FMO DATABASE

FMODB ID: 6666Z

Calculation Name: 6M2N-D-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: D

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	328
LigandCharge	3WL=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4446171.201033
FMO2-HF: Nuclear repulsion	4321560.939242
FMO2-HF: Total energy	-124610.26179
FMO2-MP2: Total energy	-124961.194321

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.
-69.999	-54.584	55.561	-19.576	-51.404	-0.183

Interactive mode: IFIE and PIEDA for fragment #328(D:401:3WL )

Summations of interaction energy for fragment #328(D: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.
-69.999	-54.584	55.561	-19.576	-51.404	0.183

Interaction energy analysis for fragmet #328(D:401:3WL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.817 / q_NPA : -0.924

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	D	1	SER	0	0.041	0.019	36.170	-0.178	-0.178	0.000	0.000	0.000	0.000
2	D	2	GLY	0	-0.072	-0.028	33.072	0.135	0.135	0.000	0.000	0.000	0.000
3	D	3	PHE	0	0.037	0.009	28.054	0.018	0.018	0.000	0.000	0.000	0.000
4	D	4	ARG	1	0.886	0.941	25.714	-11.713	-11.713	0.000	0.000	0.000	0.000
5	D	5	LYS	1	0.846	0.910	19.536	-15.791	-15.791	0.000	0.000	0.000	0.000
6	D	6	MET	0	-0.022	0.005	22.371	0.309	0.309	0.000	0.000	0.000	0.000
7	D	7	ALA	0	0.011	-0.003	18.941	0.083	0.083	0.000	0.000	0.000	0.000
8	D	8	PHE	0	-0.008	-0.013	20.437	-0.840	-0.840	0.000	0.000	0.000	0.000
9	D	9	PRO	0	0.008	-0.008	20.698	0.581	0.581	0.000	0.000	0.000	0.000
10	D	10	SER	0	0.001	-0.026	17.767	-0.020	-0.020	0.000	0.000	0.000	0.000
11	D	11	GLY	0	0.028	0.022	19.229	0.430	0.430	0.000	0.000	0.000	0.000
12	D	12	LYS	1	0.847	0.917	21.453	-11.727	-11.727	0.000	0.000	0.000	0.000
13	D	13	VAL	0	0.045	0.032	15.432	-0.041	-0.041	0.000	0.000	0.000	0.000
14	D	14	GLU	-1	-0.836	-0.899	16.688	16.640	16.640	0.000	0.000	0.000	0.000
15	D	15	GLY	0	-0.085	-0.025	17.460	0.385	0.385	0.000	0.000	0.000	0.000
16	D	16	CYS	0	-0.029	-0.011	17.465	-0.867	-0.867	0.000	0.000	0.000	0.000
17	D	17	MET	0	-0.053	0.011	10.960	0.451	0.451	0.000	0.000	0.000	0.000
18	D	18	VAL	0	-0.016	-0.003	12.512	-1.143	-1.143	0.000	0.000	0.000	0.000
19	D	19	GLN	0	-0.010	-0.023	8.932	3.587	3.587	0.000	0.000	0.000	0.000
20	D	20	VAL	0	-0.008	-0.014	8.603	-2.194	-2.194	0.000	0.000	0.000	0.000
21	D	21	THR	0	0.034	0.017	7.588	3.033	3.033	0.000	0.000	0.000	0.000
22	D	22	CYS	0	-0.057	-0.017	8.726	-2.085	-2.085	0.000	0.000	0.000	0.000
23	D	23	GLY	0	0.031	0.026	9.691	0.547	0.547	0.000	0.000	0.000	0.000
24	D	24	THR	0	-0.043	-0.034	9.415	-0.558	-0.558	0.000	0.000	0.000	0.000
25	D	25	THR	0	-0.019	-0.007	5.073	1.445	1.445	0.000	0.000	0.000	0.000
26	D	26	THR	0	0.015	0.002	5.035	-1.871	-1.871	0.000	0.000	0.000	0.000
27	D	27	LEU	0	-0.052	-0.024	2.837	2.978	4.630	0.102	-0.655	-1.099	0.001
28	D	28	ASN	0	-0.017	-0.018	4.642	-9.857	-9.703	-0.001	-0.010	-0.143	0.000
29	D	29	GLY	0	0.010	0.001	7.797	1.208	1.208	0.000	0.000	0.000	0.000
30	D	30	LEU	0	-0.007	-0.004	10.834	-0.619	-0.619	0.000	0.000	0.000	0.000
31	D	31	TRP	0	-0.040	-0.024	14.161	-0.519	-0.519	0.000	0.000	0.000	0.000
32	D	32	LEU	0	0.001	-0.008	17.191	-0.330	-0.330	0.000	0.000	0.000	0.000
33	D	33	ASP	-1	-0.789	-0.885	20.394	12.756	12.756	0.000	0.000	0.000	0.000
34	D	34	ASP	-1	-0.822	-0.877	22.391	12.202	12.202	0.000	0.000	0.000	0.000
35	D	35	VAL	0	-0.010	-0.001	17.989	0.064	0.064	0.000	0.000	0.000	0.000
36	D	36	VAL	0	0.012	-0.001	13.223	0.304	0.304	0.000	0.000	0.000	0.000
37	D	37	TYR	0	0.009	0.002	14.180	0.007	0.007	0.000	0.000	0.000	0.000
38	D	38	CYS	0	0.040	0.018	8.812	0.418	0.418	0.000	0.000	0.000	0.000
39	D	39	PRO	0	0.016	0.011	6.406	-2.659	-2.659	0.000	0.000	0.000	0.000
40	D	40	ARG	1	0.848	0.898	7.129	-22.258	-22.258	0.000	0.000	0.000	0.000
41	D	41	HIS	0	-0.066	-0.039	2.668	-15.935	-10.201	5.246	-2.592	-8.388	0.018
42	D	42	VAL	0	0.064	0.032	3.474	-1.727	-0.891	0.036	-0.254	-0.617	-0.001
43	D	43	ILE	0	-0.087	-0.034	6.196	-1.768	-1.768	0.000	0.000	0.000	0.000
44	D	44	CYS	0	-0.051	-0.016	2.478	-2.488	-1.628	0.582	-0.334	-1.108	-0.002
45	D	45	THR	0	-0.018	-0.025	4.531	0.321	0.432	-0.001	-0.007	-0.104	0.000
46	D	46	SER	0	-0.024	-0.024	5.218	0.786	0.786	0.000	0.000	0.000	0.000
47	D	47	GLU	-1	-0.925	-0.945	7.178	16.841	16.841	0.000	0.000	0.000	0.000
48	D	48	ASP	-1	-0.848	-0.915	7.118	18.817	18.817	0.000	0.000	0.000	0.000
49	D	49	MET	0	0.012	-0.002	2.716	-2.518	-0.704	2.342	-0.920	-3.236	0.011
50	D	50	LEU	0	0.031	0.012	3.810	0.958	1.331	0.005	-0.099	-0.280	-0.001
51	D	51	ASN	0	-0.076	-0.044	6.557	-0.367	-0.367	0.000	0.000	0.000	0.000
52	D	52	PRO	0	-0.007	0.023	3.430	-1.202	-1.020	0.005	-0.039	-0.149	0.000
53	D	53	ASN	0	0.049	0.020	6.677	0.271	0.271	0.000	0.000	0.000	0.000
54	D	54	TYR	0	0.036	-0.023	3.529	-0.582	-0.003	0.019	-0.138	-0.461	0.000
55	D	55	GLU	-1	-0.900	-0.950	9.426	13.354	13.354	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.845	-0.906	12.314	12.748	12.748	0.000	0.000	0.000	0.000
57	D	57	LEU	0	-0.017	-0.026	8.010	-0.434	-0.434	0.000	0.000	0.000	0.000
58	D	58	LEU	0	-0.038	-0.007	11.264	-0.020	-0.020	0.000	0.000	0.000	0.000
59	D	59	ILE	0	-0.012	-0.008	12.965	-0.366	-0.366	0.000	0.000	0.000	0.000
60	D	60	ARG	1	0.773	0.875	13.772	-13.615	-13.615	0.000	0.000	0.000	0.000
61	D	61	LYS	1	0.873	0.966	9.382	-17.847	-17.847	0.000	0.000	0.000	0.000
62	D	62	SER	0	0.042	0.005	15.351	-0.495	-0.495	0.000	0.000	0.000	0.000
63	D	63	ASN	0	0.037	0.018	17.168	0.634	0.634	0.000	0.000	0.000	0.000
64	D	64	HIS	0	0.039	0.003	18.637	0.502	0.502	0.000	0.000	0.000	0.000
65	D	65	ASN	0	-0.105	-0.044	13.700	-0.414	-0.414	0.000	0.000	0.000	0.000
66	D	66	PHE	0	0.031	0.016	11.207	1.005	1.005	0.000	0.000	0.000	0.000
67	D	67	LEU	0	-0.034	0.003	12.677	-0.854	-0.854	0.000	0.000	0.000	0.000
68	D	68	VAL	0	0.057	0.020	12.736	1.279	1.279	0.000	0.000	0.000	0.000
69	D	69	GLN	0	0.004	0.012	13.429	-0.427	-0.427	0.000	0.000	0.000	0.000
70	D	70	ALA	0	0.056	0.037	14.361	1.176	1.176	0.000	0.000	0.000	0.000
71	D	71	GLY	0	0.006	0.002	15.911	-0.956	-0.956	0.000	0.000	0.000	0.000
72	D	72	ASN	0	-0.039	-0.030	16.647	0.532	0.532	0.000	0.000	0.000	0.000
73	D	73	VAL	0	-0.003	0.013	19.097	-0.239	-0.239	0.000	0.000	0.000	0.000
74	D	74	GLN	0	0.025	-0.003	16.582	1.241	1.241	0.000	0.000	0.000	0.000
75	D	75	LEU	0	-0.018	-0.006	17.748	-0.659	-0.659	0.000	0.000	0.000	0.000
76	D	76	ARG	1	0.920	0.972	18.654	-11.077	-11.077	0.000	0.000	0.000	0.000
77	D	77	VAL	0	0.025	0.015	16.582	-0.167	-0.167	0.000	0.000	0.000	0.000
78	D	78	ILE	0	-0.087	-0.061	19.949	-0.571	-0.571	0.000	0.000	0.000	0.000
79	D	79	GLY	0	0.004	-0.009	21.141	-0.552	-0.552	0.000	0.000	0.000	0.000
80	D	80	HIS	0	-0.003	0.027	15.759	0.573	0.573	0.000	0.000	0.000	0.000
81	D	81	SER	0	-0.024	-0.008	16.620	-0.700	-0.700	0.000	0.000	0.000	0.000
82	D	82	MET	0	-0.001	-0.004	11.790	1.375	1.375	0.000	0.000	0.000	0.000
83	D	83	GLN	0	0.006	0.016	14.847	-1.098	-1.098	0.000	0.000	0.000	0.000
84	D	84	ASN	0	0.007	0.011	13.922	0.553	0.553	0.000	0.000	0.000	0.000
85	D	85	CYS	0	-0.031	-0.012	8.764	-0.147	-0.147	0.000	0.000	0.000	0.000
86	D	86	VAL	0	-0.016	0.002	9.961	2.912	2.912	0.000	0.000	0.000	0.000
87	D	87	LEU	0	-0.037	-0.022	10.686	-1.686	-1.686	0.000	0.000	0.000	0.000
88	D	88	LYS	1	0.919	0.965	12.923	-14.578	-14.578	0.000	0.000	0.000	0.000
89	D	89	LEU	0	0.002	-0.009	12.934	-0.792	-0.792	0.000	0.000	0.000	0.000
90	D	90	LYS	1	0.829	0.897	17.118	-11.863	-11.863	0.000	0.000	0.000	0.000
91	D	91	VAL	0	0.014	-0.002	18.278	0.000	0.000	0.000	0.000	0.000	0.000
92	D	92	ASP	-1	-0.908	-0.954	21.204	11.524	11.524	0.000	0.000	0.000	0.000
93	D	93	THR	0	-0.038	-0.021	23.029	-0.589	-0.589	0.000	0.000	0.000	0.000
94	D	94	ALA	0	0.018	-0.005	22.931	0.538	0.538	0.000	0.000	0.000	0.000
95	D	95	ASN	0	-0.021	-0.014	20.014	-0.727	-0.727	0.000	0.000	0.000	0.000
96	D	96	PRO	0	0.004	0.010	23.237	-0.234	-0.234	0.000	0.000	0.000	0.000
97	D	97	LYS	1	0.918	0.957	22.327	-13.641	-13.641	0.000	0.000	0.000	0.000
98	D	98	THR	0	0.015	0.007	22.846	0.734	0.734	0.000	0.000	0.000	0.000
99	D	99	PRO	0	-0.047	-0.009	22.033	-0.602	-0.602	0.000	0.000	0.000	0.000
100	D	100	LYS	1	0.868	0.903	25.017	-10.299	-10.299	0.000	0.000	0.000	0.000
101	D	101	TYR	0	-0.067	-0.054	21.957	0.636	0.636	0.000	0.000	0.000	0.000
102	D	102	LYS	1	0.848	0.903	23.303	-12.503	-12.503	0.000	0.000	0.000	0.000
103	D	103	PHE	0	0.007	0.004	18.857	0.723	0.723	0.000	0.000	0.000	0.000
104	D	104	VAL	0	0.006	0.003	20.317	-0.718	-0.718	0.000	0.000	0.000	0.000
105	D	105	ARG	1	0.798	0.887	15.919	-16.652	-16.652	0.000	0.000	0.000	0.000
106	D	106	ILE	0	-0.011	0.006	16.730	-0.842	-0.842	0.000	0.000	0.000	0.000
107	D	107	GLN	0	0.011	-0.013	20.184	0.228	0.228	0.000	0.000	0.000	0.000
108	D	108	PRO	0	0.024	0.002	19.713	0.306	0.306	0.000	0.000	0.000	0.000
109	D	109	GLY	0	0.016	0.015	20.527	-0.871	-0.871	0.000	0.000	0.000	0.000
110	D	110	GLN	0	0.015	0.015	21.258	0.091	0.091	0.000	0.000	0.000	0.000
111	D	111	THR	0	-0.004	-0.017	19.305	0.814	0.814	0.000	0.000	0.000	0.000
112	D	112	PHE	0	-0.024	0.005	12.942	-0.263	-0.263	0.000	0.000	0.000	0.000
113	D	113	SER	0	0.040	0.022	16.926	0.141	0.141	0.000	0.000	0.000	0.000
114	D	114	VAL	0	-0.009	-0.007	10.286	0.349	0.349	0.000	0.000	0.000	0.000
115	D	115	LEU	0	-0.009	0.008	12.906	-0.799	-0.799	0.000	0.000	0.000	0.000
116	D	116	ALA	0	0.046	0.038	8.972	2.053	2.053	0.000	0.000	0.000	0.000
117	D	117	CYS	0	-0.057	-0.015	8.066	-4.130	-4.130	0.000	0.000	0.000	0.000
118	D	118	TYR	0	0.061	0.029	5.299	6.394	6.394	0.000	0.000	0.000	0.000
119	D	119	ASN	0	-0.003	0.003	7.121	-1.374	-1.374	0.000	0.000	0.000	0.000
120	D	120	GLY	0	0.009	0.007	8.936	-2.530	-2.530	0.000	0.000	0.000	0.000
121	D	121	SER	0	-0.084	-0.029	11.007	-2.239	-2.239	0.000	0.000	0.000	0.000
122	D	122	PRO	0	0.007	-0.029	11.977	1.577	1.577	0.000	0.000	0.000	0.000
123	D	123	SER	0	-0.013	-0.002	10.854	-1.084	-1.084	0.000	0.000	0.000	0.000
124	D	124	GLY	0	0.013	0.007	13.186	-1.144	-1.144	0.000	0.000	0.000	0.000
125	D	125	VAL	0	-0.016	-0.009	13.526	1.232	1.232	0.000	0.000	0.000	0.000
126	D	126	TYR	0	0.022	0.022	9.284	-1.106	-1.106	0.000	0.000	0.000	0.000
127	D	127	GLN	0	-0.013	0.008	15.831	0.859	0.859	0.000	0.000	0.000	0.000
128	D	128	CYS	0	-0.027	-0.006	13.590	1.111	1.111	0.000	0.000	0.000	0.000
129	D	129	ALA	0	0.055	0.017	16.237	-1.228	-1.228	0.000	0.000	0.000	0.000
130	D	130	MET	0	-0.043	-0.001	14.199	0.924	0.924	0.000	0.000	0.000	0.000
131	D	131	ARG	1	0.754	0.837	16.196	-17.892	-17.892	0.000	0.000	0.000	0.000
132	D	132	PRO	0	0.050	0.019	18.054	0.401	0.401	0.000	0.000	0.000	0.000
133	D	133	ASN	0	-0.019	0.019	15.741	0.370	0.370	0.000	0.000	0.000	0.000
134	D	134	PHE	0	-0.010	-0.013	15.264	0.870	0.870	0.000	0.000	0.000	0.000
135	D	135	THR	0	-0.028	-0.001	11.527	1.511	1.511	0.000	0.000	0.000	0.000
136	D	136	ILE	0	0.007	0.000	9.811	-2.133	-2.133	0.000	0.000	0.000	0.000
137	D	137	LYS	1	0.879	0.936	11.064	-16.170	-16.170	0.000	0.000	0.000	0.000
138	D	138	GLY	0	0.035	0.022	9.833	-1.601	-1.601	0.000	0.000	0.000	0.000
139	D	139	SER	0	-0.027	-0.018	9.737	-1.228	-1.228	0.000	0.000	0.000	0.000
140	D	140	PHE	0	-0.048	-0.034	4.205	-2.447	-2.241	-0.001	-0.009	-0.196	0.000
141	D	141	LEU	0	0.059	0.042	5.505	-0.998	-0.998	0.000	0.000	0.000	0.000
142	D	142	ASN	0	0.034	0.008	2.857	14.693	17.217	0.629	-1.097	-2.057	0.005
143	D	143	GLY	0	0.053	0.022	2.282	-15.241	-15.375	5.913	-1.971	-3.808	0.020
144	D	144	SER	0	-0.002	0.003	2.283	-13.225	-14.324	2.895	1.085	-2.881	0.010
145	D	145	CYS	0	-0.041	0.010	2.028	-27.167	-33.049	27.488	-8.630	-12.976	0.060
146	D	146	GLY	0	0.013	0.003	4.014	-7.610	-7.235	0.019	-0.137	-0.257	0.002
147	D	147	SER	0	-0.050	-0.026	6.451	-6.338	-6.338	0.000	0.000	0.000	0.000
148	D	148	VAL	0	-0.018	-0.018	8.600	1.043	1.043	0.000	0.000	0.000	0.000
149	D	149	GLY	0	-0.035	-0.026	11.768	-0.174	-0.174	0.000	0.000	0.000	0.000
150	D	150	PHE	0	-0.043	-0.040	14.011	-0.774	-0.774	0.000	0.000	0.000	0.000
151	D	151	ASN	0	0.034	-0.009	17.678	-0.232	-0.232	0.000	0.000	0.000	0.000
152	D	152	ILE	0	-0.031	-0.005	21.226	0.068	0.068	0.000	0.000	0.000	0.000
153	D	153	ASP	-1	-0.780	-0.877	24.250	11.876	11.876	0.000	0.000	0.000	0.000
154	D	154	TYR	0	-0.005	-0.002	27.857	-0.147	-0.147	0.000	0.000	0.000	0.000
155	D	155	ASP	-1	-0.806	-0.895	28.372	10.810	10.810	0.000	0.000	0.000	0.000
156	D	156	CYS	0	-0.038	-0.015	25.583	0.156	0.156	0.000	0.000	0.000	0.000
157	D	157	VAL	0	-0.001	0.008	19.849	0.156	0.156	0.000	0.000	0.000	0.000
158	D	158	SER	0	0.005	0.000	21.873	-0.304	-0.304	0.000	0.000	0.000	0.000
159	D	159	PHE	0	0.043	0.021	16.402	0.589	0.589	0.000	0.000	0.000	0.000
160	D	160	CYS	0	0.016	0.026	16.083	-0.756	-0.756	0.000	0.000	0.000	0.000
161	D	161	TYR	0	-0.032	0.010	7.442	-1.180	-1.180	0.000	0.000	0.000	0.000
162	D	162	MET	0	0.025	0.038	9.198	-0.328	-0.328	0.000	0.000	0.000	0.000
163	D	163	HIS	0	0.046	0.024	2.227	-21.922	-20.135	1.735	-1.214	-2.308	0.017
164	D	164	HIS	1	0.825	0.894	5.545	-33.779	-33.779	0.000	0.000	0.000	0.000
165	D	165	MET	0	0.016	0.013	2.292	-1.832	1.928	5.784	-4.148	-5.396	0.028
166	D	166	GLU	-1	-0.881	-0.927	2.225	33.758	32.496	2.115	2.141	-2.994	0.018
167	D	167	LEU	0	-0.061	-0.020	4.196	-3.285	-3.059	0.000	-0.024	-0.203	0.000
168	D	168	PRO	0	0.043	0.011	7.165	0.344	0.344	0.000	0.000	0.000	0.000
169	D	169	THR	0	-0.070	-0.043	9.460	-0.743	-0.743	0.000	0.000	0.000	0.000
170	D	170	GLY	0	0.048	0.036	9.013	-1.951	-1.951	0.000	0.000	0.000	0.000
171	D	171	VAL	0	-0.072	-0.023	9.562	0.876	0.876	0.000	0.000	0.000	0.000
172	D	172	HIS	0	0.019	0.010	5.738	7.831	7.831	0.000	0.000	0.000	0.000
173	D	173	ALA	0	0.038	0.010	6.793	-5.634	-5.634	0.000	0.000	0.000	0.000
174	D	174	GLY	0	0.023	-0.002	7.116	6.361	6.361	0.000	0.000	0.000	0.000
175	D	175	THR	0	-0.065	-0.034	9.338	-1.819	-1.819	0.000	0.000	0.000	0.000
176	D	176	ASP	-1	-0.749	-0.850	12.455	18.737	18.737	0.000	0.000	0.000	0.000
177	D	177	LEU	0	-0.006	-0.012	14.367	1.183	1.183	0.000	0.000	0.000	0.000
178	D	178	GLU	-1	-0.916	-0.943	16.094	14.163	14.163	0.000	0.000	0.000	0.000
179	D	179	GLY	0	-0.015	0.002	13.323	-0.576	-0.576	0.000	0.000	0.000	0.000
180	D	180	ASN	0	-0.020	-0.044	12.779	0.198	0.198	0.000	0.000	0.000	0.000
181	D	181	PHE	0	0.049	0.014	6.265	0.686	0.686	0.000	0.000	0.000	0.000
182	D	182	TYR	0	-0.050	-0.005	12.485	-2.550	-2.550	0.000	0.000	0.000	0.000
183	D	183	GLY	0	0.056	0.025	12.805	1.507	1.507	0.000	0.000	0.000	0.000
184	D	184	PRO	0	-0.023	-0.002	13.068	0.627	0.627	0.000	0.000	0.000	0.000
185	D	185	PHE	0	-0.021	-0.010	8.233	0.445	0.445	0.000	0.000	0.000	0.000
186	D	186	VAL	0	0.019	0.003	6.172	-0.925	-0.925	0.000	0.000	0.000	0.000
187	D	187	ASP	-1	-0.747	-0.818	3.620	27.240	27.881	0.014	-0.170	-0.484	0.001
188	D	188	ARG	1	0.893	0.945	2.723	-22.636	-21.293	0.474	-0.518	-1.300	-0.002
189	D	189	GLN	0	0.020	0.017	3.126	-0.564	-0.049	0.160	0.185	-0.860	-0.002
190	D	190	THR	0	-0.008	-0.012	4.286	-3.206	-3.086	0.001	-0.021	-0.099	0.000
191	D	191	ALA	0	0.009	0.012	7.474	1.669	1.669	0.000	0.000	0.000	0.000
192	D	192	GLN	0	0.008	0.001	5.544	-2.348	-2.348	0.000	0.000	0.000	0.000
193	D	193	ALA	0	0.029	0.005	10.163	1.311	1.311	0.000	0.000	0.000	0.000
194	D	194	ALA	0	0.012	0.013	12.432	-0.383	-0.383	0.000	0.000	0.000	0.000
195	D	195	GLY	0	0.017	0.013	13.814	-1.042	-1.042	0.000	0.000	0.000	0.000
196	D	196	THR	0	-0.014	-0.012	17.469	0.421	0.421	0.000	0.000	0.000	0.000
197	D	197	ASP	-1	-0.774	-0.889	18.212	17.149	17.149	0.000	0.000	0.000	0.000
198	D	198	THR	0	-0.064	-0.046	20.114	-0.737	-0.737	0.000	0.000	0.000	0.000
199	D	199	THR	0	-0.022	0.001	22.419	0.666	0.666	0.000	0.000	0.000	0.000
200	D	200	ILE	0	-0.015	-0.002	20.942	-0.508	-0.508	0.000	0.000	0.000	0.000
201	D	201	THR	0	0.027	-0.024	25.451	-0.165	-0.165	0.000	0.000	0.000	0.000
202	D	202	VAL	0	-0.001	-0.009	27.925	-0.182	-0.182	0.000	0.000	0.000	0.000
203	D	203	ASN	0	0.013	0.000	23.595	-0.642	-0.642	0.000	0.000	0.000	0.000
204	D	204	VAL	0	0.027	0.035	27.645	-0.113	-0.113	0.000	0.000	0.000	0.000
205	D	205	LEU	0	0.011	0.006	29.211	-0.314	-0.314	0.000	0.000	0.000	0.000
206	D	206	ALA	0	0.011	0.015	29.536	-0.311	-0.311	0.000	0.000	0.000	0.000
207	D	207	TRP	0	-0.001	0.001	28.326	-0.245	-0.245	0.000	0.000	0.000	0.000
208	D	208	LEU	0	0.005	0.004	30.578	-0.185	-0.185	0.000	0.000	0.000	0.000
209	D	209	TYR	0	-0.019	-0.039	33.965	-0.214	-0.214	0.000	0.000	0.000	0.000
210	D	210	ALA	0	0.014	0.014	31.787	-0.229	-0.229	0.000	0.000	0.000	0.000
211	D	211	ALA	0	0.022	0.011	33.775	-0.131	-0.131	0.000	0.000	0.000	0.000
212	D	212	VAL	0	-0.035	-0.014	35.305	-0.278	-0.278	0.000	0.000	0.000	0.000
213	D	213	ILE	0	-0.036	-0.019	35.740	-0.233	-0.233	0.000	0.000	0.000	0.000
214	D	214	ASN	0	-0.076	-0.043	34.328	-0.165	-0.165	0.000	0.000	0.000	0.000
215	D	215	GLY	0	-0.036	-0.005	37.727	-0.046	-0.046	0.000	0.000	0.000	0.000
216	D	216	ASP	-1	-0.873	-0.951	36.259	8.793	8.793	0.000	0.000	0.000	0.000
217	D	217	ARG	1	0.998	0.979	38.646	-7.369	-7.369	0.000	0.000	0.000	0.000
218	D	218	TRP	0	-0.054	-0.029	36.479	-0.291	-0.291	0.000	0.000	0.000	0.000
219	D	219	PHE	0	0.010	0.007	36.745	-0.132	-0.132	0.000	0.000	0.000	0.000
220	D	220	LEU	0	-0.011	0.009	40.391	0.014	0.014	0.000	0.000	0.000	0.000
221	D	221	ASN	0	-0.010	-0.008	42.653	-0.238	-0.238	0.000	0.000	0.000	0.000
222	D	222	ARG	1	0.938	0.975	45.478	-6.529	-6.529	0.000	0.000	0.000	0.000
223	D	223	PHE	0	-0.059	-0.035	45.453	-0.205	-0.205	0.000	0.000	0.000	0.000
224	D	224	THR	0	0.066	0.022	45.068	0.076	0.076	0.000	0.000	0.000	0.000
225	D	225	THR	0	-0.058	-0.029	41.658	0.016	0.016	0.000	0.000	0.000	0.000
226	D	226	THR	0	0.036	0.033	43.617	0.061	0.061	0.000	0.000	0.000	0.000
227	D	227	LEU	0	0.107	0.040	38.079	0.114	0.114	0.000	0.000	0.000	0.000
228	D	228	ASN	0	-0.050	-0.021	39.282	0.078	0.078	0.000	0.000	0.000	0.000
229	D	229	ASP	-1	-0.799	-0.915	40.064	7.427	7.427	0.000	0.000	0.000	0.000
230	D	230	PHE	0	-0.047	-0.021	34.170	0.026	0.026	0.000	0.000	0.000	0.000
231	D	231	ASN	0	0.036	-0.006	35.217	0.354	0.354	0.000	0.000	0.000	0.000
232	D	232	LEU	0	0.003	0.008	35.280	0.229	0.229	0.000	0.000	0.000	0.000
233	D	233	VAL	0	-0.052	-0.037	36.677	0.062	0.062	0.000	0.000	0.000	0.000
234	D	234	ALA	0	0.064	0.038	32.513	0.148	0.148	0.000	0.000	0.000	0.000
235	D	235	MET	0	0.006	0.008	31.261	0.216	0.216	0.000	0.000	0.000	0.000
236	D	236	LYS	1	0.888	0.952	31.379	-8.316	-8.316	0.000	0.000	0.000	0.000
237	D	237	TYR	0	-0.008	-0.002	30.886	0.004	0.004	0.000	0.000	0.000	0.000
238	D	238	ASN	0	-0.032	-0.009	26.337	0.488	0.488	0.000	0.000	0.000	0.000
239	D	239	TYR	0	-0.001	0.008	26.697	0.467	0.467	0.000	0.000	0.000	0.000
240	D	240	GLU	-1	-0.846	-0.928	24.633	12.251	12.251	0.000	0.000	0.000	0.000
241	D	241	PRO	0	-0.034	0.001	28.052	-0.381	-0.381	0.000	0.000	0.000	0.000
242	D	242	LEU	0	-0.008	0.000	30.882	0.252	0.252	0.000	0.000	0.000	0.000
243	D	243	THR	0	-0.009	-0.022	32.247	-0.386	-0.386	0.000	0.000	0.000	0.000
244	D	244	GLN	0	0.012	-0.025	34.793	-0.072	-0.072	0.000	0.000	0.000	0.000
245	D	245	ASP	-1	-0.853	-0.917	33.726	9.145	9.145	0.000	0.000	0.000	0.000
246	D	246	HIS	0	0.014	0.017	28.761	-0.211	-0.211	0.000	0.000	0.000	0.000
247	D	247	VAL	0	-0.016	-0.004	33.353	0.008	0.008	0.000	0.000	0.000	0.000
248	D	248	ASP	-1	-0.833	-0.915	36.831	8.170	8.170	0.000	0.000	0.000	0.000
249	D	249	ILE	0	-0.058	-0.033	30.775	-0.004	-0.004	0.000	0.000	0.000	0.000
250	D	250	LEU	0	-0.054	-0.028	32.567	0.060	0.060	0.000	0.000	0.000	0.000
251	D	251	GLY	0	0.028	0.026	35.528	-0.181	-0.181	0.000	0.000	0.000	0.000
252	D	252	PRO	0	-0.010	-0.018	36.560	-0.197	-0.197	0.000	0.000	0.000	0.000
253	D	253	LEU	0	0.006	0.009	33.269	-0.126	-0.126	0.000	0.000	0.000	0.000
254	D	254	SER	0	-0.061	-0.039	37.467	-0.228	-0.228	0.000	0.000	0.000	0.000
255	D	255	ALA	0	-0.010	-0.022	40.381	-0.202	-0.202	0.000	0.000	0.000	0.000
256	D	256	GLN	0	-0.044	-0.014	37.802	-0.120	-0.120	0.000	0.000	0.000	0.000
257	D	257	THR	0	-0.021	-0.021	39.266	-0.112	-0.112	0.000	0.000	0.000	0.000
258	D	258	GLY	0	-0.014	0.012	42.366	-0.138	-0.138	0.000	0.000	0.000	0.000
259	D	259	ILE	0	-0.021	-0.004	41.273	-0.128	-0.128	0.000	0.000	0.000	0.000
260	D	260	ALA	0	0.061	0.069	41.690	0.214	0.214	0.000	0.000	0.000	0.000
261	D	261	VAL	0	0.081	0.026	38.087	0.051	0.051	0.000	0.000	0.000	0.000
262	D	262	LEU	0	-0.006	-0.003	39.416	0.161	0.161	0.000	0.000	0.000	0.000
263	D	263	ASP	-1	-0.826	-0.910	41.587	7.198	7.198	0.000	0.000	0.000	0.000
264	D	264	MET	0	-0.016	0.003	36.722	0.020	0.020	0.000	0.000	0.000	0.000
265	D	265	CYS	0	-0.061	-0.036	37.284	0.239	0.239	0.000	0.000	0.000	0.000
266	D	266	ALA	0	-0.004	0.007	38.348	0.095	0.095	0.000	0.000	0.000	0.000
267	D	267	SER	0	-0.021	-0.015	39.100	-0.108	-0.108	0.000	0.000	0.000	0.000
268	D	268	LEU	0	0.018	0.013	32.396	0.083	0.083	0.000	0.000	0.000	0.000
269	D	269	LYS	1	0.882	0.939	36.198	-7.829	-7.829	0.000	0.000	0.000	0.000
270	D	270	GLU	-1	-0.905	-0.947	38.110	7.738	7.738	0.000	0.000	0.000	0.000
271	D	271	LEU	0	-0.007	-0.005	34.923	-0.010	-0.010	0.000	0.000	0.000	0.000
272	D	272	LEU	0	-0.085	-0.023	32.275	0.237	0.237	0.000	0.000	0.000	0.000
273	D	273	GLN	0	-0.103	-0.051	35.279	0.084	0.084	0.000	0.000	0.000	0.000
274	D	274	ASN	0	-0.076	-0.044	37.934	-0.250	-0.250	0.000	0.000	0.000	0.000
275	D	275	GLY	0	0.035	0.033	35.397	0.147	0.147	0.000	0.000	0.000	0.000
276	D	276	MET	0	0.022	0.016	31.387	-0.204	-0.204	0.000	0.000	0.000	0.000
277	D	277	ASN	0	-0.047	-0.032	36.803	-0.015	-0.015	0.000	0.000	0.000	0.000
278	D	278	GLY	0	0.005	0.009	37.183	-0.198	-0.198	0.000	0.000	0.000	0.000
279	D	279	ARG	1	0.903	0.972	37.185	-7.955	-7.955	0.000	0.000	0.000	0.000
280	D	280	THR	0	-0.021	-0.022	32.716	0.232	0.232	0.000	0.000	0.000	0.000
281	D	281	ILE	0	0.025	0.018	32.470	-0.275	-0.275	0.000	0.000	0.000	0.000
282	D	282	LEU	0	-0.011	-0.007	30.871	0.366	0.366	0.000	0.000	0.000	0.000
283	D	283	GLY	0	-0.029	0.001	30.163	0.334	0.334	0.000	0.000	0.000	0.000
284	D	284	SER	0	-0.013	-0.011	27.559	0.511	0.511	0.000	0.000	0.000	0.000
285	D	285	ALA	0	0.026	-0.006	29.119	-0.366	-0.366	0.000	0.000	0.000	0.000
286	D	286	LEU	0	-0.035	-0.011	24.430	-0.131	-0.131	0.000	0.000	0.000	0.000
287	D	287	LEU	0	0.016	0.008	28.095	-0.074	-0.074	0.000	0.000	0.000	0.000
288	D	288	GLU	-1	-0.782	-0.877	22.825	14.756	14.756	0.000	0.000	0.000	0.000
289	D	289	ASP	-1	-0.728	-0.823	22.647	13.975	13.975	0.000	0.000	0.000	0.000
290	D	290	GLU	-1	-0.807	-0.877	18.144	18.119	18.119	0.000	0.000	0.000	0.000
291	D	291	PHE	0	-0.029	-0.006	22.257	0.306	0.306	0.000	0.000	0.000	0.000
292	D	292	THR	0	-0.016	-0.008	24.018	-0.584	-0.584	0.000	0.000	0.000	0.000
293	D	293	PRO	0	0.050	-0.006	26.557	-0.183	-0.183	0.000	0.000	0.000	0.000
294	D	294	PHE	0	0.011	0.011	27.010	-0.328	-0.328	0.000	0.000	0.000	0.000
295	D	295	ASP	-1	-0.748	-0.835	24.170	13.349	13.349	0.000	0.000	0.000	0.000
296	D	296	VAL	0	0.006	0.009	27.535	-0.117	-0.117	0.000	0.000	0.000	0.000
297	D	297	VAL	0	0.025	0.012	30.572	-0.260	-0.260	0.000	0.000	0.000	0.000
298	D	298	ARG	1	0.920	0.993	23.673	-13.097	-13.097	0.000	0.000	0.000	0.000
299	D	299	GLN	0	-0.008	-0.027	26.900	-0.364	-0.364	0.000	0.000	0.000	0.000
300	D	300	CYS	0	-0.064	-0.037	30.663	-0.191	-0.191	0.000	0.000	0.000	0.000
301	D	301	SER	0	-0.050	-0.036	33.904	-0.334	-0.334	0.000	0.000	0.000	0.000
302	D	302	GLY	0	-0.009	0.009	33.344	-0.195	-0.195	0.000	0.000	0.000	0.000
303	D	303	VAL	0	-0.049	-0.015	30.985	-0.070	-0.070	0.000	0.000	0.000	0.000
304	D	304	THR	0	-0.031	-0.002	30.751	0.332	0.332	0.000	0.000	0.000	0.000
305	D	305	PHE	0	-0.012	-0.023	27.801	0.215	0.215	0.000	0.000	0.000	0.000
306	D	306	GLN	-1	-0.861	-0.918	29.897	10.535	10.535	0.000	0.000	0.000	0.000
307	D	501	HOH	0	-0.051	-0.044	21.426	-0.052	-0.052	0.000	0.000	0.000	0.000
308	D	502	HOH	0	-0.022	-0.042	26.356	0.200	0.200	0.000	0.000	0.000	0.000
309	D	503	HOH	0	-0.013	-0.042	7.365	-0.354	-0.354	0.000	0.000	0.000	0.000
310	D	506	HOH	0	-0.015	-0.025	22.535	0.076	0.076	0.000	0.000	0.000	0.000
311	D	507	HOH	0	0.019	-0.003	18.344	0.408	0.408	0.000	0.000	0.000	0.000
312	D	508	HOH	0	-0.013	-0.015	14.696	-0.239	-0.239	0.000	0.000	0.000	0.000
313	D	509	HOH	0	-0.008	-0.023	11.345	0.173	0.173	0.000	0.000	0.000	0.000
314	D	510	HOH	0	-0.018	-0.010	25.609	-0.107	-0.107	0.000	0.000	0.000	0.000
315	D	511	HOH	0	-0.033	-0.023	11.633	-0.559	-0.559	0.000	0.000	0.000	0.000
316	D	512	HOH	0	-0.020	-0.025	15.047	0.118	0.118	0.000	0.000	0.000	0.000
317	D	513	HOH	0	-0.008	-0.029	19.122	-0.316	-0.316	0.000	0.000	0.000	0.000
318	D	514	HOH	0	-0.063	-0.051	24.449	-0.121	-0.121	0.000	0.000	0.000	0.000
319	D	515	HOH	0	-0.021	-0.032	11.567	1.169	1.169	0.000	0.000	0.000	0.000
320	D	516	HOH	0	0.017	-0.001	17.283	0.444	0.444	0.000	0.000	0.000	0.000
321	D	517	HOH	0	-0.012	-0.007	21.955	0.000	0.000	0.000	0.000	0.000	0.000
322	D	518	HOH	0	-0.008	-0.002	23.232	-0.290	-0.290	0.000	0.000	0.000	0.000
323	D	519	HOH	0	-0.003	-0.006	16.891	0.179	0.179	0.000	0.000	0.000	0.000
324	D	520	HOH	0	0.000	-0.003	29.259	0.017	0.017	0.000	0.000	0.000	0.000
325	D	521	HOH	0	-0.003	-0.009	20.278	0.181	0.181	0.000	0.000	0.000	0.000
326	D	523	HOH	0	-0.018	-0.007	14.242	-0.567	-0.567	0.000	0.000	0.000	0.000
327	D	524	HOH	0	-0.011	-0.005	16.653	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #328(D:401:3WL )