FMO DATABASE

FMODB ID: 1444Z

Calculation Name: 6M2N-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5,6,7-trihydroxy-2-phenyl-4h-chromen-4-one

ligand 3-letter code: 3WL

PDB ID: 6M2N

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2021-10-07

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

DOI:

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	332
LigandCharge	3WL=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4439063.9631
FMO2-HF: Nuclear repulsion	4314150.129945
FMO2-HF: Total energy	-124913.833155
FMO2-MP2: Total energy	-125265.492609

3D Structure

Snapshot

Ligand structure

3WL

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.
-40.737	-25.043	66.782	-22.212	-60.265	-0.178

Interactive mode: IFIE and PIEDA for fragment #332(A:401:3WL )

Summations of interaction energy for fragment #332(A:401:3WL )

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.
-40.737	-25.043	66.782	-22.212	-60.265	0.178

Interaction energy analysis for fragmet #332(A:401:3WL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.823 / q_NPA : -0.921

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	0.025	0.017	36.541	-0.099	-0.099	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.050	-0.021	33.381	0.158	0.158	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.021	-0.006	28.078	0.017	0.017	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.928	0.956	25.962	-11.340	-11.340	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.931	0.960	19.290	-16.111	-16.111	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.025	0.005	22.437	0.378	0.378	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.027	0.015	19.079	0.039	0.039	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.010	20.538	-0.865	-0.865	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.007	-0.016	20.849	0.550	0.550	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.014	17.747	-0.097	-0.097	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.031	19.229	0.407	0.407	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.850	0.899	21.069	-11.747	-11.747	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.035	0.018	15.383	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.850	-0.909	16.432	16.459	16.459	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.084	-0.032	17.095	0.198	0.198	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.021	-0.008	17.026	-0.771	-0.771	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.034	0.033	10.717	0.370	0.370	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.009	0.002	12.577	-1.181	-1.181	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.028	0.018	9.180	3.312	3.312	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.003	-0.005	8.999	-2.320	-2.320	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.015	-0.010	8.322	2.330	2.330	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.021	9.390	-2.372	-2.372	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.022	0.016	9.715	0.988	0.988	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.007	-0.010	9.503	-1.106	-1.106	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.016	0.012	4.141	1.325	1.501	0.000	-0.015	-0.160	0.000
26	A	26	THR	0	0.000	0.000	5.703	-3.579	-3.579	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.035	-0.002	3.154	3.798	5.183	0.098	-0.504	-0.979	0.004
28	A	28	ASN	0	-0.010	-0.010	4.935	-9.879	-9.714	-0.001	-0.007	-0.157	0.000
29	A	29	GLY	0	0.002	-0.002	7.491	1.278	1.278	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	-0.004	10.725	-0.700	-0.700	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.033	-0.028	13.886	-0.589	-0.589	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.004	-0.006	16.994	-0.362	-0.362	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.800	-0.897	20.201	12.532	12.532	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.844	-0.905	22.195	12.412	12.412	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.001	18.172	0.060	0.060	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.005	13.243	0.282	0.282	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.014	0.013	14.039	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.011	8.792	0.218	0.218	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.054	0.034	6.164	-2.864	-2.864	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.807	0.878	7.155	-22.439	-22.439	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.036	-0.023	2.578	-15.433	-9.310	4.536	-2.498	-8.162	0.015
42	A	42	VAL	0	0.026	0.009	3.756	-0.864	-0.257	0.010	-0.154	-0.462	-0.001
43	A	43	ILE	0	-0.071	-0.039	6.381	-1.848	-1.848	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.045	-0.006	2.417	-2.993	-2.047	0.794	-0.325	-1.415	0.000
45	A	45	THR	0	-0.042	-0.052	4.470	1.003	1.132	-0.001	-0.008	-0.121	0.000
46	A	46	SER	0	0.031	-0.001	5.240	1.607	1.607	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.959	-0.974	7.447	18.829	18.829	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.837	-0.885	5.102	18.208	18.208	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.003	0.003	2.427	-3.563	-1.882	5.528	-1.763	-5.446	0.010
50	A	50	LEU	0	0.002	0.019	3.332	-0.683	-0.130	0.091	0.132	-0.776	-0.002
51	A	51	ASN	0	-0.005	-0.012	5.910	-0.184	-0.184	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.054	0.055	3.020	-1.337	-0.994	0.031	-0.068	-0.306	0.000
53	A	53	ASN	0	0.028	0.013	6.210	0.208	0.208	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.070	-0.010	3.388	-0.817	-0.108	0.044	-0.200	-0.552	0.000
55	A	55	GLU	-1	-0.932	-0.949	9.143	13.106	13.106	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.844	-0.890	12.197	13.349	13.349	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.003	-0.011	6.921	-0.265	-0.265	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.031	-0.027	11.069	0.077	0.077	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.017	0.020	12.827	-0.405	-0.405	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.764	0.865	13.357	-14.064	-14.064	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.862	0.956	9.585	-18.451	-18.451	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.025	-0.006	15.480	-0.328	-0.328	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.051	0.014	17.244	0.991	0.991	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.004	0.011	18.548	0.157	0.157	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.040	-0.013	14.710	-0.172	-0.172	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.018	0.012	11.421	1.038	1.038	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.019	0.001	13.805	-1.062	-1.062	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.041	0.015	13.041	1.440	1.440	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.064	-0.043	13.869	-0.771	-0.771	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.038	0.021	14.355	1.105	1.105	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.010	16.015	-1.040	-1.040	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.004	-0.010	17.235	0.759	0.759	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.016	0.007	19.915	-0.330	-0.330	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.032	0.016	18.513	0.302	0.302	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.017	-0.001	17.671	-0.679	-0.679	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.938	0.967	18.986	-11.429	-11.429	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.014	16.787	-0.217	-0.217	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.044	-0.031	20.220	-0.452	-0.452	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.018	-0.021	21.141	-0.586	-0.586	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.020	0.009	15.922	0.693	0.693	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.002	0.007	16.875	-0.596	-0.596	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.021	0.022	11.575	1.410	1.410	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.015	0.020	14.694	-1.130	-1.130	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.045	-0.014	13.802	0.566	0.566	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.021	0.007	8.755	-0.726	-0.726	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.024	10.004	2.627	2.627	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.044	-0.028	10.882	-1.795	-1.795	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.900	0.944	13.107	-14.795	-14.795	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.011	-0.018	13.071	-1.010	-1.010	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.859	0.928	17.153	-12.037	-12.037	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.000	-0.011	18.207	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.878	-0.952	21.254	11.099	11.099	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.101	-0.043	23.175	-0.459	-0.459	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.036	0.013	22.985	0.524	0.524	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.017	19.640	-0.827	-0.827	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.000	0.010	22.868	-0.207	-0.207	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.894	0.946	21.224	-13.814	-13.814	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.025	0.014	22.500	0.639	0.639	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.043	-0.008	22.055	-0.633	-0.633	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.932	0.964	24.900	-10.565	-10.565	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.049	-0.036	21.914	0.500	0.500	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.957	0.974	23.129	-12.457	-12.457	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.015	0.019	18.836	0.585	0.585	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.018	-0.016	20.393	-0.814	-0.814	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.835	0.899	15.995	-16.618	-16.618	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.045	-0.011	17.015	-0.844	-0.844	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.039	0.002	20.189	0.718	0.718	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.001	-0.014	19.866	0.284	0.284	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.005	0.000	20.474	-0.826	-0.826	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.003	0.003	21.109	-0.246	-0.246	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.025	-0.035	19.458	0.848	0.848	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	0.003	12.912	-0.194	-0.194	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.010	17.015	0.032	0.032	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.010	10.287	0.407	0.407	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.011	0.008	12.942	-1.046	-1.046	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.048	0.045	9.225	1.726	1.726	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	-0.012	8.359	-3.787	-3.787	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.012	-0.019	5.482	5.795	5.795	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.020	-0.016	6.837	-2.066	-2.066	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.022	0.016	8.626	-2.299	-2.299	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.026	10.664	-2.472	-2.472	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.003	-0.009	11.289	1.964	1.964	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.026	11.067	-1.297	-1.297	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.005	13.048	-1.424	-1.424	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.015	13.679	1.269	1.269	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	0.010	9.670	-1.026	-1.026	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.028	0.020	16.073	0.983	0.983	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.013	-0.002	13.716	1.120	1.120	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.039	0.020	16.315	-1.107	-1.107	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.001	0.037	13.778	1.402	1.402	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.737	0.835	15.838	-17.636	-17.636	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.052	0.024	18.025	0.472	0.472	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.069	-0.019	15.607	0.370	0.370	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.016	-0.022	15.348	0.823	0.823	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.009	-0.001	11.435	1.640	1.640	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.003	9.784	-2.081	-2.081	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.903	0.947	11.158	-15.835	-15.835	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.014	0.015	10.125	-1.732	-1.732	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.039	-0.024	9.915	0.079	0.079	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.004	-0.001	4.403	-2.302	-2.108	-0.001	-0.007	-0.187	0.000
141	A	141	LEU	0	0.069	0.051	5.625	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.041	0.012	2.866	14.306	18.252	0.792	-1.527	-3.211	0.005
143	A	143	GLY	0	0.044	0.024	1.874	-10.664	-12.556	9.200	-3.381	-3.926	0.015
144	A	144	SER	0	0.002	0.006	2.492	-2.867	-5.771	1.668	3.257	-2.021	0.002
145	A	145	CYS	0	-0.042	0.017	2.034	-26.890	-33.228	30.017	-9.935	-13.744	0.071
146	A	146	GLY	0	0.019	0.007	3.913	-6.619	-6.271	0.022	-0.189	-0.180	0.002
147	A	147	SER	0	-0.063	-0.039	6.608	-5.953	-5.953	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.011	-0.013	8.622	1.081	1.081	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.028	11.825	-0.222	-0.222	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.040	-0.040	14.024	-0.867	-0.867	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.029	0.001	17.709	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.022	21.285	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.867	-0.926	24.084	11.980	11.980	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.001	-0.011	27.652	-0.140	-0.140	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.894	-0.944	27.675	10.640	10.640	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.061	-0.016	25.730	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.005	-0.005	19.826	0.035	0.035	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.007	0.003	22.091	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.054	0.011	16.414	0.520	0.520	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.002	0.011	16.205	-0.700	-0.700	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.005	0.024	7.673	-1.156	-1.156	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.034	9.370	-0.548	-0.548	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.001	0.005	2.215	-21.736	-19.767	1.773	-1.381	-2.361	0.020
164	A	164	HIS	0	0.015	-0.030	5.502	2.358	2.358	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.004	0.014	2.298	-1.859	2.204	5.546	-3.997	-5.613	0.027
166	A	166	GLU	-1	-0.860	-0.920	2.178	32.841	31.590	2.511	1.820	-3.081	0.022
167	A	167	LEU	0	-0.031	-0.011	4.145	-4.008	-3.776	0.000	-0.032	-0.200	0.000
168	A	168	PRO	0	0.008	0.002	7.137	-0.274	-0.274	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.074	-0.049	9.343	-2.157	-2.157	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.016	9.077	-2.085	-2.085	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.047	0.000	9.820	0.298	0.298	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.008	-0.022	5.532	1.509	1.509	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.048	0.020	6.939	-5.507	-5.507	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	0.001	7.223	6.136	6.136	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.040	-0.014	9.391	-2.224	-2.224	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.764	-0.869	12.475	18.578	18.578	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.023	14.450	1.116	1.116	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.961	-0.969	16.317	14.028	14.028	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.010	0.001	13.499	-0.560	-0.560	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.003	-0.018	12.648	0.685	0.685	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.084	0.026	6.539	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.067	-0.014	12.410	-2.802	-2.802	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.066	0.030	12.828	1.440	1.440	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.066	-0.028	13.465	0.071	0.071	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.024	-0.011	8.260	-0.106	-0.106	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.005	-0.006	6.098	-1.070	-1.070	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.744	-0.835	3.662	26.985	27.846	0.022	-0.273	-0.610	0.001
188	A	188	ARG	1	0.861	0.924	2.456	-22.116	-20.733	1.573	-0.868	-2.088	-0.005
189	A	189	GLN	0	0.033	0.009	2.771	-1.880	0.142	2.514	-0.235	-4.301	-0.008
190	A	190	THR	0	-0.040	-0.023	3.838	-1.047	-0.839	0.015	-0.052	-0.171	0.000
191	A	191	ALA	0	-0.003	-0.004	7.019	1.570	1.570	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.015	0.013	5.556	-2.227	-2.227	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.019	-0.005	10.106	1.132	1.132	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.015	12.823	-0.514	-0.514	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.016	0.013	14.388	-0.864	-0.864	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.016	-0.001	17.704	0.578	0.578	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.793	-0.886	17.904	16.677	16.677	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.035	-0.020	19.804	-0.917	-0.917	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.009	0.014	22.430	0.659	0.659	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.005	0.001	20.822	-0.458	-0.458	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.012	-0.028	25.340	-0.126	-0.126	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.013	0.001	27.881	-0.237	-0.237	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.019	-0.023	23.757	-0.627	-0.627	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	0.020	27.691	-0.176	-0.176	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.002	29.524	-0.288	-0.288	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.031	0.020	29.888	-0.291	-0.291	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.016	-0.009	28.817	-0.241	-0.241	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.017	0.002	30.937	-0.193	-0.193	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.018	-0.028	34.314	-0.205	-0.205	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.021	0.014	32.379	-0.234	-0.234	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	-0.005	34.363	-0.120	-0.120	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.004	0.012	35.865	-0.229	-0.229	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.014	36.142	-0.197	-0.197	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.063	-0.056	34.650	-0.197	-0.197	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.002	0.013	38.401	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.889	-0.954	38.767	7.948	7.948	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.933	0.945	40.136	-7.122	-7.122	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.078	-0.031	37.236	-0.191	-0.191	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.034	0.014	38.026	-0.094	-0.094	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.020	0.012	40.593	0.035	0.035	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.004	-0.017	42.730	-0.170	-0.170	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.931	0.957	45.563	-6.285	-6.285	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.074	-0.024	45.607	-0.167	-0.167	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.068	0.012	44.866	0.124	0.124	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.033	40.794	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.016	0.010	43.683	0.083	0.083	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.103	0.042	36.954	0.091	0.091	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.003	0.003	38.874	0.332	0.332	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.787	-0.858	39.587	7.439	7.439	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.041	-0.018	33.904	0.054	0.054	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.036	0.009	34.823	0.363	0.363	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.020	-0.010	35.115	0.185	0.185	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.059	-0.029	36.714	0.054	0.054	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.041	0.019	32.727	0.166	0.166	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.013	0.008	30.381	0.183	0.183	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.884	0.951	31.152	-8.136	-8.136	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.049	-0.031	31.101	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.046	-0.021	23.849	0.163	0.163	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.006	-0.004	26.546	0.543	0.543	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.871	-0.940	24.740	12.450	12.450	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.036	0.000	27.873	-0.399	-0.399	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.012	30.666	0.225	0.225	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.018	-0.011	31.824	-0.372	-0.372	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.029	34.460	-0.059	-0.059	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.857	-0.919	33.152	9.270	9.270	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.009	0.008	28.543	-0.226	-0.226	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.037	-0.021	33.139	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.837	-0.914	36.684	8.145	8.145	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.044	-0.020	31.053	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.064	-0.030	32.565	0.062	0.062	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.027	35.645	-0.203	-0.203	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.003	-0.017	36.668	-0.203	-0.203	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.035	0.019	33.172	-0.122	-0.122	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.067	-0.041	37.857	-0.189	-0.189	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.021	40.531	-0.210	-0.210	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.058	-0.022	38.728	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.005	-0.019	39.597	-0.160	-0.160	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.017	0.028	42.628	-0.154	-0.154	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	0.006	41.410	-0.141	-0.141	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.075	0.069	41.986	0.200	0.200	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.071	0.034	37.270	0.077	0.077	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.003	-0.011	39.323	0.166	0.166	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.792	-0.882	41.351	7.145	7.145	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.008	0.010	36.863	0.008	0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.084	-0.042	37.259	0.230	0.230	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.024	-0.017	38.320	0.087	0.087	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.017	-0.005	39.286	0.073	0.073	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.033	0.008	32.504	0.071	0.071	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.863	0.934	36.317	-7.717	-7.717	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.840	-0.879	38.247	7.498	7.498	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.016	0.006	35.105	0.014	0.014	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.020	31.698	0.132	0.132	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.069	0.001	35.339	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.005	0.008	38.477	-0.139	-0.139	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.043	0.045	35.342	0.013	0.013	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.003	0.015	31.993	-0.231	-0.231	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.039	-0.017	37.211	-0.200	-0.200	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.018	0.005	37.646	-0.179	-0.179	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.866	0.953	37.899	-7.927	-7.927	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.025	-0.024	33.222	0.243	0.243	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.028	0.010	33.027	-0.286	-0.286	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.015	-0.007	31.268	0.322	0.322	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.022	0.002	30.503	0.324	0.324	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	-0.032	26.951	0.268	0.268	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.035	-0.004	29.405	-0.405	-0.405	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.039	-0.012	25.287	-0.114	-0.114	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.002	-0.007	28.491	-0.207	-0.207	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.846	-0.893	24.282	13.510	13.510	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.838	22.612	13.858	13.858	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.783	-0.867	18.393	18.037	18.037	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.021	-0.008	22.462	0.322	0.322	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.010	-0.006	24.021	-0.531	-0.531	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.008	26.665	-0.182	-0.182	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.001	0.007	27.334	-0.328	-0.328	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.775	-0.860	24.607	13.163	13.163	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.032	-0.013	27.757	-0.151	-0.151	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.004	-0.001	30.715	-0.237	-0.237	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.861	0.953	23.997	-12.804	-12.804	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.037	-0.020	27.376	-0.153	-0.153	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.059	-0.015	31.015	-0.111	-0.111	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.017	0.016	34.338	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.041	0.021	37.885	0.050	0.050	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.046	-0.028	40.354	-0.160	-0.160	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.009	0.003	41.588	0.230	0.230	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.073	-0.024	42.000	-0.221	-0.221	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.948	-0.969	43.772	6.812	6.812	0.000	0.000	0.000	0.000
307	A	501	HOH	0	0.005	-0.001	45.223	0.005	0.005	0.000	0.000	0.000	0.000
308	A	504	HOH	0	-0.025	-0.032	18.041	0.302	0.302	0.000	0.000	0.000	0.000
309	A	507	HOH	0	-0.070	-0.056	41.203	0.068	0.068	0.000	0.000	0.000	0.000
310	A	508	HOH	0	-0.010	-0.018	38.632	0.080	0.080	0.000	0.000	0.000	0.000
311	A	509	HOH	0	-0.032	-0.032	17.497	-0.227	-0.227	0.000	0.000	0.000	0.000
312	A	510	HOH	0	0.000	-0.011	27.788	-0.099	-0.099	0.000	0.000	0.000	0.000
313	A	511	HOH	0	-0.023	-0.033	11.637	1.071	1.071	0.000	0.000	0.000	0.000
314	A	513	HOH	0	-0.003	-0.015	26.631	0.203	0.203	0.000	0.000	0.000	0.000
315	A	514	HOH	0	-0.014	-0.023	39.157	-0.051	-0.051	0.000	0.000	0.000	0.000
316	A	515	HOH	0	-0.013	-0.009	8.872	0.427	0.427	0.000	0.000	0.000	0.000
317	A	516	HOH	0	-0.043	-0.043	15.781	0.584	0.584	0.000	0.000	0.000	0.000
318	A	520	HOH	0	-0.017	-0.020	4.541	-2.288	-2.252	0.000	-0.002	-0.035	0.000
319	A	522	HOH	0	0.035	0.027	51.909	0.001	0.001	0.000	0.000	0.000	0.000
320	A	524	HOH	0	-0.005	-0.023	11.406	0.219	0.219	0.000	0.000	0.000	0.000
321	A	525	HOH	0	-0.027	-0.027	12.554	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	527	HOH	0	-0.022	-0.029	44.513	0.032	0.032	0.000	0.000	0.000	0.000
323	A	531	HOH	0	-0.033	-0.024	9.948	0.190	0.190	0.000	0.000	0.000	0.000
324	A	534	HOH	0	-0.030	-0.034	43.712	0.072	0.072	0.000	0.000	0.000	0.000
325	A	535	HOH	0	-0.043	-0.037	46.121	-0.039	-0.039	0.000	0.000	0.000	0.000
326	A	536	HOH	0	-0.020	-0.022	41.566	-0.058	-0.058	0.000	0.000	0.000	0.000
327	A	537	HOH	0	-0.016	-0.011	23.644	0.017	0.017	0.000	0.000	0.000	0.000
328	A	541	HOH	0	-0.031	-0.030	15.065	0.133	0.133	0.000	0.000	0.000	0.000
329	A	542	HOH	0	-0.028	-0.027	14.330	-0.354	-0.354	0.000	0.000	0.000	0.000
330	A	543	HOH	0	-0.006	-0.011	42.841	0.021	0.021	0.000	0.000	0.000	0.000
331	A	544	HOH	0	-0.004	-0.009	41.120	0.075	0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #332(A:401:3WL )