FMO DATABASE

FMODB ID: R5558

Calculation Name: 6M2N-C-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: C

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	335
LigandCharge	3WL=-1,CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4460088.913676
FMO2-HF: Nuclear repulsion	4335323.168931
FMO2-HF: Total energy	-124765.744745
FMO2-MP2: Total energy	-125116.877877

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.
-84.888	-72.162	62.788	-20.556	-54.958	-0.182

Interactive mode: IFIE and PIEDA for fragment #335(C:401:3WL )

Summations of interaction energy for fragment #335(C: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.
-84.888	-72.162	62.788	-20.556	-54.958	0.182

Interaction energy analysis for fragmet #335(C: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 : -0.918

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	C	1	SER	0	0.004	0.007	36.436	-0.160	-0.160	0.000	0.000	0.000	0.000
2	C	2	GLY	0	-0.032	-0.008	33.162	0.137	0.137	0.000	0.000	0.000	0.000
3	C	3	PHE	0	0.022	0.008	27.939	-0.009	-0.009	0.000	0.000	0.000	0.000
4	C	4	ARG	1	0.928	0.951	25.727	-11.784	-11.784	0.000	0.000	0.000	0.000
5	C	5	LYS	1	0.902	0.948	19.769	-16.065	-16.065	0.000	0.000	0.000	0.000
6	C	6	MET	0	-0.027	0.009	22.131	0.463	0.463	0.000	0.000	0.000	0.000
7	C	7	ALA	0	0.021	0.013	18.963	0.051	0.051	0.000	0.000	0.000	0.000
8	C	8	PHE	0	0.001	-0.008	20.400	-0.841	-0.841	0.000	0.000	0.000	0.000
9	C	9	PRO	0	0.023	0.003	20.707	0.589	0.589	0.000	0.000	0.000	0.000
10	C	10	SER	0	0.016	-0.011	17.801	-0.005	-0.005	0.000	0.000	0.000	0.000
11	C	11	GLY	0	0.032	0.027	19.262	0.430	0.430	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.848	0.907	21.437	-11.882	-11.882	0.000	0.000	0.000	0.000
13	C	13	VAL	0	0.023	0.012	15.519	0.032	0.032	0.000	0.000	0.000	0.000
14	C	14	GLU	-1	-0.845	-0.904	16.879	16.625	16.625	0.000	0.000	0.000	0.000
15	C	15	GLY	0	-0.093	-0.036	17.703	0.256	0.256	0.000	0.000	0.000	0.000
16	C	16	CYS	0	-0.011	-0.003	17.438	-0.798	-0.798	0.000	0.000	0.000	0.000
17	C	17	MET	0	-0.057	0.014	11.015	0.245	0.245	0.000	0.000	0.000	0.000
18	C	18	VAL	0	-0.012	-0.003	12.852	-1.157	-1.157	0.000	0.000	0.000	0.000
19	C	19	GLN	0	0.013	-0.005	9.060	3.115	3.115	0.000	0.000	0.000	0.000
20	C	20	VAL	0	-0.021	-0.013	8.863	-2.133	-2.133	0.000	0.000	0.000	0.000
21	C	21	THR	0	-0.008	-0.020	8.024	1.940	1.940	0.000	0.000	0.000	0.000
22	C	22	CYM	-1	-0.758	-0.822	9.029	17.043	17.043	0.000	0.000	0.000	0.000
23	C	23	GLY	0	-0.003	-0.005	9.993	0.555	0.555	0.000	0.000	0.000	0.000
24	C	24	THR	0	-0.017	-0.010	8.759	-0.520	-0.520	0.000	0.000	0.000	0.000
25	C	25	THR	0	-0.011	0.010	3.954	1.233	1.425	0.001	-0.026	-0.167	0.000
26	C	26	THR	0	0.021	0.008	4.923	-2.026	-2.026	0.000	0.000	0.000	0.000
27	C	27	LEU	0	-0.039	-0.014	3.051	3.738	4.980	0.053	-0.453	-0.842	0.001
28	C	28	ASN	0	-0.038	-0.028	4.862	-9.736	-9.623	-0.001	-0.006	-0.107	0.000
29	C	29	GLY	0	0.010	-0.002	7.947	1.030	1.030	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.012	-0.010	11.133	-0.454	-0.454	0.000	0.000	0.000	0.000
31	C	31	TRP	0	-0.016	-0.026	14.333	-0.655	-0.655	0.000	0.000	0.000	0.000
32	C	32	LEU	0	0.019	0.012	17.426	-0.306	-0.306	0.000	0.000	0.000	0.000
33	C	33	ASP	-1	-0.739	-0.837	20.577	12.838	12.838	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.890	-0.913	22.540	12.083	12.083	0.000	0.000	0.000	0.000
35	C	35	VAL	0	-0.021	-0.003	18.307	-0.015	-0.015	0.000	0.000	0.000	0.000
36	C	36	VAL	0	0.007	0.002	13.485	0.358	0.358	0.000	0.000	0.000	0.000
37	C	37	TYR	0	-0.011	-0.016	14.385	0.138	0.138	0.000	0.000	0.000	0.000
38	C	38	CYS	0	0.032	0.017	9.019	0.498	0.498	0.000	0.000	0.000	0.000
39	C	39	PRO	0	0.025	0.017	6.200	-2.572	-2.572	0.000	0.000	0.000	0.000
40	C	40	ARG	1	0.841	0.890	7.021	-22.220	-22.220	0.000	0.000	0.000	0.000
41	C	41	HIS	0	-0.050	-0.031	2.343	-14.879	-9.654	3.063	-1.955	-6.333	0.009
42	C	42	VAL	0	0.017	0.008	3.347	-2.278	-1.141	0.036	-0.488	-0.685	-0.004
43	C	43	ILE	0	-0.066	-0.032	5.981	-1.679	-1.679	0.000	0.000	0.000	0.000
44	C	44	CYS	0	-0.077	-0.027	2.522	-2.230	-1.337	0.379	-0.214	-1.058	-0.001
45	C	45	THR	0	0.026	0.016	4.678	1.063	1.171	-0.001	-0.005	-0.102	0.000
46	C	46	SER	0	-0.013	-0.036	5.672	0.874	0.874	0.000	0.000	0.000	0.000
47	C	47	GLU	-1	-0.886	-0.940	7.307	17.273	17.273	0.000	0.000	0.000	0.000
48	C	48	ASP	-1	-0.885	-0.934	5.846	17.280	17.280	0.000	0.000	0.000	0.000
49	C	49	MET	0	-0.023	-0.011	2.686	-0.846	1.161	3.081	-0.938	-4.149	0.006
50	C	50	LEU	0	0.033	0.029	3.479	-0.368	0.315	0.017	-0.235	-0.465	-0.003
51	C	51	ASN	0	-0.083	-0.056	6.214	-0.122	-0.122	0.000	0.000	0.000	0.000
52	C	52	PRO	0	0.047	0.053	3.943	-1.083	-0.974	0.000	-0.014	-0.095	0.000
53	C	53	ASN	0	-0.001	-0.006	7.006	0.168	0.168	0.000	0.000	0.000	0.000
54	C	54	TYR	0	0.043	-0.019	4.098	-0.783	-0.473	0.002	-0.035	-0.277	0.000
55	C	55	GLU	-1	-0.908	-0.940	9.820	12.768	12.768	0.000	0.000	0.000	0.000
56	C	56	ASP	-1	-0.803	-0.893	13.377	12.108	12.108	0.000	0.000	0.000	0.000
57	C	57	LEU	0	-0.054	-0.043	7.371	-0.257	-0.257	0.000	0.000	0.000	0.000
58	C	58	LEU	0	-0.045	-0.019	11.396	0.004	0.004	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.017	-0.009	12.780	-0.376	-0.376	0.000	0.000	0.000	0.000
60	C	60	ARG	1	0.803	0.889	14.564	-12.692	-12.692	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.752	0.862	9.490	-17.838	-17.838	0.000	0.000	0.000	0.000
62	C	62	SER	0	-0.035	-0.034	15.812	-0.402	-0.402	0.000	0.000	0.000	0.000
63	C	63	ASN	0	0.024	-0.002	17.164	0.840	0.840	0.000	0.000	0.000	0.000
64	C	64	HIS	0	-0.001	0.002	18.486	0.758	0.758	0.000	0.000	0.000	0.000
65	C	65	ASN	0	0.014	0.014	14.558	-0.327	-0.327	0.000	0.000	0.000	0.000
66	C	66	PHE	0	0.038	0.014	11.195	0.573	0.573	0.000	0.000	0.000	0.000
67	C	67	LEU	0	-0.025	0.002	13.435	-0.923	-0.923	0.000	0.000	0.000	0.000
68	C	68	VAL	0	0.033	0.014	12.779	1.324	1.324	0.000	0.000	0.000	0.000
69	C	69	GLN	0	-0.016	-0.016	13.779	-1.598	-1.598	0.000	0.000	0.000	0.000
70	C	70	ALA	0	0.048	0.026	14.562	1.244	1.244	0.000	0.000	0.000	0.000
71	C	71	GLY	0	0.010	-0.001	16.149	-0.900	-0.900	0.000	0.000	0.000	0.000
72	C	72	ASN	0	-0.049	-0.031	17.624	-0.128	-0.128	0.000	0.000	0.000	0.000
73	C	73	VAL	0	0.013	0.024	20.328	-0.461	-0.461	0.000	0.000	0.000	0.000
74	C	74	GLN	0	0.009	0.002	17.771	0.800	0.800	0.000	0.000	0.000	0.000
75	C	75	LEU	0	-0.009	0.003	17.839	-0.619	-0.619	0.000	0.000	0.000	0.000
76	C	76	ARG	1	0.942	0.979	18.843	-10.771	-10.771	0.000	0.000	0.000	0.000
77	C	77	VAL	0	0.032	0.021	16.671	-0.055	-0.055	0.000	0.000	0.000	0.000
78	C	78	ILE	0	-0.051	-0.041	20.080	-0.503	-0.503	0.000	0.000	0.000	0.000
79	C	79	GLY	0	-0.012	-0.010	20.984	-0.549	-0.549	0.000	0.000	0.000	0.000
80	C	80	HIS	1	0.869	0.943	15.292	-13.281	-13.281	0.000	0.000	0.000	0.000
81	C	81	SER	0	0.013	0.011	16.228	-0.597	-0.597	0.000	0.000	0.000	0.000
82	C	82	MET	0	0.020	0.033	9.982	1.075	1.075	0.000	0.000	0.000	0.000
83	C	83	GLN	0	0.048	0.048	14.558	-1.232	-1.232	0.000	0.000	0.000	0.000
84	C	84	ASN	0	-0.011	0.002	14.451	0.475	0.475	0.000	0.000	0.000	0.000
85	C	85	CYS	0	-0.025	-0.011	9.561	-0.152	-0.152	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.001	0.013	9.821	2.886	2.886	0.000	0.000	0.000	0.000
87	C	87	LEU	0	-0.027	-0.024	10.569	-1.740	-1.740	0.000	0.000	0.000	0.000
88	C	88	LYS	1	0.851	0.913	12.521	-14.348	-14.348	0.000	0.000	0.000	0.000
89	C	89	LEU	0	0.001	-0.011	13.164	-0.917	-0.917	0.000	0.000	0.000	0.000
90	C	90	LYS	1	0.870	0.945	17.276	-11.778	-11.778	0.000	0.000	0.000	0.000
91	C	91	VAL	0	0.016	-0.006	18.384	-0.070	-0.070	0.000	0.000	0.000	0.000
92	C	92	ASP	-1	-0.904	-0.951	21.350	11.716	11.716	0.000	0.000	0.000	0.000
93	C	93	THR	0	-0.027	-0.020	23.035	-0.617	-0.617	0.000	0.000	0.000	0.000
94	C	94	ALA	0	0.012	-0.013	23.006	0.554	0.554	0.000	0.000	0.000	0.000
95	C	95	ASN	0	-0.035	-0.032	20.116	-0.882	-0.882	0.000	0.000	0.000	0.000
96	C	96	PRO	0	0.015	0.016	23.294	-0.221	-0.221	0.000	0.000	0.000	0.000
97	C	97	LYS	1	0.898	0.950	22.380	-13.654	-13.654	0.000	0.000	0.000	0.000
98	C	98	THR	0	0.008	0.000	22.997	0.692	0.692	0.000	0.000	0.000	0.000
99	C	99	PRO	0	-0.037	-0.007	22.152	-0.595	-0.595	0.000	0.000	0.000	0.000
100	C	100	LYS	1	0.938	0.965	25.076	-10.470	-10.470	0.000	0.000	0.000	0.000
101	C	101	TYR	0	-0.066	-0.052	21.964	0.553	0.553	0.000	0.000	0.000	0.000
102	C	102	LYS	1	0.923	0.953	23.281	-13.108	-13.108	0.000	0.000	0.000	0.000
103	C	103	PHE	0	-0.017	-0.007	19.013	0.770	0.770	0.000	0.000	0.000	0.000
104	C	104	VAL	0	-0.002	-0.013	20.273	-0.767	-0.767	0.000	0.000	0.000	0.000
105	C	105	ARG	1	0.812	0.896	16.471	-16.741	-16.741	0.000	0.000	0.000	0.000
106	C	106	ILE	0	-0.025	-0.009	16.870	-0.970	-0.970	0.000	0.000	0.000	0.000
107	C	107	GLN	0	0.031	-0.001	20.160	0.600	0.600	0.000	0.000	0.000	0.000
108	C	108	PRO	0	0.014	0.001	19.684	0.422	0.422	0.000	0.000	0.000	0.000
109	C	109	GLY	0	0.042	0.025	20.333	-0.880	-0.880	0.000	0.000	0.000	0.000
110	C	110	GLN	0	-0.012	0.002	21.177	-0.242	-0.242	0.000	0.000	0.000	0.000
111	C	111	THR	0	-0.048	-0.037	19.268	0.899	0.899	0.000	0.000	0.000	0.000
112	C	112	PHE	0	-0.017	0.002	12.908	-0.154	-0.154	0.000	0.000	0.000	0.000
113	C	113	SER	0	0.032	0.025	16.871	0.122	0.122	0.000	0.000	0.000	0.000
114	C	114	VAL	0	-0.004	0.004	10.225	0.388	0.388	0.000	0.000	0.000	0.000
115	C	115	LEU	0	0.014	0.011	12.681	-0.992	-0.992	0.000	0.000	0.000	0.000
116	C	116	ALA	0	0.044	0.043	8.916	1.965	1.965	0.000	0.000	0.000	0.000
117	C	117	CYS	0	-0.060	-0.026	8.029	-4.313	-4.313	0.000	0.000	0.000	0.000
118	C	118	TYR	0	0.058	0.026	5.133	7.020	7.142	-0.001	-0.005	-0.117	0.000
119	C	119	ASN	0	-0.015	-0.005	7.195	-1.783	-1.783	0.000	0.000	0.000	0.000
120	C	120	GLY	0	0.013	0.010	8.989	-2.540	-2.540	0.000	0.000	0.000	0.000
121	C	121	SER	0	-0.029	-0.004	11.024	-2.420	-2.420	0.000	0.000	0.000	0.000
122	C	122	PRO	0	-0.016	-0.032	11.811	1.869	1.869	0.000	0.000	0.000	0.000
123	C	123	SER	0	-0.058	-0.019	10.849	-0.717	-0.717	0.000	0.000	0.000	0.000
124	C	124	GLY	0	0.024	0.003	13.006	-1.267	-1.267	0.000	0.000	0.000	0.000
125	C	125	VAL	0	-0.022	-0.012	13.378	1.408	1.408	0.000	0.000	0.000	0.000
126	C	126	TYR	0	-0.004	0.007	9.325	-0.926	-0.926	0.000	0.000	0.000	0.000
127	C	127	GLN	0	0.035	0.022	15.753	1.086	1.086	0.000	0.000	0.000	0.000
128	C	128	CYS	0	-0.044	-0.011	13.508	1.487	1.487	0.000	0.000	0.000	0.000
129	C	129	ALA	0	0.057	0.024	16.141	-1.294	-1.294	0.000	0.000	0.000	0.000
130	C	130	MET	0	-0.037	0.003	14.066	1.055	1.055	0.000	0.000	0.000	0.000
131	C	131	ARG	1	0.767	0.855	15.776	-18.620	-18.620	0.000	0.000	0.000	0.000
132	C	132	PRO	0	0.018	0.014	17.825	0.367	0.367	0.000	0.000	0.000	0.000
133	C	133	ASN	0	0.009	0.025	15.605	0.370	0.370	0.000	0.000	0.000	0.000
134	C	134	PHE	0	-0.003	-0.010	15.187	0.892	0.892	0.000	0.000	0.000	0.000
135	C	135	THR	0	-0.027	0.002	11.351	1.630	1.630	0.000	0.000	0.000	0.000
136	C	136	ILE	0	-0.002	-0.003	9.817	-2.251	-2.251	0.000	0.000	0.000	0.000
137	C	137	LYS	1	0.916	0.963	10.933	-18.302	-18.302	0.000	0.000	0.000	0.000
138	C	138	GLY	0	0.032	0.030	9.676	-1.798	-1.798	0.000	0.000	0.000	0.000
139	C	139	SER	0	-0.020	-0.029	9.581	-1.212	-1.212	0.000	0.000	0.000	0.000
140	C	140	PHE	0	-0.051	-0.033	4.034	-2.920	-2.667	0.000	-0.018	-0.234	0.000
141	C	141	LEU	0	0.063	0.041	5.341	-1.253	-1.181	-0.001	-0.019	-0.052	0.000
142	C	142	ASN	0	0.026	0.010	2.764	14.084	17.506	1.235	-1.524	-3.134	0.004
143	C	143	GLY	0	0.048	0.016	2.185	-16.746	-17.674	7.017	-1.986	-4.104	0.019
144	C	144	SER	0	-0.012	-0.005	2.203	-13.620	-15.095	3.954	0.974	-3.453	0.013
145	C	145	CYS	0	-0.048	0.005	2.043	-27.283	-33.143	27.451	-8.240	-13.351	0.058
146	C	146	GLY	0	0.021	0.007	3.961	-7.809	-7.421	0.024	-0.136	-0.276	0.002
147	C	147	SER	0	-0.050	-0.021	6.410	-6.333	-6.333	0.000	0.000	0.000	0.000
148	C	148	VAL	0	-0.004	-0.013	8.543	0.975	0.975	0.000	0.000	0.000	0.000
149	C	149	GLY	0	-0.021	-0.018	11.732	-0.192	-0.192	0.000	0.000	0.000	0.000
150	C	150	PHE	0	-0.049	-0.040	14.020	-0.807	-0.807	0.000	0.000	0.000	0.000
151	C	151	ASN	0	0.041	0.004	17.702	-0.012	-0.012	0.000	0.000	0.000	0.000
152	C	152	ILE	0	-0.051	-0.020	21.256	0.028	0.028	0.000	0.000	0.000	0.000
153	C	153	ASP	-1	-0.873	-0.930	24.336	11.964	11.964	0.000	0.000	0.000	0.000
154	C	154	TYR	0	0.015	0.000	27.993	-0.097	-0.097	0.000	0.000	0.000	0.000
155	C	155	ASP	-1	-0.865	-0.939	28.164	10.821	10.821	0.000	0.000	0.000	0.000
156	C	156	CYS	0	-0.039	-0.005	25.696	0.047	0.047	0.000	0.000	0.000	0.000
157	C	157	VAL	0	0.019	0.016	19.938	0.119	0.119	0.000	0.000	0.000	0.000
158	C	158	SER	0	0.015	0.013	21.919	-0.421	-0.421	0.000	0.000	0.000	0.000
159	C	159	PHE	0	0.057	0.026	16.400	0.604	0.604	0.000	0.000	0.000	0.000
160	C	160	CYS	0	0.011	0.018	16.227	-0.747	-0.747	0.000	0.000	0.000	0.000
161	C	161	TYR	0	-0.019	0.018	7.626	-1.067	-1.067	0.000	0.000	0.000	0.000
162	C	162	MET	0	0.039	0.036	9.286	-0.219	-0.219	0.000	0.000	0.000	0.000
163	C	163	HIS	0	0.015	0.010	1.998	-25.475	-24.846	4.225	-1.881	-2.973	0.026
164	C	164	HIS	1	0.811	0.883	5.556	-34.511	-34.511	0.000	0.000	0.000	0.000
165	C	165	MET	0	0.025	0.018	2.292	-1.730	2.079	6.034	-4.150	-5.694	0.028
166	C	166	GLU	-1	-0.837	-0.896	2.025	32.577	29.897	4.579	1.491	-3.390	0.025
167	C	167	LEU	0	-0.035	-0.010	4.040	-3.589	-3.266	0.001	-0.049	-0.274	0.001
168	C	168	PRO	0	0.030	0.008	7.072	-0.085	-0.085	0.000	0.000	0.000	0.000
169	C	169	THR	0	-0.062	-0.037	9.356	-0.385	-0.385	0.000	0.000	0.000	0.000
170	C	170	GLY	0	0.051	0.032	8.670	-2.129	-2.129	0.000	0.000	0.000	0.000
171	C	171	VAL	0	-0.055	0.002	9.353	0.619	0.619	0.000	0.000	0.000	0.000
172	C	172	HIS	0	-0.026	-0.032	5.188	0.314	0.545	-0.001	-0.003	-0.227	0.000
173	C	173	ALA	0	0.035	0.011	6.654	-5.703	-5.703	0.000	0.000	0.000	0.000
174	C	174	GLY	0	0.017	-0.009	7.093	6.501	6.501	0.000	0.000	0.000	0.000
175	C	175	THR	0	-0.060	-0.031	9.319	-1.958	-1.958	0.000	0.000	0.000	0.000
176	C	176	ASP	-1	-0.759	-0.850	12.444	18.896	18.896	0.000	0.000	0.000	0.000
177	C	177	LEU	0	0.011	-0.006	14.458	1.139	1.139	0.000	0.000	0.000	0.000
178	C	178	GLU	-1	-0.966	-0.966	16.208	14.223	14.223	0.000	0.000	0.000	0.000
179	C	179	GLY	0	-0.008	-0.002	13.560	-0.556	-0.556	0.000	0.000	0.000	0.000
180	C	180	ASN	0	-0.025	-0.034	13.836	0.011	0.011	0.000	0.000	0.000	0.000
181	C	181	PHE	0	0.046	0.006	7.297	0.909	0.909	0.000	0.000	0.000	0.000
182	C	182	TYR	0	-0.059	-0.016	12.983	-2.634	-2.634	0.000	0.000	0.000	0.000
183	C	183	GLY	0	0.062	0.028	13.000	1.489	1.489	0.000	0.000	0.000	0.000
184	C	184	PRO	0	-0.068	-0.026	13.755	0.479	0.479	0.000	0.000	0.000	0.000
185	C	185	PHE	0	-0.010	-0.011	8.821	0.213	0.213	0.000	0.000	0.000	0.000
186	C	186	VAL	0	0.020	0.011	7.133	-0.917	-0.917	0.000	0.000	0.000	0.000
187	C	187	ASP	-1	-0.746	-0.814	5.024	27.401	27.751	0.000	-0.024	-0.326	0.000
188	C	188	ARG	1	0.880	0.931	3.604	-20.548	-19.886	0.020	-0.151	-0.531	0.000
189	C	189	GLN	0	0.030	0.022	2.369	-1.729	-0.136	1.544	-0.817	-2.319	-0.002
190	C	190	THR	0	-0.032	-0.022	3.138	-2.087	-2.291	0.077	0.351	-0.223	0.000
191	C	191	ALA	0	0.000	0.007	6.752	1.870	1.870	0.000	0.000	0.000	0.000
192	C	192	GLN	0	-0.005	0.000	5.730	-1.874	-1.874	0.000	0.000	0.000	0.000
193	C	193	ALA	0	0.044	0.014	10.178	1.468	1.468	0.000	0.000	0.000	0.000
194	C	194	ALA	0	0.023	0.021	12.265	-0.748	-0.748	0.000	0.000	0.000	0.000
195	C	195	GLY	0	0.032	0.019	13.785	-0.939	-0.939	0.000	0.000	0.000	0.000
196	C	196	THR	0	-0.012	-0.014	17.432	0.474	0.474	0.000	0.000	0.000	0.000
197	C	197	ASP	-1	-0.827	-0.900	18.020	17.087	17.087	0.000	0.000	0.000	0.000
198	C	198	THR	0	-0.064	-0.053	19.892	-0.852	-0.852	0.000	0.000	0.000	0.000
199	C	199	THR	0	-0.016	0.003	22.207	0.696	0.696	0.000	0.000	0.000	0.000
200	C	200	ILE	0	-0.012	0.007	20.798	-0.550	-0.550	0.000	0.000	0.000	0.000
201	C	201	THR	0	0.025	-0.031	25.280	-0.122	-0.122	0.000	0.000	0.000	0.000
202	C	202	VAL	0	0.014	-0.004	27.818	-0.257	-0.257	0.000	0.000	0.000	0.000
203	C	203	ASN	0	0.002	-0.001	23.489	-0.664	-0.664	0.000	0.000	0.000	0.000
204	C	204	VAL	0	0.010	0.027	27.323	-0.127	-0.127	0.000	0.000	0.000	0.000
205	C	205	LEU	0	0.012	0.000	29.124	-0.289	-0.289	0.000	0.000	0.000	0.000
206	C	206	ALA	0	0.008	0.013	29.481	-0.311	-0.311	0.000	0.000	0.000	0.000
207	C	207	TRP	0	0.000	-0.001	28.334	-0.217	-0.217	0.000	0.000	0.000	0.000
208	C	208	LEU	0	0.029	0.018	30.491	-0.177	-0.177	0.000	0.000	0.000	0.000
209	C	209	TYR	0	-0.018	-0.035	33.861	-0.227	-0.227	0.000	0.000	0.000	0.000
210	C	210	ALA	0	0.023	0.023	31.776	-0.238	-0.238	0.000	0.000	0.000	0.000
211	C	211	ALA	0	0.024	0.009	33.747	-0.141	-0.141	0.000	0.000	0.000	0.000
212	C	212	VAL	0	-0.036	-0.013	35.191	-0.285	-0.285	0.000	0.000	0.000	0.000
213	C	213	ILE	0	-0.034	-0.018	35.541	-0.222	-0.222	0.000	0.000	0.000	0.000
214	C	214	ASN	0	-0.086	-0.049	34.251	-0.163	-0.163	0.000	0.000	0.000	0.000
215	C	215	GLY	0	-0.036	-0.009	37.683	-0.064	-0.064	0.000	0.000	0.000	0.000
216	C	216	ASP	-1	-0.902	-0.960	36.434	8.746	8.746	0.000	0.000	0.000	0.000
217	C	217	ARG	1	0.972	0.964	38.786	-7.431	-7.431	0.000	0.000	0.000	0.000
218	C	218	TRP	0	-0.040	-0.016	36.367	-0.276	-0.276	0.000	0.000	0.000	0.000
219	C	219	PHE	0	0.034	0.015	37.014	-0.131	-0.131	0.000	0.000	0.000	0.000
220	C	220	LEU	0	-0.016	0.022	40.228	-0.011	-0.011	0.000	0.000	0.000	0.000
221	C	221	ASN	0	-0.051	-0.035	42.484	-0.224	-0.224	0.000	0.000	0.000	0.000
222	C	222	ARG	1	0.930	0.972	45.457	-6.793	-6.793	0.000	0.000	0.000	0.000
223	C	223	PHE	0	0.010	0.007	44.815	-0.207	-0.207	0.000	0.000	0.000	0.000
224	C	224	THR	0	0.078	0.046	45.443	0.064	0.064	0.000	0.000	0.000	0.000
225	C	225	THR	0	-0.034	-0.036	41.171	0.137	0.137	0.000	0.000	0.000	0.000
226	C	226	THR	0	-0.002	0.014	43.540	0.056	0.056	0.000	0.000	0.000	0.000
227	C	227	LEU	0	0.081	0.038	36.996	0.083	0.083	0.000	0.000	0.000	0.000
228	C	228	ASN	0	0.009	-0.009	38.971	0.316	0.316	0.000	0.000	0.000	0.000
229	C	229	ASP	-1	-0.846	-0.923	39.425	7.753	7.753	0.000	0.000	0.000	0.000
230	C	230	PHE	0	0.064	0.026	33.968	0.075	0.075	0.000	0.000	0.000	0.000
231	C	231	ASN	0	0.014	0.000	34.603	0.447	0.447	0.000	0.000	0.000	0.000
232	C	232	LEU	0	-0.012	-0.006	35.177	0.185	0.185	0.000	0.000	0.000	0.000
233	C	233	VAL	0	-0.059	-0.026	36.298	0.089	0.089	0.000	0.000	0.000	0.000
234	C	234	ALA	0	0.039	0.023	32.233	0.174	0.174	0.000	0.000	0.000	0.000
235	C	235	MET	0	0.021	0.008	30.975	0.207	0.207	0.000	0.000	0.000	0.000
236	C	236	LYS	1	0.892	0.953	30.819	-8.430	-8.430	0.000	0.000	0.000	0.000
237	C	237	TYR	0	-0.012	-0.007	30.506	0.075	0.075	0.000	0.000	0.000	0.000
238	C	238	ASN	0	-0.005	0.002	24.207	0.001	0.001	0.000	0.000	0.000	0.000
239	C	239	TYR	0	-0.013	0.004	26.311	0.528	0.528	0.000	0.000	0.000	0.000
240	C	240	GLU	-1	-0.828	-0.904	24.767	12.381	12.381	0.000	0.000	0.000	0.000
241	C	241	PRO	0	-0.033	0.004	27.784	-0.393	-0.393	0.000	0.000	0.000	0.000
242	C	242	LEU	0	0.008	0.012	30.690	0.251	0.251	0.000	0.000	0.000	0.000
243	C	243	THR	0	0.024	-0.003	31.860	-0.464	-0.464	0.000	0.000	0.000	0.000
244	C	244	GLN	0	-0.005	-0.029	34.519	-0.090	-0.090	0.000	0.000	0.000	0.000
245	C	245	ASP	-1	-0.872	-0.932	32.712	9.748	9.748	0.000	0.000	0.000	0.000
246	C	246	HIS	0	0.030	0.018	29.235	-0.123	-0.123	0.000	0.000	0.000	0.000
247	C	247	VAL	0	-0.015	-0.010	33.363	0.010	0.010	0.000	0.000	0.000	0.000
248	C	248	ASP	-1	-0.849	-0.916	36.834	8.201	8.201	0.000	0.000	0.000	0.000
249	C	249	ILE	0	-0.022	-0.010	30.859	-0.045	-0.045	0.000	0.000	0.000	0.000
250	C	250	LEU	0	-0.062	-0.027	32.492	0.071	0.071	0.000	0.000	0.000	0.000
251	C	251	GLY	0	0.041	0.025	35.681	-0.198	-0.198	0.000	0.000	0.000	0.000
252	C	252	PRO	0	-0.013	-0.011	36.065	-0.209	-0.209	0.000	0.000	0.000	0.000
253	C	253	LEU	0	0.006	0.004	32.838	-0.116	-0.116	0.000	0.000	0.000	0.000
254	C	254	SER	0	-0.039	-0.024	37.560	-0.206	-0.206	0.000	0.000	0.000	0.000
255	C	255	ALA	0	-0.036	-0.028	40.428	-0.190	-0.190	0.000	0.000	0.000	0.000
256	C	256	GLN	0	-0.040	-0.014	38.033	-0.107	-0.107	0.000	0.000	0.000	0.000
257	C	257	THR	0	-0.016	-0.020	38.967	-0.155	-0.155	0.000	0.000	0.000	0.000
258	C	258	GLY	0	-0.009	0.006	42.127	-0.141	-0.141	0.000	0.000	0.000	0.000
259	C	259	ILE	0	-0.037	-0.006	41.101	-0.151	-0.151	0.000	0.000	0.000	0.000
260	C	260	ALA	0	0.079	0.066	41.585	0.209	0.209	0.000	0.000	0.000	0.000
261	C	261	VAL	0	0.054	0.025	37.240	0.048	0.048	0.000	0.000	0.000	0.000
262	C	262	LEU	0	0.009	-0.011	39.355	0.137	0.137	0.000	0.000	0.000	0.000
263	C	263	ASP	-1	-0.862	-0.923	41.258	7.256	7.256	0.000	0.000	0.000	0.000
264	C	264	MET	0	-0.031	-0.005	36.579	0.006	0.006	0.000	0.000	0.000	0.000
265	C	265	CYS	0	-0.067	-0.027	36.281	0.177	0.177	0.000	0.000	0.000	0.000
266	C	266	ALA	0	0.018	0.011	38.246	0.094	0.094	0.000	0.000	0.000	0.000
267	C	267	SER	0	-0.080	-0.063	39.334	0.042	0.042	0.000	0.000	0.000	0.000
268	C	268	LEU	0	0.030	0.007	32.160	0.082	0.082	0.000	0.000	0.000	0.000
269	C	269	LYS	1	0.873	0.935	36.082	-7.663	-7.663	0.000	0.000	0.000	0.000
270	C	270	GLU	-1	-0.868	-0.930	37.914	7.883	7.883	0.000	0.000	0.000	0.000
271	C	271	LEU	0	-0.010	0.004	34.371	0.009	0.009	0.000	0.000	0.000	0.000
272	C	272	LEU	0	-0.045	-0.012	31.538	0.198	0.198	0.000	0.000	0.000	0.000
273	C	273	GLN	0	-0.131	-0.071	35.023	0.166	0.166	0.000	0.000	0.000	0.000
274	C	274	ASN	0	-0.065	-0.037	37.645	-0.328	-0.328	0.000	0.000	0.000	0.000
275	C	275	GLY	0	0.021	0.029	35.283	0.000	0.000	0.000	0.000	0.000	0.000
276	C	276	MET	0	0.009	0.005	31.079	-0.229	-0.229	0.000	0.000	0.000	0.000
277	C	277	ASN	0	-0.072	-0.037	36.306	-0.244	-0.244	0.000	0.000	0.000	0.000
278	C	278	GLY	0	0.007	0.008	37.377	-0.218	-0.218	0.000	0.000	0.000	0.000
279	C	279	ARG	1	0.866	0.953	37.087	-8.109	-8.109	0.000	0.000	0.000	0.000
280	C	280	THR	0	0.015	-0.004	32.756	0.152	0.152	0.000	0.000	0.000	0.000
281	C	281	ILE	0	0.013	0.011	32.412	-0.286	-0.286	0.000	0.000	0.000	0.000
282	C	282	LEU	0	-0.012	-0.001	30.860	0.358	0.358	0.000	0.000	0.000	0.000
283	C	283	GLY	0	-0.031	-0.003	30.112	0.341	0.341	0.000	0.000	0.000	0.000
284	C	284	SER	0	0.019	0.022	26.594	0.412	0.412	0.000	0.000	0.000	0.000
285	C	285	ALA	0	0.030	-0.006	28.590	-0.438	-0.438	0.000	0.000	0.000	0.000
286	C	286	LEU	0	-0.029	-0.007	24.119	-0.116	-0.116	0.000	0.000	0.000	0.000
287	C	287	LEU	0	-0.003	-0.009	27.901	-0.154	-0.154	0.000	0.000	0.000	0.000
288	C	288	GLU	-1	-0.841	-0.913	22.694	14.593	14.593	0.000	0.000	0.000	0.000
289	C	289	ASP	-1	-0.709	-0.818	22.195	14.354	14.354	0.000	0.000	0.000	0.000
290	C	290	GLU	-1	-0.768	-0.862	17.938	18.537	18.537	0.000	0.000	0.000	0.000
291	C	291	PHE	0	-0.027	-0.004	22.167	0.313	0.313	0.000	0.000	0.000	0.000
292	C	292	THR	0	0.032	0.031	23.885	-0.591	-0.591	0.000	0.000	0.000	0.000
293	C	293	PRO	0	0.051	-0.005	26.492	-0.163	-0.163	0.000	0.000	0.000	0.000
294	C	294	PHE	0	0.020	0.006	27.732	-0.274	-0.274	0.000	0.000	0.000	0.000
295	C	295	ASP	-1	-0.720	-0.820	24.101	13.559	13.559	0.000	0.000	0.000	0.000
296	C	296	VAL	0	0.002	0.011	27.522	-0.137	-0.137	0.000	0.000	0.000	0.000
297	C	297	VAL	0	0.026	0.013	30.512	-0.291	-0.291	0.000	0.000	0.000	0.000
298	C	298	ARG	1	0.868	0.949	23.562	-13.314	-13.314	0.000	0.000	0.000	0.000
299	C	299	GLN	0	-0.004	-0.024	26.826	-0.316	-0.316	0.000	0.000	0.000	0.000
300	C	300	CYS	0	-0.067	-0.038	30.606	-0.173	-0.173	0.000	0.000	0.000	0.000
301	C	301	SER	0	-0.063	-0.040	33.921	-0.324	-0.324	0.000	0.000	0.000	0.000
302	C	302	GLY	0	-0.009	0.011	32.631	-0.186	-0.186	0.000	0.000	0.000	0.000
303	C	303	VAL	0	-0.047	-0.008	30.246	-0.116	-0.116	0.000	0.000	0.000	0.000
304	C	304	THR	0	0.004	-0.008	30.721	0.349	0.349	0.000	0.000	0.000	0.000
305	C	305	PHE	-1	-0.988	-0.990	27.581	10.925	10.925	0.000	0.000	0.000	0.000
306	C	504	HOH	0	-0.012	-0.016	15.242	-0.125	-0.125	0.000	0.000	0.000	0.000
307	C	505	HOH	0	-0.047	-0.046	18.634	0.219	0.219	0.000	0.000	0.000	0.000
308	C	506	HOH	0	-0.019	-0.020	33.765	-0.140	-0.140	0.000	0.000	0.000	0.000
309	C	507	HOH	0	0.030	0.019	24.205	-0.022	-0.022	0.000	0.000	0.000	0.000
310	C	508	HOH	0	-0.018	-0.028	15.745	0.423	0.423	0.000	0.000	0.000	0.000
311	C	509	HOH	0	-0.064	-0.053	24.504	-0.139	-0.139	0.000	0.000	0.000	0.000
312	C	510	HOH	0	-0.058	-0.049	27.678	-0.030	-0.030	0.000	0.000	0.000	0.000
313	C	511	HOH	0	-0.022	-0.044	26.249	0.207	0.207	0.000	0.000	0.000	0.000
314	C	512	HOH	0	-0.004	-0.021	11.318	0.242	0.242	0.000	0.000	0.000	0.000
315	C	513	HOH	0	-0.032	-0.022	15.813	-0.445	-0.445	0.000	0.000	0.000	0.000
316	C	514	HOH	0	-0.023	-0.028	21.685	0.170	0.170	0.000	0.000	0.000	0.000
317	C	515	HOH	0	0.025	0.002	18.398	0.398	0.398	0.000	0.000	0.000	0.000
318	C	516	HOH	0	-0.023	-0.014	14.374	-0.521	-0.521	0.000	0.000	0.000	0.000
319	C	517	HOH	0	-0.009	-0.038	8.679	-0.436	-0.436	0.000	0.000	0.000	0.000
320	C	518	HOH	0	-0.011	-0.017	18.301	-0.039	-0.039	0.000	0.000	0.000	0.000
321	C	519	HOH	0	0.001	-0.003	29.039	0.063	0.063	0.000	0.000	0.000	0.000
322	C	520	HOH	0	-0.023	-0.017	21.790	0.002	0.002	0.000	0.000	0.000	0.000
323	C	521	HOH	0	-0.024	-0.034	11.535	1.202	1.202	0.000	0.000	0.000	0.000
324	C	522	HOH	0	-0.036	-0.015	25.814	-0.010	-0.010	0.000	0.000	0.000	0.000
325	C	523	HOH	0	-0.043	-0.042	22.449	0.099	0.099	0.000	0.000	0.000	0.000
326	C	524	HOH	0	-0.015	-0.020	22.410	0.016	0.016	0.000	0.000	0.000	0.000
327	C	526	HOH	0	-0.010	-0.029	19.447	-0.342	-0.342	0.000	0.000	0.000	0.000
328	C	528	HOH	0	-0.008	-0.012	15.042	0.455	0.455	0.000	0.000	0.000	0.000
329	C	529	HOH	0	-0.008	-0.013	19.216	0.319	0.319	0.000	0.000	0.000	0.000
330	C	531	HOH	0	-0.015	-0.009	10.433	-1.363	-1.363	0.000	0.000	0.000	0.000
331	C	534	HOH	0	0.039	0.024	20.167	0.308	0.308	0.000	0.000	0.000	0.000
332	C	535	HOH	0	-0.009	-0.012	25.693	-0.187	-0.187	0.000	0.000	0.000	0.000
333	C	537	HOH	0	0.004	-0.006	12.815	-0.838	-0.838	0.000	0.000	0.000	0.000
334	C	539	HOH	0	0.006	0.005	15.419	-0.309	-0.309	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #335(C:401:3WL )