FMO DATABASE

FMODB ID: 9LYL2

Calculation Name: 1SFP-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SFP

Chain ID: A

ChEMBL ID:

UniProt ID: P29392

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-892219.70831
FMO2-HF: Nuclear repulsion	847463.9641
FMO2-HF: Total energy	-44755.74421
FMO2-MP2: Total energy	-44882.379556

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:4:LEU)

Summations of interaction energy for fragment #1(A:4:LEU)

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.
0.258	0.947	0.003	0.249	-0.938	0.005

Interaction energy analysis for fragmet #1(A:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.098 / q_NPA : -0.024

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].
4	A	6	ARG	0	0.199	0.036	3.790	-2.941	-2.000	-0.004	-0.500	-0.437	0.004
5	A	6	ARG	1	0.756	1.028	5.340	2.144	2.144	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.081	-0.088	6.116	0.828	0.828	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.073	0.080	9.201	0.091	0.091	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.010	-0.088	9.483	-0.178	-0.178	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.007	0.093	10.537	0.020	0.020	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.132	-0.080	12.592	0.125	0.125	0.000	0.000	0.000	0.000
11	A	9	ASN	0	-0.109	0.084	14.302	0.033	0.033	0.000	0.000	0.000	0.000
12	A	10	CYS	0	0.147	-0.091	15.245	-0.092	-0.092	0.000	0.000	0.000	0.000
13	A	10	CYS	0	-0.306	0.184	17.946	0.021	0.021	0.000	0.000	0.000	0.000
14	A	11	GLY	0	-0.004	-0.107	16.041	0.064	0.064	0.000	0.000	0.000	0.000
15	A	12	GLY	0	-0.021	-0.017	16.156	0.021	0.021	0.000	0.000	0.000	0.000
16	A	13	ILE	0	0.099	0.016	15.836	-0.087	-0.087	0.000	0.000	0.000	0.000
17	A	13	ILE	0	-0.117	0.080	16.200	0.011	0.011	0.000	0.000	0.000	0.000
18	A	14	LEU	0	0.037	-0.139	11.783	0.123	0.123	0.000	0.000	0.000	0.000
19	A	14	LEU	0	-0.084	0.111	10.043	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	15	LYS	0	0.052	-0.095	11.669	-0.064	-0.064	0.000	0.000	0.000	0.000
21	A	15	LYS	1	0.832	1.047	13.013	0.123	0.123	0.000	0.000	0.000	0.000
22	A	16	GLU	0	0.099	-0.112	7.490	0.181	0.181	0.000	0.000	0.000	0.000
23	A	16	GLU	-1	-0.999	-0.845	6.599	0.735	0.735	0.000	0.000	0.000	0.000
24	A	17	GLU	0	0.168	-0.114	8.303	-0.344	-0.344	0.000	0.000	0.000	0.000
25	A	17	GLU	-1	-0.929	-0.750	8.198	0.295	0.295	0.000	0.000	0.000	0.000
26	A	18	SER	0	-0.020	-0.123	5.579	0.002	0.020	-0.002	-0.002	-0.014	0.000
27	A	18	SER	0	0.003	0.094	4.726	-0.087	-0.007	-0.001	-0.008	-0.071	0.000
28	A	19	GLY	0	-0.001	-0.088	3.421	0.793	0.772	-0.002	0.199	-0.175	0.000
29	A	20	VAL	0	0.085	-0.019	4.324	-0.224	-0.117	-0.001	-0.015	-0.090	0.000
30	A	20	VAL	0	-0.066	0.105	3.159	0.478	0.005	0.016	0.576	-0.118	0.001
31	A	21	ILE	0	0.049	-0.098	5.566	0.485	0.499	-0.002	0.000	-0.013	0.000
32	A	21	ILE	0	-0.098	0.111	9.160	0.051	0.051	0.000	0.000	0.000	0.000
33	A	22	ALA	0	0.141	-0.079	9.288	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	22	ALA	0	-0.123	0.086	9.458	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	23	THR	0	0.026	-0.108	11.043	0.095	0.095	0.000	0.000	0.000	0.000
36	A	23	THR	0	-0.057	0.086	15.303	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	24	TYR	0	0.115	-0.072	14.736	0.008	0.008	0.000	0.000	0.000	0.000
38	A	24	TYR	0	-0.152	0.105	16.090	0.037	0.037	0.000	0.000	0.000	0.000
39	A	25	TYR	0	0.006	-0.128	16.612	0.012	0.012	0.000	0.000	0.000	0.000
40	A	25	TYR	0	-0.075	0.117	16.205	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	26	GLY	0	0.019	-0.123	19.553	0.048	0.048	0.000	0.000	0.000	0.000
42	A	27	PRO	0	0.022	-0.008	22.067	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	28	LYS	0	0.102	0.018	23.428	0.012	0.012	0.000	0.000	0.000	0.000
44	A	28	LYS	1	0.872	1.040	21.016	0.250	0.250	0.000	0.000	0.000	0.000
45	A	29	THR	0	0.010	-0.109	23.333	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	29	THR	0	0.004	0.115	26.201	0.008	0.008	0.000	0.000	0.000	0.000
47	A	30	ASN	0	0.120	-0.082	23.154	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	30	ASN	0	-0.140	0.075	24.317	0.007	0.007	0.000	0.000	0.000	0.000
49	A	31	CYS	0	0.088	-0.118	18.702	0.044	0.044	0.000	0.000	0.000	0.000
50	A	32	VAL	0	0.094	-0.069	18.979	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	32	VAL	0	-0.100	0.084	19.736	0.010	0.010	0.000	0.000	0.000	0.000
52	A	33	TRP	0	0.087	-0.099	14.422	0.084	0.084	0.000	0.000	0.000	0.000
53	A	33	TRP	0	-0.072	0.104	13.272	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	34	THR	0	0.073	-0.052	15.818	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	34	THR	0	-0.085	0.048	18.014	0.025	0.025	0.000	0.000	0.000	0.000
56	A	35	ILE	0	0.087	-0.104	13.262	0.070	0.070	0.000	0.000	0.000	0.000
57	A	35	ILE	0	-0.083	0.118	11.456	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	36	GLN	0	0.155	-0.077	14.261	0.018	0.018	0.000	0.000	0.000	0.000
59	A	36	GLN	0	-0.136	0.052	16.482	0.050	0.050	0.000	0.000	0.000	0.000
60	A	37	MET	0	0.069	-0.109	15.009	0.042	0.042	0.000	0.000	0.000	0.000
61	A	37	MET	0	-0.084	0.145	10.726	0.048	0.048	0.000	0.000	0.000	0.000
62	A	38	PRO	0	-0.034	-0.116	15.064	0.020	0.020	0.000	0.000	0.000	0.000
63	A	39	PRO	0	0.063	0.004	18.377	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	40	GLU	0	0.061	-0.012	21.413	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	40	GLU	-1	-1.056	-0.855	22.450	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	41	TYR	0	0.068	-0.059	17.399	0.001	0.001	0.000	0.000	0.000	0.000
67	A	41	TYR	0	-0.118	0.048	16.551	0.016	0.016	0.000	0.000	0.000	0.000
68	A	42	HIS	0	0.113	-0.108	17.303	0.008	0.008	0.000	0.000	0.000	0.000
69	A	42	HIS	0	-0.163	0.068	17.679	0.023	0.023	0.000	0.000	0.000	0.000
70	A	43	VAL	0	0.108	-0.094	13.821	0.004	0.004	0.000	0.000	0.000	0.000
71	A	43	VAL	0	-0.044	0.100	12.540	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	44	ARG	0	0.102	-0.092	12.647	0.079	0.079	0.000	0.000	0.000	0.000
73	A	44	ARG	1	0.660	0.982	12.357	0.626	0.626	0.000	0.000	0.000	0.000
74	A	45	VAL	0	0.044	-0.130	11.430	-0.214	-0.214	0.000	0.000	0.000	0.000
75	A	45	VAL	0	-0.086	0.084	11.988	0.012	0.012	0.000	0.000	0.000	0.000
76	A	46	SER	0	0.039	-0.083	10.865	0.244	0.244	0.000	0.000	0.000	0.000
77	A	46	SER	0	-0.008	0.077	10.414	-0.065	-0.065	0.000	0.000	0.000	0.000
78	A	47	ILE	0	0.015	-0.097	10.962	-0.330	-0.330	0.000	0.000	0.000	0.000
79	A	47	ILE	0	-0.076	0.102	13.165	0.017	0.017	0.000	0.000	0.000	0.000
80	A	48	GLN	0	0.133	-0.092	12.474	0.158	0.158	0.000	0.000	0.000	0.000
81	A	48	GLN	0	-0.086	0.115	12.165	0.049	0.049	0.000	0.000	0.000	0.000
82	A	49	TYR	0	0.104	-0.121	14.116	0.134	0.134	0.000	0.000	0.000	0.000
83	A	49	TYR	0	-0.041	0.110	15.643	0.008	0.008	0.000	0.000	0.000	0.000
84	A	50	LEU	0	0.105	-0.080	15.744	-0.104	-0.104	0.000	0.000	0.000	0.000
85	A	50	LEU	0	-0.124	0.098	16.349	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	51	GLN	0	0.006	-0.116	17.992	0.046	0.046	0.000	0.000	0.000	0.000
87	A	51	GLN	0	-0.077	0.097	20.236	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	52	LEU	0	0.137	-0.080	20.870	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	52	LEU	0	-0.092	0.093	18.660	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	53	ASN	0	0.162	-0.049	22.227	0.023	0.023	0.000	0.000	0.000	0.000
91	A	53	ASN	0	-0.081	0.073	26.129	0.013	0.013	0.000	0.000	0.000	0.000
92	A	54	CYS	0	0.154	-0.080	25.838	0.001	0.001	0.000	0.000	0.000	0.000
93	A	54	CYS	0	-0.247	0.188	23.970	0.014	0.014	0.000	0.000	0.000	0.000
94	A	55	ASN	0	0.152	-0.035	27.050	0.006	0.006	0.000	0.000	0.000	0.000
95	A	55	ASN	0	-0.203	-0.021	30.597	0.010	0.010	0.000	0.000	0.000	0.000
96	A	56	LYS	0	0.050	-0.074	27.742	0.016	0.016	0.000	0.000	0.000	0.000
97	A	56	LYS	1	0.839	1.059	27.355	0.236	0.236	0.000	0.000	0.000	0.000
98	A	57	GLU	0	0.120	-0.098	23.818	0.014	0.014	0.000	0.000	0.000	0.000
99	A	57	GLU	-1	-0.799	-0.673	22.042	-0.438	-0.438	0.000	0.000	0.000	0.000
100	A	58	SER	0	-0.081	-0.112	22.695	0.004	0.004	0.000	0.000	0.000	0.000
101	A	58	SER	0	-0.009	0.071	23.772	0.010	0.010	0.000	0.000	0.000	0.000
102	A	59	LEU	0	0.192	-0.081	18.766	0.012	0.012	0.000	0.000	0.000	0.000
103	A	59	LEU	0	-0.114	0.115	15.705	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	60	GLU	0	0.093	-0.126	19.966	0.011	0.011	0.000	0.000	0.000	0.000
105	A	60	GLU	-1	-1.040	-0.851	21.880	-0.348	-0.348	0.000	0.000	0.000	0.000
106	A	61	ILE	0	0.022	-0.128	18.649	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	61	ILE	0	-0.051	0.118	16.146	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	62	ILE	0	0.111	-0.093	19.408	0.043	0.043	0.000	0.000	0.000	0.000
109	A	62	ILE	0	-0.139	0.080	20.925	0.006	0.006	0.000	0.000	0.000	0.000
110	A	63	ASP	0	0.158	-0.071	19.906	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	63	ASP	-1	-0.853	-0.709	21.701	-0.350	-0.350	0.000	0.000	0.000	0.000
112	A	64	GLY	0	0.072	-0.077	20.772	0.042	0.042	0.000	0.000	0.000	0.000
113	A	65	LEU	0	0.021	-0.023	20.957	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	65	LEU	0	-0.010	0.129	21.498	0.003	0.003	0.000	0.000	0.000	0.000
115	A	66	PRO	0	-0.026	-0.114	22.033	0.004	0.004	0.000	0.000	0.000	0.000
116	A	67	GLY	0	0.004	-0.004	24.525	0.022	0.022	0.000	0.000	0.000	0.000
117	A	68	SER	0	-0.006	0.001	25.186	0.024	0.024	0.000	0.000	0.000	0.000
118	A	68	SER	0	-0.041	0.081	24.346	0.001	0.001	0.000	0.000	0.000	0.000
119	A	69	PRO	0	-0.001	-0.096	26.209	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	70	VAL	0	0.146	0.006	24.217	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	70	VAL	0	-0.099	0.118	24.131	0.003	0.003	0.000	0.000	0.000	0.000
122	A	71	LEU	0	0.023	-0.140	22.140	0.033	0.033	0.000	0.000	0.000	0.000
123	A	71	LEU	0	-0.049	0.125	20.055	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	72	GLY	0	-0.005	-0.097	22.874	0.007	0.007	0.000	0.000	0.000	0.000
125	A	73	LYS	0	0.146	0.017	22.289	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	73	LYS	1	0.846	1.083	24.596	0.315	0.315	0.000	0.000	0.000	0.000
127	A	74	ILE	0	0.018	-0.126	21.534	0.046	0.046	0.000	0.000	0.000	0.000
128	A	74	ILE	0	-0.050	0.115	18.326	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	75	CYS	0	0.038	-0.094	21.839	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	76	GLU	0	0.123	-0.159	22.181	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	76	GLU	-1	-1.009	-0.825	23.342	-0.360	-0.360	0.000	0.000	0.000	0.000
132	A	77	GLY	0	-0.008	-0.113	21.284	0.037	0.037	0.000	0.000	0.000	0.000
133	A	78	SER	0	-0.024	-0.001	18.224	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	78	SER	0	0.007	0.078	18.861	0.014	0.014	0.000	0.000	0.000	0.000
135	A	79	LEU	0	0.002	-0.112	16.857	0.014	0.014	0.000	0.000	0.000	0.000
136	A	79	LEU	0	-0.070	0.093	17.211	0.009	0.009	0.000	0.000	0.000	0.000
137	A	80	MET	0	0.129	-0.074	16.659	0.067	0.067	0.000	0.000	0.000	0.000
138	A	80	MET	0	-0.159	0.090	16.730	0.014	0.014	0.000	0.000	0.000	0.000
139	A	81	ASP	0	0.117	-0.107	15.295	-0.145	-0.145	0.000	0.000	0.000	0.000
140	A	81	ASP	-1	-0.901	-0.788	14.885	-0.750	-0.750	0.000	0.000	0.000	0.000
141	A	82	TYR	0	0.042	-0.122	15.563	0.097	0.097	0.000	0.000	0.000	0.000
142	A	82	TYR	0	-0.081	0.091	16.206	0.025	0.025	0.000	0.000	0.000	0.000
143	A	83	ARG	0	0.128	-0.088	15.804	-0.097	-0.097	0.000	0.000	0.000	0.000
144	A	83	ARG	1	0.791	1.036	17.283	0.370	0.370	0.000	0.000	0.000	0.000
145	A	84	SER	0	0.044	-0.070	17.469	0.037	0.037	0.000	0.000	0.000	0.000
146	A	84	SER	0	-0.079	0.056	17.657	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	85	SER	0	0.010	-0.126	19.286	0.013	0.013	0.000	0.000	0.000	0.000
148	A	85	SER	0	-0.117	0.005	23.740	0.009	0.009	0.000	0.000	0.000	0.000
149	A	86	GLY	0	-0.015	-0.092	21.634	0.035	0.035	0.000	0.000	0.000	0.000
150	A	87	SER	0	0.109	0.026	18.904	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	87	SER	0	-0.001	0.110	19.454	0.017	0.017	0.000	0.000	0.000	0.000
152	A	88	ILE	0	0.007	-0.092	17.725	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	88	ILE	0	-0.117	0.061	18.540	0.008	0.008	0.000	0.000	0.000	0.000
154	A	89	MET	0	0.089	-0.090	16.621	0.043	0.043	0.000	0.000	0.000	0.000
155	A	89	MET	0	-0.079	0.119	15.570	0.008	0.008	0.000	0.000	0.000	0.000
156	A	90	THR	0	-0.019	-0.079	16.450	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	90	THR	0	-0.081	0.021	18.766	0.016	0.016	0.000	0.000	0.000	0.000
158	A	91	VAL	0	0.119	-0.107	15.270	0.043	0.043	0.000	0.000	0.000	0.000
159	A	91	VAL	0	-0.078	0.131	13.656	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	92	LYS	0	0.129	-0.090	16.715	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	92	LYS	1	0.801	1.059	20.735	0.351	0.351	0.000	0.000	0.000	0.000
162	A	93	TYR	0	0.163	-0.079	18.719	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	93	TYR	0	-0.148	0.035	17.820	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	94	ILE	0	0.004	-0.126	19.743	0.016	0.016	0.000	0.000	0.000	0.000
165	A	94	ILE	0	-0.080	0.106	23.484	0.003	0.003	0.000	0.000	0.000	0.000
166	A	95	ARG	0	0.122	-0.067	23.252	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	95	ARG	1	0.775	1.022	22.814	0.300	0.300	0.000	0.000	0.000	0.000
168	A	96	GLU	0	0.098	-0.119	25.069	0.009	0.009	0.000	0.000	0.000	0.000
169	A	96	GLU	-1	-0.976	-0.839	29.155	-0.208	-0.208	0.000	0.000	0.000	0.000
170	A	97	PRO	0	-0.024	-0.116	27.650	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	98	GLU	0	0.047	-0.058	29.135	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	98	GLU	-1	-0.974	-0.818	31.856	-0.159	-0.159	0.000	0.000	0.000	0.000
173	A	99	HIS	0	0.004	-0.112	27.725	0.011	0.011	0.000	0.000	0.000	0.000
174	A	99	HIS	0	-0.116	0.092	24.404	0.027	0.027	0.000	0.000	0.000	0.000
175	A	100	PRO	0	-0.010	-0.099	24.335	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	101	ALA	0	0.168	0.004	20.521	0.009	0.009	0.000	0.000	0.000	0.000
177	A	101	ALA	0	-0.089	0.110	19.737	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	102	SER	0	-0.055	-0.111	20.344	0.010	0.010	0.000	0.000	0.000	0.000
179	A	102	SER	0	-0.049	0.013	20.235	0.013	0.013	0.000	0.000	0.000	0.000
180	A	103	PHE	0	0.144	-0.070	16.490	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	103	PHE	0	-0.105	0.089	12.202	0.025	0.025	0.000	0.000	0.000	0.000
182	A	104	TYR	0	0.046	-0.100	14.562	0.060	0.060	0.000	0.000	0.000	0.000
183	A	104	TYR	0	-0.079	0.099	13.442	0.007	0.007	0.000	0.000	0.000	0.000
184	A	105	GLU	0	0.087	-0.127	10.350	0.034	0.034	0.000	0.000	0.000	0.000
185	A	105	GLU	-1	-0.968	-0.822	8.296	-2.023	-2.023	0.000	0.000	0.000	0.000
186	A	106	VAL	0	0.062	-0.101	9.807	0.087	0.087	0.000	0.000	0.000	0.000
187	A	106	VAL	0	-0.093	0.086	10.604	0.054	0.054	0.000	0.000	0.000	0.000
188	A	107	LEU	0	0.091	-0.093	6.730	-0.416	-0.416	0.000	0.000	0.000	0.000
189	A	107	LEU	0	-0.052	0.109	5.181	-0.089	-0.066	-0.001	-0.001	-0.020	0.000
190	A	108	TYR	0	0.063	-0.081	6.675	0.580	0.580	0.000	0.000	0.000	0.000
191	A	108	TYR	0	-0.082	0.088	7.602	0.125	0.125	0.000	0.000	0.000	0.000
192	A	109	PHE	0	0.069	-0.127	6.983	-0.588	-0.588	0.000	0.000	0.000	0.000
193	A	109	PHE	0	-0.078	0.095	6.180	-0.119	-0.119	0.000	0.000	0.000	0.000
194	A	110	GLN	0	0.136	-0.081	9.231	0.063	0.063	0.000	0.000	0.000	0.000
195	A	110	GLN	0	-0.062	0.097	11.571	0.032	0.032	0.000	0.000	0.000	0.000
196	A	111	ASP	0	0.108	-0.059	12.029	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	111	ASP	-1	-0.958	-0.795	14.059	-0.456	-0.456	0.000	0.000	0.000	0.000
198	A	112	PRO	0	0.006	-0.120	14.772	0.017	0.017	0.000	0.000	0.000	0.000
199	A	113	GLN	0	0.112	-0.018	12.296	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	113	GLN	0	-0.158	0.065	9.252	0.121	0.121	0.000	0.000	0.000	0.000
201	A	114	ALA	0	-0.094	-0.156	12.592	0.042	0.042	0.000	0.000	0.000	0.000
202	A	114	ALA	0	0.028	0.025	14.174	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LEU)