FMO DATABASE

FMODB ID: LQLQ9

Calculation Name: 1SFP-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

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	-894122.050749
FMO2-HF: Nuclear repulsion	849364.315729
FMO2-HF: Total energy	-44757.73502
FMO2-MP2: Total energy	-44884.357649

3D Structure

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.
0.901	0.355	0.07	1.318	-0.842	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 : 0.074 / q_NPA : -0.013

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	0.165	0.025	3.881	-2.801	-2.058	-0.003	-0.436	-0.304	0.003
5	A	6	ARG	1	0.724	0.977	5.312	2.493	2.493	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.086	-0.077	6.248	0.830	0.830	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.090	0.074	9.178	0.121	0.121	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.002	-0.074	9.651	-0.173	-0.173	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.017	0.090	10.977	0.006	0.006	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.158	-0.084	12.811	0.148	0.148	0.000	0.000	0.000	0.000
11	A	9	ASN	0	-0.099	0.089	14.690	0.009	0.009	0.000	0.000	0.000	0.000
12	A	10	CYS	0	0.154	-0.092	15.293	-0.093	-0.093	0.000	0.000	0.000	0.000
13	A	10	CYS	0	-0.282	0.189	18.066	0.025	0.025	0.000	0.000	0.000	0.000
14	A	11	GLY	0	-0.016	-0.131	16.277	0.088	0.088	0.000	0.000	0.000	0.000
15	A	12	GLY	0	-0.025	-0.020	15.993	0.008	0.008	0.000	0.000	0.000	0.000
16	A	13	ILE	0	0.094	0.020	16.327	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	13	ILE	0	-0.094	0.086	16.304	0.012	0.012	0.000	0.000	0.000	0.000
18	A	14	LEU	0	0.020	-0.125	11.806	0.113	0.113	0.000	0.000	0.000	0.000
19	A	14	LEU	0	-0.064	0.104	10.077	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	15	LYS	0	0.075	-0.076	11.678	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	15	LYS	1	0.803	1.011	13.072	0.174	0.174	0.000	0.000	0.000	0.000
22	A	16	GLU	0	0.116	-0.092	7.343	0.258	0.258	0.000	0.000	0.000	0.000
23	A	16	GLU	-1	-1.007	-0.861	6.375	0.177	0.177	0.000	0.000	0.000	0.000
24	A	17	GLU	0	0.126	-0.091	8.331	-0.351	-0.351	0.000	0.000	0.000	0.000
25	A	17	GLU	-1	-0.887	-0.767	8.284	0.298	0.298	0.000	0.000	0.000	0.000
26	A	18	SER	0	0.035	-0.095	5.853	0.013	0.013	0.000	0.000	0.000	0.000
27	A	18	SER	0	-0.034	0.083	5.193	0.167	0.217	-0.001	-0.003	-0.045	0.000
28	A	19	GLY	0	0.006	-0.108	3.243	0.974	0.692	-0.004	0.488	-0.203	0.000
29	A	20	VAL	0	0.080	0.006	4.154	0.056	0.174	0.000	-0.017	-0.102	0.000
30	A	20	VAL	0	-0.088	0.095	2.958	1.120	-0.087	0.081	1.288	-0.162	0.002
31	A	21	ILE	0	0.104	-0.093	5.608	0.354	0.363	-0.002	-0.001	-0.006	0.000
32	A	21	ILE	0	-0.094	0.100	9.455	0.056	0.056	0.000	0.000	0.000	0.000
33	A	22	ALA	0	0.095	-0.090	9.347	-0.081	-0.081	0.000	0.000	0.000	0.000
34	A	22	ALA	0	-0.101	0.089	9.661	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	23	THR	0	0.022	-0.101	11.250	0.084	0.084	0.000	0.000	0.000	0.000
36	A	23	THR	0	-0.059	0.078	15.641	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	24	TYR	0	0.123	-0.071	14.970	0.009	0.009	0.000	0.000	0.000	0.000
38	A	24	TYR	0	-0.133	0.104	16.497	0.028	0.028	0.000	0.000	0.000	0.000
39	A	25	TYR	0	-0.002	-0.123	16.879	0.017	0.017	0.000	0.000	0.000	0.000
40	A	25	TYR	0	-0.097	0.112	16.578	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	26	GLY	0	0.044	-0.107	19.885	0.049	0.049	0.000	0.000	0.000	0.000
42	A	27	PRO	0	0.025	-0.009	22.331	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	28	LYS	0	0.071	0.023	23.774	0.017	0.017	0.000	0.000	0.000	0.000
44	A	28	LYS	1	0.834	1.018	21.034	0.336	0.336	0.000	0.000	0.000	0.000
45	A	29	THR	0	0.033	-0.094	23.684	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	29	THR	0	0.008	0.107	26.554	0.003	0.003	0.000	0.000	0.000	0.000
47	A	30	ASN	0	0.141	-0.042	23.045	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	30	ASN	0	-0.126	0.062	23.816	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	31	CYS	0	-0.011	-0.145	18.918	0.045	0.045	0.000	0.000	0.000	0.000
50	A	32	VAL	0	0.108	-0.074	18.770	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	32	VAL	0	-0.078	0.092	19.623	0.010	0.010	0.000	0.000	0.000	0.000
52	A	33	TRP	0	0.076	-0.074	14.385	0.082	0.082	0.000	0.000	0.000	0.000
53	A	33	TRP	0	-0.071	0.095	13.528	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	34	THR	0	0.106	-0.049	15.669	-0.069	-0.069	0.000	0.000	0.000	0.000
55	A	34	THR	0	-0.083	0.042	18.149	0.025	0.025	0.000	0.000	0.000	0.000
56	A	35	ILE	0	0.101	-0.096	13.185	0.065	0.065	0.000	0.000	0.000	0.000
57	A	35	ILE	0	-0.072	0.114	11.472	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	36	GLN	0	0.141	-0.068	14.144	0.035	0.035	0.000	0.000	0.000	0.000
59	A	36	GLN	0	-0.120	0.078	16.371	0.040	0.040	0.000	0.000	0.000	0.000
60	A	37	MET	0	0.052	-0.112	14.645	0.011	0.011	0.000	0.000	0.000	0.000
61	A	37	MET	0	-0.095	0.145	10.399	0.059	0.059	0.000	0.000	0.000	0.000
62	A	38	PRO	0	0.002	-0.111	15.062	0.018	0.018	0.000	0.000	0.000	0.000
63	A	39	PRO	0	0.026	-0.014	18.327	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	40	GLU	0	0.081	0.013	21.488	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	40	GLU	-1	-1.010	-0.851	21.935	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	41	TYR	0	0.046	-0.066	17.328	0.008	0.008	0.000	0.000	0.000	0.000
67	A	41	TYR	0	-0.102	0.063	16.140	0.009	0.009	0.000	0.000	0.000	0.000
68	A	42	HIS	0	0.079	-0.094	17.340	0.007	0.007	0.000	0.000	0.000	0.000
69	A	42	HIS	0	-0.142	0.052	17.564	0.029	0.029	0.000	0.000	0.000	0.000
70	A	43	VAL	0	0.094	-0.098	13.764	0.020	0.020	0.000	0.000	0.000	0.000
71	A	43	VAL	0	-0.043	0.109	12.495	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	44	ARG	0	0.103	-0.106	12.611	0.089	0.089	0.000	0.000	0.000	0.000
73	A	44	ARG	1	0.684	0.970	11.735	0.579	0.579	0.000	0.000	0.000	0.000
74	A	45	VAL	0	0.042	-0.102	11.142	-0.205	-0.205	0.000	0.000	0.000	0.000
75	A	45	VAL	0	-0.090	0.081	11.691	0.013	0.013	0.000	0.000	0.000	0.000
76	A	46	SER	0	0.024	-0.080	10.674	0.240	0.240	0.000	0.000	0.000	0.000
77	A	46	SER	0	-0.053	0.033	10.358	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	47	ILE	0	0.024	-0.097	10.701	-0.347	-0.347	0.000	0.000	0.000	0.000
79	A	47	ILE	0	-0.089	0.092	12.836	0.022	0.022	0.000	0.000	0.000	0.000
80	A	48	GLN	0	0.133	-0.093	12.237	0.162	0.162	0.000	0.000	0.000	0.000
81	A	48	GLN	0	-0.089	0.100	11.705	0.073	0.073	0.000	0.000	0.000	0.000
82	A	49	TYR	0	0.094	-0.090	13.964	0.132	0.132	0.000	0.000	0.000	0.000
83	A	49	TYR	0	-0.059	0.085	14.688	0.008	0.008	0.000	0.000	0.000	0.000
84	A	50	LEU	0	0.116	-0.099	15.349	-0.124	-0.124	0.000	0.000	0.000	0.000
85	A	50	LEU	0	-0.106	0.109	16.265	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	51	GLN	0	0.024	-0.083	17.960	0.043	0.043	0.000	0.000	0.000	0.000
87	A	51	GLN	0	-0.116	0.062	20.411	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	52	LEU	0	0.134	-0.097	21.069	0.005	0.005	0.000	0.000	0.000	0.000
89	A	52	LEU	0	-0.109	0.093	18.553	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	53	ASN	0	0.134	-0.031	21.995	0.024	0.024	0.000	0.000	0.000	0.000
91	A	53	ASN	0	-0.099	0.061	25.753	0.012	0.012	0.000	0.000	0.000	0.000
92	A	54	CYS	0	0.182	-0.114	25.614	0.003	0.003	0.000	0.000	0.000	0.000
93	A	54	CYS	0	-0.214	0.203	24.007	0.013	0.013	0.000	0.000	0.000	0.000
94	A	55	ASN	0	0.080	-0.048	26.738	0.007	0.007	0.000	0.000	0.000	0.000
95	A	55	ASN	0	-0.128	0.045	30.502	0.008	0.008	0.000	0.000	0.000	0.000
96	A	56	LYS	0	0.021	-0.102	27.821	0.020	0.020	0.000	0.000	0.000	0.000
97	A	56	LYS	1	0.878	1.049	28.033	0.229	0.229	0.000	0.000	0.000	0.000
98	A	57	GLU	0	0.095	-0.077	23.826	0.015	0.015	0.000	0.000	0.000	0.000
99	A	57	GLU	-1	-0.795	-0.705	21.891	-0.459	-0.459	0.000	0.000	0.000	0.000
100	A	58	SER	0	-0.028	-0.094	22.787	0.005	0.005	0.000	0.000	0.000	0.000
101	A	58	SER	0	-0.033	0.059	23.772	0.010	0.010	0.000	0.000	0.000	0.000
102	A	59	LEU	0	0.169	-0.068	18.677	0.007	0.007	0.000	0.000	0.000	0.000
103	A	59	LEU	0	-0.108	0.096	15.519	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	60	GLU	0	0.083	-0.092	19.337	0.027	0.027	0.000	0.000	0.000	0.000
105	A	60	GLU	-1	-0.908	-0.799	21.458	-0.360	-0.360	0.000	0.000	0.000	0.000
106	A	61	ILE	0	0.047	-0.106	18.538	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	61	ILE	0	-0.061	0.114	15.940	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	62	ILE	0	0.128	-0.080	19.268	0.047	0.047	0.000	0.000	0.000	0.000
109	A	62	ILE	0	-0.150	0.067	20.733	0.005	0.005	0.000	0.000	0.000	0.000
110	A	63	ASP	0	0.134	-0.071	19.853	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	63	ASP	-1	-0.876	-0.752	21.535	-0.339	-0.339	0.000	0.000	0.000	0.000
112	A	64	GLY	0	0.060	-0.091	20.617	0.044	0.044	0.000	0.000	0.000	0.000
113	A	65	LEU	0	0.035	-0.010	20.675	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	65	LEU	0	-0.014	0.137	21.445	0.003	0.003	0.000	0.000	0.000	0.000
115	A	66	PRO	0	-0.007	-0.110	21.747	0.004	0.004	0.000	0.000	0.000	0.000
116	A	67	GLY	0	0.004	0.004	24.260	0.024	0.024	0.000	0.000	0.000	0.000
117	A	68	SER	0	-0.011	0.002	24.904	0.024	0.024	0.000	0.000	0.000	0.000
118	A	68	SER	0	-0.058	0.061	23.978	0.004	0.004	0.000	0.000	0.000	0.000
119	A	69	PRO	0	0.021	-0.092	25.792	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	70	VAL	0	0.129	0.017	23.831	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	70	VAL	0	-0.116	0.094	23.734	0.002	0.002	0.000	0.000	0.000	0.000
122	A	71	LEU	0	0.056	-0.119	21.721	0.036	0.036	0.000	0.000	0.000	0.000
123	A	71	LEU	0	-0.057	0.122	19.639	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	72	GLY	0	-0.011	-0.107	22.499	0.004	0.004	0.000	0.000	0.000	0.000
125	A	73	LYS	0	0.107	0.012	22.164	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	73	LYS	1	0.776	1.020	24.183	0.368	0.368	0.000	0.000	0.000	0.000
127	A	74	ILE	0	0.005	-0.115	21.344	0.049	0.049	0.000	0.000	0.000	0.000
128	A	74	ILE	0	-0.044	0.113	17.953	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	75	CYS	0	0.070	-0.104	21.885	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	76	GLU	0	0.113	-0.122	21.702	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	76	GLU	-1	-0.955	-0.801	22.997	-0.358	-0.358	0.000	0.000	0.000	0.000
132	A	77	GLY	0	0.000	-0.115	21.146	0.031	0.031	0.000	0.000	0.000	0.000
133	A	78	SER	0	0.005	0.024	17.997	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	78	SER	0	-0.017	0.049	18.768	0.017	0.017	0.000	0.000	0.000	0.000
135	A	79	LEU	0	-0.023	-0.093	16.434	0.016	0.016	0.000	0.000	0.000	0.000
136	A	79	LEU	0	-0.070	0.083	16.724	0.013	0.013	0.000	0.000	0.000	0.000
137	A	80	MET	0	0.152	-0.079	16.776	0.057	0.057	0.000	0.000	0.000	0.000
138	A	80	MET	0	-0.121	0.090	16.725	0.016	0.016	0.000	0.000	0.000	0.000
139	A	81	ASP	0	0.069	-0.100	15.038	-0.143	-0.143	0.000	0.000	0.000	0.000
140	A	81	ASP	-1	-0.832	-0.771	14.019	-0.782	-0.782	0.000	0.000	0.000	0.000
141	A	82	TYR	0	0.004	-0.124	15.256	0.101	0.101	0.000	0.000	0.000	0.000
142	A	82	TYR	0	-0.057	0.104	16.086	0.001	0.001	0.000	0.000	0.000	0.000
143	A	83	ARG	0	0.146	-0.068	15.458	-0.101	-0.101	0.000	0.000	0.000	0.000
144	A	83	ARG	1	0.752	1.010	17.242	0.313	0.313	0.000	0.000	0.000	0.000
145	A	84	SER	0	0.047	-0.080	17.400	0.036	0.036	0.000	0.000	0.000	0.000
146	A	84	SER	0	-0.055	0.058	18.026	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	85	SER	0	0.011	-0.124	19.343	0.015	0.015	0.000	0.000	0.000	0.000
148	A	85	SER	0	-0.072	0.054	23.892	0.010	0.010	0.000	0.000	0.000	0.000
149	A	86	GLY	0	0.001	-0.088	21.359	0.035	0.035	0.000	0.000	0.000	0.000
150	A	87	SER	0	-0.008	0.043	18.572	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	87	SER	0	-0.040	0.071	19.539	0.006	0.006	0.000	0.000	0.000	0.000
152	A	88	ILE	0	0.102	-0.095	17.665	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	88	ILE	0	-0.123	0.053	18.675	0.008	0.008	0.000	0.000	0.000	0.000
154	A	89	MET	0	0.128	-0.091	16.375	0.048	0.048	0.000	0.000	0.000	0.000
155	A	89	MET	0	-0.114	0.106	15.383	0.005	0.005	0.000	0.000	0.000	0.000
156	A	90	THR	0	-0.035	-0.081	16.199	-0.065	-0.065	0.000	0.000	0.000	0.000
157	A	90	THR	0	-0.063	0.042	18.478	0.016	0.016	0.000	0.000	0.000	0.000
158	A	91	VAL	0	0.136	-0.091	15.068	0.056	0.056	0.000	0.000	0.000	0.000
159	A	91	VAL	0	-0.078	0.120	13.288	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	92	LYS	0	0.124	-0.092	16.532	0.001	0.001	0.000	0.000	0.000	0.000
161	A	92	LYS	1	0.733	1.004	20.504	0.382	0.382	0.000	0.000	0.000	0.000
162	A	93	TYR	0	0.139	-0.080	18.627	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	93	TYR	0	-0.143	0.049	17.776	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	94	ILE	0	0.041	-0.121	19.690	0.017	0.017	0.000	0.000	0.000	0.000
165	A	94	ILE	0	-0.090	0.090	23.087	0.005	0.005	0.000	0.000	0.000	0.000
166	A	95	ARG	0	0.101	-0.076	23.306	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	95	ARG	1	0.736	1.008	22.597	0.322	0.322	0.000	0.000	0.000	0.000
168	A	96	GLU	0	0.131	-0.079	25.193	0.007	0.007	0.000	0.000	0.000	0.000
169	A	96	GLU	-1	-1.002	-0.853	29.140	-0.230	-0.230	0.000	0.000	0.000	0.000
170	A	97	PRO	0	-0.026	-0.137	27.735	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	98	GLU	0	0.065	-0.035	28.951	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	98	GLU	-1	-0.977	-0.833	31.878	-0.177	-0.177	0.000	0.000	0.000	0.000
173	A	99	HIS	0	0.027	-0.092	27.671	0.009	0.009	0.000	0.000	0.000	0.000
174	A	99	HIS	0	-0.112	0.083	24.412	0.029	0.029	0.000	0.000	0.000	0.000
175	A	100	PRO	0	-0.041	-0.120	24.558	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	101	ALA	0	0.160	0.010	20.612	0.010	0.010	0.000	0.000	0.000	0.000
177	A	101	ALA	0	-0.090	0.107	19.798	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	102	SER	0	0.002	-0.120	20.476	0.000	0.000	0.000	0.000	0.000	0.000
179	A	102	SER	0	-0.039	0.048	20.444	0.011	0.011	0.000	0.000	0.000	0.000
180	A	103	PHE	0	0.113	-0.076	16.594	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	103	PHE	0	-0.108	0.093	12.130	0.019	0.019	0.000	0.000	0.000	0.000
182	A	104	TYR	0	0.034	-0.112	14.766	0.063	0.063	0.000	0.000	0.000	0.000
183	A	104	TYR	0	-0.078	0.087	13.708	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	105	GLU	0	0.102	-0.106	10.604	0.006	0.006	0.000	0.000	0.000	0.000
185	A	105	GLU	-1	-0.902	-0.776	7.762	-2.495	-2.495	0.000	0.000	0.000	0.000
186	A	106	VAL	0	0.035	-0.106	9.657	0.110	0.110	0.000	0.000	0.000	0.000
187	A	106	VAL	0	-0.105	0.081	10.818	0.061	0.061	0.000	0.000	0.000	0.000
188	A	107	LEU	0	0.113	-0.088	6.484	-0.406	-0.406	0.000	0.000	0.000	0.000
189	A	107	LEU	0	-0.051	0.102	5.288	-0.039	-0.016	-0.001	-0.001	-0.020	0.000
190	A	108	TYR	0	0.069	-0.076	6.408	0.638	0.638	0.000	0.000	0.000	0.000
191	A	108	TYR	0	-0.091	0.077	7.639	-0.101	-0.101	0.000	0.000	0.000	0.000
192	A	109	PHE	0	0.070	-0.112	6.690	-0.607	-0.607	0.000	0.000	0.000	0.000
193	A	109	PHE	0	-0.064	0.094	6.175	-0.132	-0.132	0.000	0.000	0.000	0.000
194	A	110	GLN	0	0.127	-0.079	9.078	0.027	0.027	0.000	0.000	0.000	0.000
195	A	110	GLN	0	-0.114	0.061	11.466	0.020	0.020	0.000	0.000	0.000	0.000
196	A	111	ASP	0	0.125	-0.065	12.114	0.009	0.009	0.000	0.000	0.000	0.000
197	A	111	ASP	-1	-0.968	-0.794	14.014	-0.403	-0.403	0.000	0.000	0.000	0.000
198	A	112	PRO	0	-0.022	-0.123	14.693	0.013	0.013	0.000	0.000	0.000	0.000
199	A	113	GLN	0	0.099	0.000	11.540	-0.047	-0.047	0.000	0.000	0.000	0.000
200	A	113	GLN	0	-0.120	0.053	8.273	0.091	0.091	0.000	0.000	0.000	0.000
201	A	114	ALA	0	-0.106	-0.160	12.157	0.051	0.051	0.000	0.000	0.000	0.000
202	A	114	ALA	0	0.053	0.042	14.090	-0.011	-0.011	0.000	0.000	0.000	0.000

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