATABASE

FMODB ID: JM9V9

Calculation Name: 5REC-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 2-{[(1h-benzimidazol-2-yl)amino]methyl}phenol

ligand 3-letter code: T1J

PDB ID: 5REC

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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 the main chain for receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	349
LigandCharge	T1J=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4504723.397172
FMO2-HF: Nuclear repulsion	4379464.673971
FMO2-HF: Total energy	-125258.723201
FMO2-MP2: Total energy	-125611.342854

3D Structure

Snapshot

Ligand structure

T1J

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.
-201.880	-195.263	49.019	-24.625	-31.012	0.194

Interactive mode: IFIE and PIEDA for fragment #349(A:404:T1J )

Summations of interaction energy for fragment #349(A:404:T1J )

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.
-201.88	-195.263	49.019	-24.625	-31.012	-0.194

Interaction energy analysis for fragmet #349(A:404:T1J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.805 / q_NPA : 0.857

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].
1	A	1	SER	0	0.005	0.005	30.795	0.110	0.110	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.059	-0.023	29.357	0.172	0.172	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.003	-0.011	20.849	-0.126	-0.126	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.944	0.961	25.555	10.953	10.953	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.899	0.963	17.976	16.522	16.522	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.020	0.003	22.705	0.525	0.525	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.016	0.020	22.709	-0.604	-0.604	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.013	-0.009	20.424	0.421	0.421	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.008	25.394	0.144	0.144	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.025	28.063	-0.214	-0.214	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.023	0.027	29.058	0.047	0.047	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.873	0.936	29.456	9.723	9.723	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.046	0.031	25.820	0.121	0.121	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.790	-0.869	29.161	-9.290	-9.290	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.044	-0.006	32.053	0.188	0.188	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.048	-0.016	29.966	0.236	0.236	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.038	0.033	27.928	-0.231	-0.231	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.008	32.002	0.355	0.355	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.008	-0.017	32.999	-0.379	-0.379	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.018	-0.019	32.438	0.204	0.204	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.022	0.002	34.671	-0.137	-0.137	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.044	-0.008	35.535	0.169	0.169	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	-0.001	37.288	-0.089	-0.089	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.013	-0.007	38.610	0.130	0.130	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.031	0.010	32.525	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.022	0.012	35.128	0.125	0.125	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.050	-0.020	28.496	-0.251	-0.251	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.053	-0.030	28.763	0.616	0.616	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.007	29.273	-0.270	-0.270	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.008	25.460	0.094	0.094	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.013	-0.018	29.261	0.081	0.081	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	-0.007	26.962	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.788	-0.883	31.356	-9.082	-9.082	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.848	-0.895	34.159	-8.059	-8.059	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.004	-0.002	30.068	0.083	0.083	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.005	-0.002	31.546	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.001	0.003	25.727	-0.084	-0.084	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.032	0.010	27.563	0.119	0.119	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.033	24.817	-0.081	-0.081	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.838	0.891	23.259	12.595	12.595	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.037	-0.044	25.188	0.730	0.730	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.015	0.006	28.669	0.279	0.279	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.056	-0.037	31.343	0.381	0.381	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.094	-0.039	29.778	0.239	0.239	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.021	-0.002	33.142	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.033	-0.047	32.442	-0.235	-0.235	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.857	-0.930	32.499	-8.915	-8.915	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.782	-0.872	33.036	-9.027	-9.027	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.023	-0.003	26.619	-0.229	-0.229	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.001	0.025	28.459	-0.565	-0.565	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.092	-0.068	28.457	-0.667	-0.667	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.047	27.535	0.311	0.311	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.012	-0.017	28.731	-0.547	-0.547	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.031	25.833	0.502	0.502	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.821	-0.903	29.333	-9.501	-9.501	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.871	-0.924	31.739	-8.469	-8.469	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.061	-0.048	31.729	0.285	0.285	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.009	-0.009	31.409	0.206	0.206	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.006	0.016	34.671	0.258	0.258	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.850	0.936	37.697	7.880	7.880	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.869	0.958	35.936	8.531	8.531	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.022	0.007	38.916	0.091	0.091	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.044	0.025	38.990	-0.286	-0.286	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.043	0.024	40.097	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.033	-0.020	39.733	0.086	0.086	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.008	0.012	33.846	-0.144	-0.144	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.005	-0.001	38.204	0.173	0.173	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.019	0.020	35.974	-0.249	-0.249	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.022	-0.005	37.906	0.351	0.351	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.068	0.037	37.692	-0.281	-0.281	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.012	38.682	0.214	0.214	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.012	-0.015	40.701	-0.187	-0.187	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	-0.002	42.642	0.218	0.218	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.006	-0.010	41.691	-0.319	-0.319	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.017	0.012	37.534	0.123	0.123	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.893	0.948	41.429	6.593	6.593	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.011	0.016	37.342	-0.078	-0.078	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.060	-0.044	39.406	0.185	0.185	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.012	37.469	0.093	0.093	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.033	-0.025	34.052	-0.174	-0.174	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.014	0.012	30.838	0.037	0.037	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.000	0.020	26.732	-0.234	-0.234	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.020	0.023	22.191	0.577	0.577	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.044	-0.024	20.413	-0.156	-0.156	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.001	-0.008	20.118	0.413	0.413	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.002	0.008	22.675	0.069	0.069	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.017	25.025	0.205	0.205	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.886	0.946	26.611	10.202	10.202	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.013	30.008	0.277	0.277	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.828	0.914	33.673	7.982	7.982	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	0.001	35.785	0.193	0.193	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.863	-0.935	38.438	-7.012	-7.012	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.050	-0.021	40.360	0.180	0.180	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	-0.001	37.462	-0.204	-0.204	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.011	-0.015	33.575	0.445	0.445	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.009	0.000	36.924	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.877	0.935	35.907	8.049	8.049	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.013	0.020	31.707	-0.342	-0.342	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.054	-0.012	29.316	0.161	0.161	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.905	0.922	29.487	9.092	9.092	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.087	-0.063	25.440	-0.425	-0.425	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.961	0.976	21.900	12.199	12.199	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.026	0.018	20.534	-0.162	-0.162	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.011	16.419	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.831	0.897	10.976	19.667	19.667	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.017	11.766	-0.345	-0.345	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.032	0.004	6.447	-2.860	-2.860	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.016	0.008	4.018	1.723	1.917	0.001	-0.025	-0.170	0.000
109	A	109	GLY	0	0.008	-0.009	6.500	-1.436	-1.436	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.039	-0.006	8.537	4.087	4.087	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.014	-0.026	11.385	-0.291	-0.291	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.009	-0.006	13.900	0.505	0.505	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.032	0.026	17.688	0.050	0.050	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.020	0.013	19.768	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	0.009	22.375	0.327	0.327	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.043	0.043	26.034	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	-0.001	27.034	0.480	0.480	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.041	0.005	28.631	-0.305	-0.305	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	0.002	32.649	0.090	0.090	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.048	0.021	32.995	0.257	0.257	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.073	-0.025	33.957	0.161	0.161	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.005	-0.024	31.196	-0.227	-0.227	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.080	-0.035	30.311	0.178	0.178	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.037	0.006	29.450	0.150	0.150	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.010	25.187	-0.227	-0.227	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	-0.005	20.899	0.018	0.018	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.021	-0.010	18.661	0.419	0.419	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.001	16.250	0.294	0.294	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.032	0.015	11.804	0.210	0.210	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.027	8.954	0.198	0.198	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.714	0.812	8.975	26.162	26.162	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.002	0.000	3.365	-0.185	0.262	0.005	-0.094	-0.357	0.000
133	A	133	ASN	0	-0.012	0.030	5.312	-2.320	-2.320	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.015	-0.008	5.372	3.509	3.509	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.012	-0.004	9.662	2.923	2.923	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	-0.002	11.982	-1.356	-1.356	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.882	0.933	12.200	23.971	23.971	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.008	16.820	0.269	0.269	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.016	-0.014	20.055	0.231	0.231	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.015	-0.008	20.067	0.319	0.319	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.051	25.283	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.064	0.027	28.457	-0.433	-0.433	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.041	0.017	30.301	0.236	0.236	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.027	-0.019	26.627	-0.079	-0.079	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.023	0.003	25.273	-0.228	-0.228	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.056	0.012	25.005	0.493	0.493	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.034	-0.018	24.603	0.256	0.256	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.032	-0.023	22.300	-0.541	-0.541	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.023	-0.025	19.277	0.051	0.051	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.040	20.301	0.103	0.103	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.030	0.007	16.686	-0.238	-0.238	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.047	-0.019	20.775	0.378	0.378	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.930	-0.951	23.042	-12.019	-12.019	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.070	0.035	24.870	0.417	0.417	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.873	-0.930	28.637	-9.185	-9.185	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.009	0.003	25.035	0.197	0.197	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	0.003	24.310	-0.407	-0.407	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	0.004	20.021	0.135	0.135	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.077	0.035	20.558	-0.576	-0.576	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.000	0.029	15.660	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.026	0.015	15.793	-1.108	-1.108	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.022	0.040	18.256	0.921	0.921	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.047	0.018	20.112	-1.097	-1.097	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.021	-0.004	20.641	1.021	1.021	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.000	0.014	20.039	0.932	0.932	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.845	-0.905	20.655	-13.976	-13.976	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.032	-0.012	15.592	0.353	0.353	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.021	-0.002	18.944	0.310	0.310	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.040	-0.021	15.078	0.505	0.505	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.026	0.019	17.963	-0.310	-0.310	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.042	-0.005	14.568	-0.160	-0.160	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.025	16.896	0.089	0.089	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.038	0.012	16.015	-1.419	-1.419	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.002	16.217	1.314	1.314	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.029	-0.004	16.181	-0.953	-0.953	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.728	-0.847	15.652	-16.179	-16.179	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.021	17.524	0.489	0.489	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.970	-0.969	18.856	-12.856	-12.856	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.005	0.003	20.197	0.291	0.291	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.009	-0.012	15.599	0.186	0.186	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.047	0.011	15.352	-0.295	-0.295	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.056	-0.018	10.733	-1.196	-1.196	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.026	-0.001	9.983	0.107	0.107	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	-0.022	10.900	1.159	1.159	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.021	0.004	12.730	0.991	0.991	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.028	0.018	16.556	0.358	0.358	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.708	-0.807	19.901	-12.762	-12.762	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.892	0.951	23.041	12.327	12.327	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.001	-0.004	23.854	-0.559	-0.559	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.016	-0.020	21.577	0.557	0.557	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	-0.007	19.847	-0.424	-0.424	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.009	0.006	17.222	-1.026	-1.026	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	0.005	13.252	0.159	0.159	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.010	0.006	11.375	-0.596	-0.596	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.004	7.364	0.405	0.405	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.007	-0.017	2.828	1.640	2.810	0.233	-0.392	-1.011	0.002
197	A	197	ASP	-1	-0.800	-0.875	5.439	-32.757	-32.757	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.034	-0.031	2.833	4.317	6.481	3.267	-1.367	-4.065	0.006
199	A	199	THR	0	-0.002	-0.004	5.815	3.400	3.400	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.034	-0.010	6.113	-5.988	-5.988	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	-0.029	5.429	4.891	4.891	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.003	-0.001	8.269	3.253	3.253	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.000	-0.015	10.718	2.301	2.301	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.011	0.029	10.810	2.042	2.042	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.005	11.519	1.763	1.763	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.019	14.344	1.504	1.504	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.024	0.010	16.239	1.001	1.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	0.000	14.984	0.985	0.985	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.018	-0.040	17.542	0.585	0.585	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.023	0.010	20.464	0.806	0.806	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	0.000	21.435	0.765	0.765	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.011	22.143	0.708	0.708	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.007	0.003	23.927	0.647	0.647	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.051	-0.034	25.841	0.895	0.895	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.013	-0.001	27.715	0.272	0.272	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.832	-0.904	24.395	-11.418	-11.418	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.857	0.898	24.430	10.142	10.142	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.026	-0.012	20.574	-0.069	-0.069	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.001	-0.003	19.685	0.070	0.070	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.019	0.000	20.972	-0.471	-0.471	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.006	0.010	18.645	0.706	0.706	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.931	0.954	22.668	10.125	10.125	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.060	-0.023	19.728	0.442	0.442	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.055	-0.004	19.038	-0.377	-0.377	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.032	-0.040	13.855	-0.392	-0.392	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.034	0.017	15.163	0.213	0.213	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.036	11.097	-0.650	-0.650	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.004	-0.002	10.561	-2.284	-2.284	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.812	-0.871	10.787	-18.787	-18.787	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.040	0.018	7.564	-0.813	-0.813	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.020	-0.004	6.713	-3.576	-3.576	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.039	-0.005	6.124	-3.134	-3.134	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.005	-0.002	7.457	-0.998	-0.998	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	0.002	4.652	-0.596	-0.506	0.000	-0.008	-0.082	0.000
235	A	235	MET	0	0.011	0.003	2.327	-6.661	-4.843	1.066	-0.969	-1.915	0.004
236	A	236	LYS	1	0.895	0.968	3.381	18.980	19.830	0.039	-0.173	-0.716	-0.003
237	A	237	TYR	0	-0.009	-0.014	5.381	2.224	2.224	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.034	-0.015	2.236	-5.537	-3.832	3.984	-2.602	-3.087	-0.008
239	A	239	TYR	0	0.044	0.023	3.103	3.848	3.780	0.089	0.905	-0.926	-0.003
240	A	240	GLU	-1	-0.749	-0.806	1.668	-162.684	-167.889	37.383	-18.225	-13.952	-0.197
241	A	241	PRO	0	0.005	0.020	2.448	5.774	7.914	1.733	-0.820	-3.053	0.012
242	A	242	LEU	0	-0.012	0.003	4.652	-0.386	-0.300	0.000	-0.012	-0.075	0.000
243	A	243	THR	0	0.033	0.002	7.654	1.991	1.991	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.018	-0.024	10.478	0.419	0.419	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.920	10.535	-21.466	-21.466	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.007	-0.002	6.488	1.278	1.278	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.005	0.007	12.015	0.999	0.999	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.848	-0.912	15.452	-15.666	-15.666	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.056	-0.026	12.098	0.879	0.879	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.023	-0.006	13.937	0.700	0.700	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.045	0.037	17.647	0.787	0.787	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.031	-0.031	20.112	0.636	0.636	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.015	18.943	0.515	0.515	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.023	20.718	0.527	0.527	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.021	-0.016	22.449	0.511	0.511	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.043	-0.016	25.775	0.478	0.478	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.033	-0.040	23.665	0.321	0.321	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.014	26.175	0.262	0.262	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	0.008	20.712	0.072	0.072	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.076	0.065	21.438	-0.564	-0.564	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.021	15.106	-0.334	-0.334	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.023	-0.016	14.476	-0.864	-0.864	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.780	-0.874	16.689	-13.657	-13.657	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.012	0.023	16.258	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.070	-0.045	12.670	-0.994	-0.994	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.019	0.025	13.547	-0.779	-0.779	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.024	0.002	16.033	0.456	0.456	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.004	0.002	10.184	0.125	0.125	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.847	0.928	12.092	17.056	17.056	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.831	-0.907	13.132	-14.968	-14.968	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.010	0.017	14.935	0.515	0.515	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.072	-0.025	8.491	0.016	0.016	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.106	-0.048	12.381	-0.328	-0.328	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.069	-0.045	14.383	0.968	0.968	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.040	0.034	16.018	0.684	0.684	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.022	-0.017	17.127	0.350	0.350	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.094	-0.039	19.776	0.951	0.951	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.030	0.017	22.319	0.493	0.493	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.891	0.973	23.088	11.999	11.999	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.015	0.001	22.442	-0.304	-0.304	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.030	-0.004	18.794	0.368	0.368	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.017	-0.007	21.611	-0.364	-0.364	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.005	24.005	-0.113	-0.113	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.007	-0.014	19.269	0.162	0.162	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.003	20.511	0.153	0.153	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.062	-0.021	15.149	-0.339	-0.339	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.009	-0.022	12.408	0.522	0.522	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.761	-0.815	13.862	-17.777	-17.777	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.729	-0.816	10.493	-27.537	-27.537	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.785	-0.876	12.323	-22.431	-22.431	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.031	-0.006	14.794	1.453	1.453	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	-0.005	12.932	-0.723	-0.723	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	-0.003	13.726	1.154	1.154	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.012	14.117	0.973	0.973	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.689	-0.771	17.144	-16.056	-16.056	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.003	18.816	0.865	0.865	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.026	20.820	0.751	0.751	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.886	0.965	18.884	14.952	14.952	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.004	-0.016	23.515	0.841	0.841	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.069	-0.037	24.327	0.402	0.402	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.107	-0.061	26.113	0.461	0.461	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.002	-0.004	27.778	0.425	0.425	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.082	-0.046	25.805	0.265	0.265	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.919	-0.952	28.466	-10.162	-10.162	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.010	-0.035	16.125	0.009	0.009	0.000	0.000	0.000	0.000
306	A	509	HOH	0	0.014	0.012	14.316	0.008	0.008	0.000	0.000	0.000	0.000
307	A	511	HOH	0	-0.012	-0.023	15.963	0.108	0.108	0.000	0.000	0.000	0.000
308	A	514	HOH	0	-0.004	-0.006	26.637	0.150	0.150	0.000	0.000	0.000	0.000
309	A	534	HOH	0	-0.025	-0.021	17.509	0.338	0.338	0.000	0.000	0.000	0.000
310	A	535	HOH	0	-0.040	-0.028	2.684	-0.724	0.502	1.219	-0.843	-1.603	-0.007
311	A	538	HOH	0	-0.060	-0.055	32.678	0.079	0.079	0.000	0.000	0.000	0.000
312	A	544	HOH	0	-0.057	-0.049	32.847	0.077	0.077	0.000	0.000	0.000	0.000
313	A	551	HOH	0	-0.027	-0.040	17.829	0.449	0.449	0.000	0.000	0.000	0.000
314	A	561	HOH	0	-0.009	-0.029	26.553	-0.152	-0.152	0.000	0.000	0.000	0.000
315	A	564	HOH	0	0.010	0.001	40.910	0.019	0.019	0.000	0.000	0.000	0.000
316	A	574	HOH	0	-0.060	-0.058	16.655	-0.071	-0.071	0.000	0.000	0.000	0.000
317	A	577	HOH	0	-0.005	-0.006	25.154	-0.117	-0.117	0.000	0.000	0.000	0.000
318	A	584	HOH	0	-0.044	-0.033	18.722	0.074	0.074	0.000	0.000	0.000	0.000
319	A	586	HOH	0	-0.043	-0.034	41.352	-0.021	-0.021	0.000	0.000	0.000	0.000
320	A	587	HOH	0	-0.012	-0.017	10.475	-0.364	-0.364	0.000	0.000	0.000	0.000
321	A	593	HOH	0	-0.017	-0.009	38.577	-0.012	-0.012	0.000	0.000	0.000	0.000
322	A	598	HOH	0	-0.023	-0.020	36.345	0.099	0.099	0.000	0.000	0.000	0.000
323	A	599	HOH	0	-0.028	-0.035	17.687	0.132	0.132	0.000	0.000	0.000	0.000
324	A	605	HOH	0	-0.010	-0.014	20.305	0.153	0.153	0.000	0.000	0.000	0.000
325	A	606	HOH	0	-0.040	-0.045	13.754	0.293	0.293	0.000	0.000	0.000	0.000
326	A	615	HOH	0	-0.023	-0.018	20.253	-0.071	-0.071	0.000	0.000	0.000	0.000
327	A	622	HOH	0	-0.028	-0.051	15.312	0.127	0.127	0.000	0.000	0.000	0.000
328	A	623	HOH	0	-0.005	-0.004	43.697	-0.067	-0.067	0.000	0.000	0.000	0.000
329	A	632	HOH	0	-0.015	-0.025	13.567	0.656	0.656	0.000	0.000	0.000	0.000
330	A	635	HOH	0	-0.043	-0.044	24.182	0.225	0.225	0.000	0.000	0.000	0.000
331	A	638	HOH	0	0.000	-0.010	17.790	-0.197	-0.197	0.000	0.000	0.000	0.000
332	A	640	HOH	0	0.008	-0.004	17.727	-0.024	-0.024	0.000	0.000	0.000	0.000
333	A	645	HOH	0	-0.007	-0.003	43.374	0.006	0.006	0.000	0.000	0.000	0.000
334	A	646	HOH	0	-0.001	-0.008	20.191	0.160	0.160	0.000	0.000	0.000	0.000
335	A	647	HOH	0	-0.025	-0.027	18.920	0.301	0.301	0.000	0.000	0.000	0.000
336	A	649	HOH	0	-0.002	-0.005	17.493	0.249	0.249	0.000	0.000	0.000	0.000
337	A	662	HOH	0	-0.037	-0.034	26.938	0.008	0.008	0.000	0.000	0.000	0.000
338	A	663	HOH	0	-0.016	-0.011	21.491	0.288	0.288	0.000	0.000	0.000	0.000
339	A	670	HOH	0	-0.059	-0.045	34.169	0.096	0.096	0.000	0.000	0.000	0.000
340	A	672	HOH	0	0.004	-0.006	14.428	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	678	HOH	0	0.016	-0.001	19.058	-0.090	-0.090	0.000	0.000	0.000	0.000
342	A	704	HOH	0	-0.001	-0.010	6.882	-0.124	-0.124	0.000	0.000	0.000	0.000
343	A	750	HOH	0	0.006	0.000	28.178	0.076	0.076	0.000	0.000	0.000	0.000
344	A	789	HOH	0	-0.016	-0.023	5.185	1.963	1.963	0.000	0.000	0.000	0.000
345	A	799	HOH	0	0.012	0.007	44.548	-0.031	-0.031	0.000	0.000	0.000	0.000
346	A	814	HOH	0	0.021	0.014	48.450	-0.029	-0.029	0.000	0.000	0.000	0.000
347	A	824	HOH	0	0.035	0.027	18.620	0.096	0.096	0.000	0.000	0.000	0.000
348	A	826	HOH	0	0.008	0.002	6.885	-1.624	-1.624	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #349(A:404:T1J )