FMO DATABASE

FMODB ID: 7GGGK

Calculation Name: 6M2N-B-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: B

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	330
LigandCharge	3WL=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4433764.901596
FMO2-HF: Nuclear repulsion	4309002.448826
FMO2-HF: Total energy	-124762.452769
FMO2-MP2: Total energy	-125113.743854

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.
-61.078	-48.147	73.513	-22.396	-64.045	-0.165

Interactive mode: IFIE and PIEDA for fragment #330(B:401:3WL )

Summations of interaction energy for fragment #330(B: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.
-61.078	-48.147	73.513	-22.396	-64.045	0.165

Interaction energy analysis for fragmet #330(B:401:3WL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.837 / 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	B	1	SER	0	0.039	0.019	36.200	-0.057	-0.057	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.042	-0.020	33.169	0.165	0.165	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.030	0.003	27.828	0.010	0.010	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.941	0.960	25.619	-11.382	-11.382	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.938	0.977	18.797	-16.469	-16.469	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.014	0.015	22.208	0.391	0.391	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.018	0.012	18.897	0.058	0.058	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.005	-0.017	20.368	-0.856	-0.856	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.003	-0.013	20.723	0.520	0.520	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.018	-0.019	17.676	-0.072	-0.072	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.019	0.028	19.254	0.382	0.382	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.897	0.943	21.040	-12.036	-12.036	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.031	0.010	15.269	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.841	-0.909	16.169	16.440	16.440	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.082	-0.029	16.923	0.183	0.183	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.021	-0.006	16.886	-0.790	-0.790	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.026	0.035	10.498	0.425	0.425	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.016	-0.009	12.267	-1.215	-1.215	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.016	0.013	9.151	3.299	3.299	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.003	-0.005	9.004	-2.242	-2.242	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.041	0.020	8.443	3.214	3.214	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.052	-0.013	9.407	-2.281	-2.281	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.035	0.023	9.701	1.063	1.063	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.011	-0.014	9.332	-1.158	-1.158	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.029	0.010	4.116	1.370	1.540	0.000	-0.015	-0.155	0.000
26	B	26	THR	0	-0.023	-0.035	5.848	-2.841	-2.841	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.013	0.002	3.186	3.828	5.161	0.092	-0.459	-0.965	0.003
28	B	28	ASN	0	-0.045	-0.033	4.907	-9.695	-9.552	-0.001	-0.008	-0.134	0.000
29	B	29	GLY	0	0.008	-0.002	7.403	1.336	1.336	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.001	-0.006	10.671	-0.639	-0.639	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.036	-0.027	13.775	-0.495	-0.495	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.002	-0.004	16.937	-0.348	-0.348	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.805	-0.889	20.124	12.498	12.498	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.833	-0.906	22.255	12.493	12.493	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.023	-0.016	18.244	0.014	0.014	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.002	0.002	13.332	0.275	0.275	0.000	0.000	0.000	0.000
37	B	37	TYR	0	0.004	0.000	14.073	-0.039	-0.039	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.027	0.019	8.895	0.286	0.286	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.035	0.014	6.321	-2.868	-2.868	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.805	0.888	7.101	-21.968	-21.968	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.038	-0.032	2.807	-15.267	-9.000	4.537	-2.483	-8.321	0.018
42	B	42	VAL	0	0.036	0.016	3.823	-0.506	0.051	0.014	-0.114	-0.457	0.000
43	B	43	ILE	0	-0.077	-0.041	6.526	-1.942	-1.942	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.068	-0.017	2.366	-3.210	-2.316	1.471	-0.559	-1.806	0.003
45	B	45	THR	0	0.012	-0.008	4.429	0.752	0.885	-0.001	-0.005	-0.127	0.000
46	B	46	SER	0	-0.037	-0.040	5.184	1.118	1.196	-0.001	0.000	-0.076	0.000
47	B	47	GLU	-1	-0.892	-0.929	7.152	18.612	18.612	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.881	-0.923	5.068	18.131	18.131	0.000	0.000	0.000	0.000
49	B	49	MET	0	0.005	-0.008	2.419	-0.939	1.356	1.652	-1.196	-2.751	0.009
50	B	50	LEU	0	-0.004	0.012	3.538	0.910	1.082	0.004	0.243	-0.419	0.000
51	B	51	ASN	0	-0.008	-0.020	6.224	0.053	0.053	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.054	0.053	3.115	-1.407	-1.096	0.021	-0.058	-0.275	0.000
53	B	53	ASN	0	0.022	0.011	6.304	0.156	0.156	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.055	-0.015	3.425	-0.648	0.096	0.044	-0.223	-0.564	0.000
55	B	55	GLU	-1	-0.927	-0.951	9.058	13.120	13.120	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.831	-0.885	12.115	13.289	13.289	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.017	-0.005	6.735	-0.234	-0.234	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.023	-0.016	10.871	0.071	0.071	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.012	0.019	12.918	-0.402	-0.402	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.773	0.868	13.468	-13.954	-13.954	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.834	0.941	9.904	-17.631	-17.631	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.019	-0.009	15.507	-0.398	-0.398	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.045	0.011	17.185	0.989	0.989	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.011	0.016	18.423	0.247	0.247	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.024	-0.003	14.627	-0.175	-0.175	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.015	0.006	11.537	1.087	1.087	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.015	-0.007	13.726	-0.988	-0.988	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.034	0.018	13.200	1.370	1.370	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.041	-0.026	13.958	-0.691	-0.691	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.037	0.023	14.483	1.058	1.058	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.021	0.006	15.879	-0.947	-0.947	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.030	-0.025	17.074	0.400	0.400	0.000	0.000	0.000	0.000
73	B	73	VAL	0	0.013	0.022	19.751	-0.316	-0.316	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.008	-0.003	18.633	0.540	0.540	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.020	0.000	17.626	-0.643	-0.643	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.918	0.948	19.309	-10.678	-10.678	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.005	0.006	16.971	-0.192	-0.192	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.086	-0.059	20.417	-0.532	-0.532	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.008	-0.013	21.224	-0.595	-0.595	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.019	-0.006	16.158	0.715	0.715	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.019	0.003	17.032	-0.585	-0.585	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.061	0.057	11.555	1.463	1.463	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.027	0.027	14.451	-1.219	-1.219	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.033	-0.008	13.371	0.523	0.523	0.000	0.000	0.000	0.000
85	B	85	CYS	0	0.007	-0.004	8.241	-0.220	-0.220	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.004	0.016	9.457	2.931	2.931	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.041	-0.026	10.992	-1.699	-1.699	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.893	0.933	13.304	-14.608	-14.608	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.006	-0.003	13.184	-0.943	-0.943	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.845	0.921	17.200	-12.451	-12.451	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.006	0.004	18.587	-0.067	-0.067	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.839	-0.916	21.502	11.470	11.470	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.041	-0.013	23.285	-0.610	-0.610	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.017	0.000	23.013	0.538	0.538	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.013	-0.008	19.625	-0.743	-0.743	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.005	0.008	22.925	-0.203	-0.203	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.893	0.946	21.324	-13.601	-13.601	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.014	0.009	22.377	0.663	0.663	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.038	-0.007	21.796	-0.639	-0.639	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.908	0.918	24.509	-10.181	-10.181	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.053	-0.039	21.877	0.438	0.438	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.837	0.890	23.003	-12.875	-12.875	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.008	0.001	18.850	0.651	0.651	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.001	-0.003	20.236	-0.715	-0.715	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.844	0.905	15.672	-16.501	-16.501	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.040	-0.011	16.942	-0.823	-0.823	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.026	-0.003	20.203	0.634	0.634	0.000	0.000	0.000	0.000
108	B	108	PRO	0	-0.023	-0.029	19.634	0.312	0.312	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.026	0.021	20.112	-0.812	-0.812	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.011	0.001	20.988	-0.240	-0.240	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.011	-0.021	19.119	0.891	0.891	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.019	-0.004	12.721	-0.206	-0.206	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.014	0.010	16.826	0.030	0.030	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.005	0.005	10.131	0.351	0.351	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.003	0.009	12.736	-1.066	-1.066	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.042	0.037	9.055	1.813	1.813	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.037	-0.010	8.331	-3.658	-3.658	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.062	0.024	5.190	5.303	5.438	-0.001	-0.006	-0.129	0.000
119	B	119	ASN	0	-0.034	-0.023	6.618	-1.835	-1.835	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.024	0.019	8.461	-2.269	-2.269	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.055	-0.017	10.461	-2.329	-2.329	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.004	-0.014	11.180	1.807	1.807	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.031	-0.020	11.076	-0.487	-0.487	0.000	0.000	0.000	0.000
124	B	124	GLY	0	-0.006	-0.011	12.940	-1.314	-1.314	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.031	-0.013	13.458	1.286	1.286	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.002	0.003	9.431	-0.960	-0.960	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.026	0.022	15.850	0.950	0.950	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.039	-0.022	13.550	1.089	1.089	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.052	0.021	16.106	-1.097	-1.097	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.049	0.006	13.703	1.474	1.474	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.770	0.838	15.935	-17.662	-17.662	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.074	0.032	17.712	0.398	0.398	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.076	-0.021	15.747	0.417	0.417	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.009	-0.018	15.272	0.821	0.821	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.018	-0.003	11.457	1.735	1.735	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.007	0.003	9.669	-1.979	-1.979	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.891	0.936	11.028	-16.054	-16.054	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.035	0.027	9.987	-1.835	-1.835	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.018	-0.017	9.730	-1.133	-1.133	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.047	-0.034	4.223	-2.482	-2.264	-0.001	-0.011	-0.206	0.000
141	B	141	LEU	0	0.070	0.050	5.482	-0.120	-0.120	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.050	0.015	2.868	15.279	19.055	0.913	-1.508	-3.181	0.003
143	B	143	GLY	0	0.055	0.024	1.801	-8.879	-10.635	9.066	-3.211	-4.099	0.011
144	B	144	SER	0	-0.032	-0.019	2.424	-1.891	-6.051	2.619	4.357	-2.815	-0.001
145	B	145	CYS	0	-0.051	0.004	2.016	-22.656	-30.101	31.593	-9.897	-14.251	0.065
146	B	146	GLY	0	0.022	0.005	3.857	-7.194	-6.729	0.034	-0.162	-0.336	0.003
147	B	147	SER	0	-0.069	-0.023	6.412	-6.119	-6.119	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.002	-0.013	8.500	1.207	1.207	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.033	-0.030	11.679	-0.248	-0.248	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.030	-0.034	13.897	-0.903	-0.903	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.034	0.007	17.603	-0.277	-0.277	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.023	-0.005	21.150	0.032	0.032	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.778	-0.854	24.018	12.007	12.007	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.030	0.008	27.506	-0.197	-0.197	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.916	-0.939	28.306	10.684	10.684	0.000	0.000	0.000	0.000
156	B	156	CYS	0	0.006	0.010	25.557	0.131	0.131	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.023	-0.013	19.836	0.052	0.052	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.027	-0.015	21.829	-0.120	-0.120	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.053	0.015	16.348	0.584	0.584	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.012	0.023	16.039	-0.709	-0.709	0.000	0.000	0.000	0.000
161	B	161	TYR	0	0.002	0.028	7.330	-1.086	-1.086	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.046	0.041	9.133	-0.188	-0.188	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.019	0.015	2.043	-23.836	-22.734	3.701	-1.826	-2.977	0.025
164	B	164	HIS	1	0.813	0.886	5.391	-35.082	-35.082	0.000	0.000	0.000	0.000
165	B	165	MET	0	0.014	0.021	2.219	-3.649	1.139	7.463	-4.723	-7.528	0.029
166	B	166	GLU	-1	-0.845	-0.904	2.188	32.420	30.172	2.243	2.942	-2.938	0.020
167	B	167	LEU	0	-0.020	-0.002	4.206	-3.076	-2.810	0.000	-0.037	-0.229	0.000
168	B	168	PRO	0	0.005	-0.005	7.108	-0.468	-0.468	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.071	-0.044	9.470	-2.107	-2.107	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.025	0.021	9.237	-2.190	-2.190	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.048	-0.003	9.856	0.196	0.196	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.016	-0.026	5.453	2.187	2.187	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.029	0.006	6.753	-5.768	-5.768	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.030	-0.001	6.935	6.451	6.451	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.051	-0.021	9.169	-2.052	-2.052	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.731	-0.847	12.043	18.760	18.760	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.026	-0.031	14.364	1.128	1.128	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.940	-0.956	16.213	14.161	14.161	0.000	0.000	0.000	0.000
179	B	179	GLY	0	-0.019	-0.005	12.904	-0.425	-0.425	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.015	-0.024	12.217	0.765	0.765	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.054	0.010	5.822	0.203	0.203	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.051	-0.009	12.059	-2.680	-2.680	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.064	0.024	12.840	1.330	1.330	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.063	-0.031	13.506	0.122	0.122	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.024	-0.004	8.409	-0.060	-0.060	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.010	-0.004	6.318	-1.131	-1.131	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.692	-0.845	4.036	31.858	32.433	0.001	-0.137	-0.439	0.000
188	B	188	ARG	1	0.810	0.915	2.413	-22.080	-21.234	2.501	-1.234	-2.113	-0.012
189	B	189	GLN	0	0.082	0.036	2.502	-5.879	-2.748	5.547	-2.021	-6.657	-0.011
190	B	190	THR	0	-0.023	-0.013	4.399	-2.104	-1.963	0.002	-0.045	-0.097	0.000
191	B	191	ALA	0	-0.017	-0.019	7.569	1.506	1.506	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.018	0.019	5.908	-2.426	-2.426	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.016	0.001	10.555	1.325	1.325	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.012	0.014	12.802	-0.514	-0.514	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.010	0.004	14.420	-0.794	-0.794	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.010	0.000	17.787	0.514	0.514	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.812	-0.906	18.131	16.679	16.679	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.030	-0.004	19.966	-0.770	-0.770	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.018	-0.003	22.520	0.622	0.622	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.004	0.013	20.727	-0.442	-0.442	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.039	-0.024	25.257	-0.171	-0.171	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.008	0.003	27.678	-0.273	-0.273	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.002	-0.014	23.515	-0.634	-0.634	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.008	0.021	27.497	-0.142	-0.142	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.009	-0.006	29.357	-0.300	-0.300	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.011	0.007	29.635	-0.289	-0.289	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.006	0.002	28.697	-0.241	-0.241	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.029	0.009	30.793	-0.190	-0.190	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.022	-0.031	34.173	-0.209	-0.209	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.028	0.017	32.111	-0.235	-0.235	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.022	-0.006	34.127	-0.130	-0.130	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.004	-0.001	35.684	-0.250	-0.250	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.040	-0.012	35.927	-0.213	-0.213	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.032	-0.031	34.182	-0.244	-0.244	0.000	0.000	0.000	0.000
215	B	215	GLY	0	0.018	0.025	38.230	-0.054	-0.054	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.914	-0.921	38.610	8.110	8.110	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.975	0.953	40.067	-7.119	-7.119	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.056	-0.025	37.059	-0.158	-0.158	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.032	0.011	37.834	-0.098	-0.098	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.026	0.017	40.565	0.043	0.043	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.013	-0.029	42.668	-0.174	-0.174	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.868	0.912	45.480	-6.281	-6.281	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.087	-0.027	45.433	-0.184	-0.184	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.071	0.008	44.717	0.107	0.107	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.054	-0.035	40.685	0.001	0.001	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.004	-0.004	43.499	0.109	0.109	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.093	0.039	36.763	0.085	0.085	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.003	0.002	38.865	0.330	0.330	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.741	-0.819	39.481	7.424	7.424	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.028	-0.010	33.708	0.053	0.053	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.022	0.002	34.796	0.355	0.355	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.023	-0.014	35.134	0.183	0.183	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.075	-0.035	36.811	0.049	0.049	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.070	0.028	32.738	0.146	0.146	0.000	0.000	0.000	0.000
235	B	235	MET	0	-0.008	-0.001	30.548	0.212	0.212	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.886	0.952	31.183	-8.165	-8.165	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.031	-0.020	31.015	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.055	-0.029	23.702	0.195	0.195	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.021	0.003	26.476	0.574	0.574	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.926	-0.954	25.530	12.228	12.228	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.023	0.005	27.846	-0.355	-0.355	0.000	0.000	0.000	0.000
242	B	242	LEU	0	0.015	0.004	30.620	0.231	0.231	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.018	-0.009	31.764	-0.354	-0.354	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.010	-0.031	34.304	-0.087	-0.087	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.859	-0.921	32.882	9.362	9.362	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.018	0.012	28.120	-0.319	-0.319	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.043	-0.024	32.957	-0.049	-0.049	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.840	-0.916	36.516	8.170	8.170	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.056	-0.025	30.710	-0.021	-0.021	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.050	-0.023	32.373	0.084	0.084	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.031	0.026	35.479	-0.209	-0.209	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.018	-0.024	36.360	-0.200	-0.200	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.028	0.016	32.956	-0.112	-0.112	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.045	-0.029	37.652	-0.203	-0.203	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.009	-0.014	40.366	-0.200	-0.200	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.060	-0.020	38.585	-0.038	-0.038	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.027	-0.035	39.364	-0.138	-0.138	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.011	0.010	42.432	-0.139	-0.139	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.027	-0.002	41.381	-0.146	-0.146	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.049	0.059	41.690	0.204	0.204	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.083	0.039	37.056	0.076	0.076	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.023	-0.019	39.255	0.163	0.163	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.815	-0.897	41.379	7.175	7.175	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.013	0.011	36.665	0.012	0.012	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.071	-0.036	37.144	0.244	0.244	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.009	-0.007	38.206	0.088	0.088	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.022	-0.010	39.142	0.070	0.070	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.039	0.011	32.389	0.068	0.068	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.852	0.922	36.211	-7.733	-7.733	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.872	-0.914	38.161	7.489	7.489	0.000	0.000	0.000	0.000
271	B	271	LEU	0	0.002	-0.003	35.036	0.008	0.008	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.047	-0.020	31.579	0.141	0.141	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.111	-0.034	35.248	-0.010	-0.010	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.015	-0.008	38.529	-0.117	-0.117	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.035	0.040	35.298	0.001	0.001	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.000	0.013	31.899	-0.234	-0.234	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.046	-0.023	37.131	-0.182	-0.182	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.022	0.008	37.685	-0.196	-0.196	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.857	0.946	37.846	-7.931	-7.931	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.001	-0.003	33.066	0.201	0.201	0.000	0.000	0.000	0.000
281	B	281	ILE	0	0.002	-0.002	32.895	-0.309	-0.309	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.002	0.006	31.091	0.367	0.367	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.031	-0.012	30.303	0.360	0.360	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.032	-0.038	26.909	0.218	0.218	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.022	-0.006	29.318	-0.382	-0.382	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.046	-0.014	24.703	-0.206	-0.206	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.008	-0.011	28.860	-0.053	-0.053	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.817	-0.880	24.200	13.560	13.560	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.738	-0.837	22.694	13.899	13.899	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.815	-0.887	18.191	18.175	18.175	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.040	-0.020	22.285	0.313	0.313	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.006	0.002	24.022	-0.293	-0.293	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.039	0.000	26.341	-0.188	-0.188	0.000	0.000	0.000	0.000
294	B	294	PHE	0	-0.002	0.002	26.246	-0.258	-0.258	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.735	-0.853	24.259	13.213	13.213	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.010	-0.003	27.535	-0.146	-0.146	0.000	0.000	0.000	0.000
297	B	297	VAL	0	-0.004	-0.003	30.587	-0.243	-0.243	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.807	0.925	23.111	-13.130	-13.130	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.032	-0.024	26.683	-0.243	-0.243	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.030	0.000	30.793	-0.078	-0.078	0.000	0.000	0.000	0.000
301	B	301	SER	0	0.016	0.017	34.030	-0.113	-0.113	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.048	0.021	37.570	0.044	0.044	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.075	-0.039	39.827	-0.174	-0.174	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.005	-0.007	41.215	0.199	0.199	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.077	-0.030	41.629	-0.222	-0.222	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.939	-0.966	43.435	6.863	6.863	0.000	0.000	0.000	0.000
307	B	501	HOH	0	-0.033	-0.034	5.781	0.621	0.621	0.000	0.000	0.000	0.000
308	B	503	HOH	0	-0.001	-0.011	27.639	-0.109	-0.109	0.000	0.000	0.000	0.000
309	B	508	HOH	0	-0.021	-0.026	43.809	0.072	0.072	0.000	0.000	0.000	0.000
310	B	509	HOH	0	-0.032	-0.040	17.900	0.317	0.317	0.000	0.000	0.000	0.000
311	B	510	HOH	0	0.009	0.000	34.951	0.113	0.113	0.000	0.000	0.000	0.000
312	B	512	HOH	0	-0.030	-0.030	14.945	0.139	0.139	0.000	0.000	0.000	0.000
313	B	515	HOH	0	-0.011	-0.032	26.469	0.203	0.203	0.000	0.000	0.000	0.000
314	B	518	HOH	0	-0.022	-0.024	44.577	0.033	0.033	0.000	0.000	0.000	0.000
315	B	519	HOH	0	-0.059	-0.050	36.847	0.122	0.122	0.000	0.000	0.000	0.000
316	B	520	HOH	0	-0.019	-0.027	11.520	1.145	1.145	0.000	0.000	0.000	0.000
317	B	521	HOH	0	0.002	-0.001	21.671	0.019	0.019	0.000	0.000	0.000	0.000
318	B	522	HOH	0	0.046	0.029	50.648	-0.026	-0.026	0.000	0.000	0.000	0.000
319	B	523	HOH	0	-0.015	-0.012	42.667	0.030	0.030	0.000	0.000	0.000	0.000
320	B	525	HOH	0	-0.015	-0.020	39.135	-0.045	-0.045	0.000	0.000	0.000	0.000
321	B	526	HOH	0	-0.014	-0.029	11.292	0.240	0.240	0.000	0.000	0.000	0.000
322	B	536	HOH	0	-0.005	-0.003	12.631	0.102	0.102	0.000	0.000	0.000	0.000
323	B	538	HOH	0	0.005	-0.004	38.553	0.055	0.055	0.000	0.000	0.000	0.000
324	B	539	HOH	0	0.047	0.030	53.864	0.033	0.033	0.000	0.000	0.000	0.000
325	B	542	HOH	0	-0.014	-0.026	45.054	0.048	0.048	0.000	0.000	0.000	0.000
326	B	546	HOH	0	-0.018	-0.014	23.415	-0.044	-0.044	0.000	0.000	0.000	0.000
327	B	547	HOH	0	0.015	-0.001	42.442	0.053	0.053	0.000	0.000	0.000	0.000
328	B	549	HOH	0	-0.012	-0.012	19.190	0.297	0.297	0.000	0.000	0.000	0.000
329	B	553	HOH	0	0.032	0.024	41.666	-0.026	-0.026	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #330(B:401:3WL )