FMO DATABASE

FMODB ID: LL3G9

Calculation Name: 6W4B-AB-Xray101

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6W4B

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

Reference: K. Kato, Y. Handa, Y. Kawashima, K. Fukuzawa et. Al., FMO Calculation for SARS Cov-2 related proteins. To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2483151.747973
FMO2-HF: Nuclear repulsion	2395813.856844
FMO2-HF: Total energy	-87337.891129
FMO2-MP2: Total energy	-87588.447218

3D Structure Molmil

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER )

Summations of interaction energy for fragment #1(A:6:SER )

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.
0.215	2.783	0.762	-1.261	-2.069	0.007

Interaction energy analysis for fragmet #1(A:6:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : ******

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].	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].
3	A	8	VAL	0	-0.011	2.705	0.383	2.797	0.764	-1.239	-1.939	0.007
4	A	9	ALA	0	0.050	5.273	-0.180	-0.116	-0.001	-0.009	-0.054	0.000
5	A	10	LEU	0	-0.015	9.028	0.255	0.255	0.000	0.000	0.000	0.000
6	A	11	ARG	1	0.940	11.418	0.218	0.218	0.000	0.000	0.000	0.000
7	A	12	GLN	0	0.039	14.622	0.001	0.001	0.000	0.000	0.000	0.000
8	A	13	MET	0	-0.073	17.748	0.023	0.023	0.000	0.000	0.000	0.000
9	A	14	SER	0	0.036	20.655	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	15	CYS	0	-0.056	22.763	0.008	0.008	0.000	0.000	0.000	0.000
11	A	16	ALA	0	0.046	24.843	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.023	26.124	0.003	0.003	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.081	28.087	0.001	0.001	0.000	0.000	0.000	0.000
14	A	19	THR	0	0.038	30.232	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	20	THR	0	0.010	32.851	0.003	0.003	0.000	0.000	0.000	0.000
16	A	21	GLN	0	0.052	28.829	0.002	0.002	0.000	0.000	0.000	0.000
17	A	22	THR	0	0.015	32.405	0.001	0.001	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.028	33.832	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	24	CYS	0	-0.103	29.513	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	25	THR	0	-0.035	31.406	0.007	0.007	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.917	31.951	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.917	27.731	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	28	ASN	0	-0.004	29.408	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	29	ALA	0	-0.012	25.148	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	30	LEU	0	-0.005	20.774	0.003	0.003	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.032	18.982	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	32	TYR	0	0.035	14.712	0.002	0.002	0.000	0.000	0.000	0.000
28	A	33	TYR	0	-0.024	13.616	0.033	0.033	0.000	0.000	0.000	0.000
29	A	34	ASN	0	0.033	6.705	0.048	0.048	0.000	0.000	0.000	0.000
30	A	35	THR	0	-0.003	8.736	0.009	0.009	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.003	7.190	0.227	0.227	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.949	9.312	-0.826	-0.826	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.067	11.476	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	39	GLY	0	-0.020	14.108	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.950	13.167	0.002	0.002	0.000	0.000	0.000	0.000
36	A	41	PHE	0	-0.033	9.662	0.018	0.018	0.000	0.000	0.000	0.000
37	A	42	VAL	0	0.053	12.578	-0.063	-0.063	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.063	10.002	0.011	0.011	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.037	14.314	0.005	0.005	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.023	17.579	0.011	0.011	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.001	21.012	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	47	SER	0	0.006	22.986	0.010	0.010	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.805	26.726	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.033	29.560	0.006	0.006	0.000	0.000	0.000	0.000
45	A	50	GLN	0	0.020	29.582	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.902	31.152	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.070	27.003	0.007	0.007	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.955	27.899	0.044	0.044	0.000	0.000	0.000	0.000
49	A	54	TRP	0	-0.001	26.115	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.049	23.281	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.951	24.889	0.021	0.021	0.000	0.000	0.000	0.000
52	A	57	PHE	0	0.006	20.700	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.013	24.326	0.010	0.010	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.841	23.581	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	60	SER	0	0.002	21.549	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.849	23.601	0.080	0.080	0.000	0.000	0.000	0.000
57	A	62	GLY	0	0.072	25.931	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	63	THR	0	-0.077	27.419	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.051	28.359	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	65	THR	0	-0.046	26.913	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.038	21.393	0.007	0.007	0.000	0.000	0.000	0.000
62	A	67	TYR	0	0.012	24.907	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.041	19.858	0.011	0.011	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.854	23.004	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.045	22.370	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.828	20.437	-0.097	-0.097	0.000	0.000	0.000	0.000
67	A	72	PRO	0	-0.020	23.955	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	73	PRO	0	-0.024	25.034	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	74	CYS	-1	-0.802	23.443	-0.151	-0.151	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.753	25.607	0.096	0.096	0.000	0.000	0.000	0.000
71	A	76	PHE	0	0.036	23.807	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	77	VAL	0	0.042	27.532	0.008	0.008	0.000	0.000	0.000	0.000
73	A	78	THR	0	-0.063	25.701	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	79	ASP	-1	-0.796	28.263	-0.123	-0.123	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.119	29.628	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	81	PRO	0	0.043	31.448	0.006	0.006	0.000	0.000	0.000	0.000
77	A	82	LYS	1	0.909	34.280	0.094	0.094	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.051	35.948	0.005	0.005	0.000	0.000	0.000	0.000
79	A	84	PRO	0	0.018	32.960	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.900	30.445	0.119	0.119	0.000	0.000	0.000	0.000
81	A	86	VAL	0	0.006	30.593	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	87	LYS	1	0.774	26.240	0.137	0.137	0.000	0.000	0.000	0.000
83	A	88	TYR	0	0.038	26.837	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.032	19.196	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	90	TYR	0	0.008	22.270	0.008	0.008	0.000	0.000	0.000	0.000
86	A	91	PHE	0	0.061	15.664	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	92	ILE	0	0.005	16.635	0.025	0.025	0.000	0.000	0.000	0.000
88	A	93	LYS	1	0.875	18.447	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.015	18.593	0.020	0.020	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.048	12.394	0.009	0.009	0.000	0.000	0.000	0.000
91	A	96	ASN	0	0.074	9.536	-0.080	-0.080	0.000	0.000	0.000	0.000
92	A	97	ASN	0	0.055	13.250	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.005	5.919	0.046	0.046	0.000	0.000	0.000	0.000
94	A	99	ASN	0	0.017	8.412	-0.271	-0.271	0.000	0.000	0.000	0.000
95	A	100	ARG	1	0.812	10.382	0.168	0.168	0.000	0.000	0.000	0.000
96	A	101	GLY	0	0.053	12.316	0.020	0.020	0.000	0.000	0.000	0.000
97	A	102	MET	0	-0.031	6.432	-0.110	-0.110	0.000	0.000	0.000	0.000
98	A	103	VAL	0	0.031	10.855	0.035	0.035	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.011	14.238	0.031	0.031	0.000	0.000	0.000	0.000
100	A	105	GLY	0	-0.028	13.247	0.037	0.037	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.006	13.284	0.013	0.013	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.024	14.776	0.049	0.049	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.020	17.737	0.028	0.028	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.048	16.285	0.023	0.023	0.000	0.000	0.000	0.000
105	A	110	THR	0	-0.067	17.296	0.027	0.027	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.024	19.972	0.036	0.036	0.000	0.000	0.000	0.000
107	A	112	ARG	1	0.923	23.016	0.170	0.170	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.009	22.424	0.010	0.010	0.000	0.000	0.000	0.000
109	A	114	GLN	-1	-0.962	26.547	-0.127	-0.127	0.000	0.000	0.000	0.000
110	B	-1	ASN	0	-0.014	35.537	0.003	0.003	0.000	0.000	0.000	0.000
111	B	0	ALA	0	-0.009	33.719	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	1	MET	0	0.009	28.093	0.004	0.004	0.000	0.000	0.000	0.000
113	B	2	ASN	0	-0.036	32.042	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	3	ASN	0	-0.055	25.025	0.010	0.010	0.000	0.000	0.000	0.000
115	B	4	GLU	-1	-0.788	27.511	-0.108	-0.108	0.000	0.000	0.000	0.000
116	B	5	LEU	0	-0.032	21.188	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	6	SER	0	-0.019	25.132	0.005	0.005	0.000	0.000	0.000	0.000
118	B	7	PRO	0	0.033	24.506	-0.020	-0.020	0.000	0.000	0.000	0.000
119	B	8	VAL	0	-0.044	20.369	0.004	0.004	0.000	0.000	0.000	0.000
120	B	9	ALA	0	0.011	21.375	-0.017	-0.017	0.000	0.000	0.000	0.000
121	B	10	LEU	0	-0.024	15.063	0.002	0.002	0.000	0.000	0.000	0.000
122	B	11	ARG	1	0.936	19.169	0.209	0.209	0.000	0.000	0.000	0.000
123	B	12	GLN	0	0.018	16.671	0.018	0.018	0.000	0.000	0.000	0.000
124	B	13	MET	0	-0.083	20.054	0.027	0.027	0.000	0.000	0.000	0.000
125	B	14	SER	0	0.027	21.393	-0.020	-0.020	0.000	0.000	0.000	0.000
126	B	15	CYS	0	-0.027	21.642	0.002	0.002	0.000	0.000	0.000	0.000
127	B	16	ALA	0	0.029	23.489	0.000	0.000	0.000	0.000	0.000	0.000
128	B	17	ALA	0	0.029	20.835	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	18	GLY	0	0.076	22.586	0.002	0.002	0.000	0.000	0.000	0.000
130	B	19	THR	0	0.057	22.465	0.001	0.001	0.000	0.000	0.000	0.000
131	B	20	THR	0	-0.012	23.893	0.004	0.004	0.000	0.000	0.000	0.000
132	B	21	GLN	0	0.063	26.896	-0.010	-0.010	0.000	0.000	0.000	0.000
133	B	22	THR	0	0.012	28.637	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	23	ALA	0	-0.049	26.805	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	24	CYS	0	-0.088	25.582	-0.005	-0.005	0.000	0.000	0.000	0.000
136	B	25	THR	0	0.010	26.776	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	26	ASP	-1	-0.848	26.802	-0.073	-0.073	0.000	0.000	0.000	0.000
138	B	27	ASP	-1	-0.936	25.025	-0.115	-0.115	0.000	0.000	0.000	0.000
139	B	28	ASN	0	0.036	23.168	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	29	ALA	0	-0.049	18.597	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	30	LEU	0	0.024	17.023	0.001	0.001	0.000	0.000	0.000	0.000
142	B	31	ALA	0	0.014	17.005	-0.019	-0.019	0.000	0.000	0.000	0.000
143	B	32	TYR	0	-0.012	14.383	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	33	TYR	0	-0.024	16.847	0.023	0.023	0.000	0.000	0.000	0.000
145	B	34	ASN	0	0.072	18.852	-0.033	-0.033	0.000	0.000	0.000	0.000
146	B	35	THR	0	-0.048	21.046	0.020	0.020	0.000	0.000	0.000	0.000
147	B	36	THR	0	0.039	24.661	0.000	0.000	0.000	0.000	0.000	0.000
148	B	37	LYS	1	1.003	26.421	0.089	0.089	0.000	0.000	0.000	0.000
149	B	38	GLY	0	-0.040	28.944	0.007	0.007	0.000	0.000	0.000	0.000
150	B	39	GLY	0	0.043	28.456	0.002	0.002	0.000	0.000	0.000	0.000
151	B	40	ARG	1	0.933	24.046	0.136	0.136	0.000	0.000	0.000	0.000
152	B	41	PHE	0	0.019	19.089	0.007	0.007	0.000	0.000	0.000	0.000
153	B	42	VAL	0	0.001	18.205	-0.029	-0.029	0.000	0.000	0.000	0.000
154	B	43	LEU	0	-0.030	14.421	0.009	0.009	0.000	0.000	0.000	0.000
155	B	44	ALA	0	0.000	12.084	0.009	0.009	0.000	0.000	0.000	0.000
156	B	45	LEU	0	-0.010	13.755	0.001	0.001	0.000	0.000	0.000	0.000
157	B	46	LEU	0	-0.009	11.814	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	47	SER	0	0.006	14.477	0.020	0.020	0.000	0.000	0.000	0.000
159	B	48	ASP	-1	-0.820	14.858	-0.217	-0.217	0.000	0.000	0.000	0.000
160	B	49	LEU	0	0.036	16.724	0.020	0.020	0.000	0.000	0.000	0.000
161	B	50	GLN	0	-0.013	14.243	-0.016	-0.016	0.000	0.000	0.000	0.000
162	B	51	ASP	-1	-0.902	15.829	0.076	0.076	0.000	0.000	0.000	0.000
163	B	52	LEU	0	-0.027	17.460	-0.019	-0.019	0.000	0.000	0.000	0.000
164	B	53	LYS	1	0.932	18.024	-0.061	-0.061	0.000	0.000	0.000	0.000
165	B	54	TRP	0	-0.007	20.226	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	55	ALA	0	0.051	20.497	-0.005	-0.005	0.000	0.000	0.000	0.000
167	B	56	ARG	1	0.862	22.576	0.075	0.075	0.000	0.000	0.000	0.000
168	B	57	PHE	0	0.025	20.292	-0.015	-0.015	0.000	0.000	0.000	0.000
169	B	58	PRO	0	0.023	26.367	0.008	0.008	0.000	0.000	0.000	0.000
170	B	59	LYS	1	0.862	28.875	0.056	0.056	0.000	0.000	0.000	0.000
171	B	60	SER	0	-0.018	29.295	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	61	ASP	-1	-0.849	30.967	-0.071	-0.071	0.000	0.000	0.000	0.000
173	B	62	GLY	0	0.060	34.063	0.001	0.001	0.000	0.000	0.000	0.000
174	B	63	THR	0	-0.075	35.374	0.004	0.004	0.000	0.000	0.000	0.000
175	B	64	GLY	0	0.047	34.489	0.005	0.005	0.000	0.000	0.000	0.000
176	B	65	THR	0	-0.033	30.239	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	66	ILE	0	-0.042	25.556	0.005	0.005	0.000	0.000	0.000	0.000
178	B	67	TYR	0	0.035	25.618	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	68	THR	0	-0.077	19.995	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	69	GLU	-1	-0.791	20.144	0.031	0.031	0.000	0.000	0.000	0.000
181	B	70	LEU	0	-0.043	16.337	-0.019	-0.019	0.000	0.000	0.000	0.000
182	B	71	GLU	-1	-0.851	11.883	0.137	0.137	0.000	0.000	0.000	0.000
183	B	72	PRO	0	-0.034	12.179	-0.025	-0.025	0.000	0.000	0.000	0.000
184	B	73	PRO	0	0.004	11.284	0.061	0.061	0.000	0.000	0.000	0.000
185	B	74	CYS	0	-0.053	5.893	0.289	0.289	0.000	0.000	0.000	0.000
186	B	75	ARG	1	0.959	7.397	-0.597	-0.597	0.000	0.000	0.000	0.000
187	B	76	PHE	0	-0.028	5.479	0.092	0.092	0.000	0.000	0.000	0.000
188	B	77	VAL	0	0.018	6.817	0.181	0.181	0.000	0.000	0.000	0.000
189	B	78	THR	0	-0.034	9.380	-0.188	-0.188	0.000	0.000	0.000	0.000
190	B	79	ASP	-1	-0.737	12.032	-0.208	-0.208	0.000	0.000	0.000	0.000
191	B	80	THR	0	-0.049	14.843	0.011	0.011	0.000	0.000	0.000	0.000
192	B	81	PRO	0	0.006	17.933	0.023	0.023	0.000	0.000	0.000	0.000
193	B	82	LYS	1	0.882	21.347	0.162	0.162	0.000	0.000	0.000	0.000
194	B	83	GLY	0	0.060	20.017	0.016	0.016	0.000	0.000	0.000	0.000
195	B	84	PRO	0	0.021	14.502	-0.017	-0.017	0.000	0.000	0.000	0.000
196	B	85	LYS	1	0.938	15.125	0.188	0.188	0.000	0.000	0.000	0.000
197	B	86	VAL	0	-0.016	10.879	-0.071	-0.071	0.000	0.000	0.000	0.000
198	B	87	LYS	1	0.833	11.194	0.311	0.311	0.000	0.000	0.000	0.000
199	B	88	TYR	0	0.011	10.397	0.035	0.035	0.000	0.000	0.000	0.000
200	B	89	LEU	0	-0.011	7.875	-0.071	-0.071	0.000	0.000	0.000	0.000
201	B	90	TYR	0	-0.001	10.290	0.183	0.183	0.000	0.000	0.000	0.000
202	B	91	PHE	0	0.070	6.748	-0.123	-0.123	0.000	0.000	0.000	0.000
203	B	92	ILE	0	0.046	12.395	0.051	0.051	0.000	0.000	0.000	0.000
204	B	93	LYS	1	0.818	14.997	-0.036	-0.036	0.000	0.000	0.000	0.000
205	B	94	GLY	0	0.035	16.884	0.018	0.018	0.000	0.000	0.000	0.000
206	B	95	LEU	0	-0.052	12.169	-0.019	-0.019	0.000	0.000	0.000	0.000
207	B	96	ASN	0	0.096	13.972	-0.021	-0.021	0.000	0.000	0.000	0.000
208	B	97	ASN	0	0.056	9.532	0.004	0.004	0.000	0.000	0.000	0.000
209	B	98	LEU	0	0.016	11.016	-0.131	-0.131	0.000	0.000	0.000	0.000
210	B	99	ASN	0	0.023	12.762	-0.090	-0.090	0.000	0.000	0.000	0.000
211	B	100	ARG	1	0.746	8.449	0.021	0.021	0.000	0.000	0.000	0.000
212	B	101	GLY	0	0.029	8.319	-0.245	-0.245	0.000	0.000	0.000	0.000
213	B	102	MET	0	-0.012	9.385	-0.106	-0.106	0.000	0.000	0.000	0.000
214	B	103	VAL	0	0.020	9.407	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	104	LEU	0	-0.014	4.273	-0.113	-0.023	-0.001	-0.013	-0.076	0.000
216	B	105	GLY	0	0.001	7.861	-0.036	-0.036	0.000	0.000	0.000	0.000
217	B	106	SER	0	0.008	10.696	0.116	0.116	0.000	0.000	0.000	0.000
218	B	107	LEU	0	-0.023	7.851	0.081	0.081	0.000	0.000	0.000	0.000
219	B	108	ALA	0	0.002	8.987	0.092	0.092	0.000	0.000	0.000	0.000
220	B	109	ALA	0	-0.029	10.812	0.140	0.140	0.000	0.000	0.000	0.000
221	B	110	THR	0	-0.051	13.884	0.098	0.098	0.000	0.000	0.000	0.000
222	B	111	VAL	0	-0.044	11.861	0.093	0.093	0.000	0.000	0.000	0.000
223	B	112	ARG	1	0.829	13.150	0.265	0.265	0.000	0.000	0.000	0.000
224	B	113	LEU	0	-0.045	7.263	-0.021	-0.021	0.000	0.000	0.000	0.000
225	B	114	GLN	-1	-0.937	6.023	-0.224	-0.224	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER )