FMO DATABASE

FMODB ID: 24JGR

Calculation Name: 1QUQ-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QUQ

Chain ID: B

ChEMBL ID:

UniProt ID: P15927

Base Structure: X-ray

Registration Date: 2025-07-14

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	OptHSide
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	211
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-904408.964502
FMO2-HF: Nuclear repulsion	858915.2139
FMO2-HF: Total energy	-45493.750602
FMO2-MP2: Total energy	-45622.862766

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(B:3:ASP)

Summations of interaction energy for fragment #1(B:3:ASP)

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.
-9.056	-6.221	7.266	-5.826	-4.279	0.021

Interaction energy analysis for fragmet #1(B:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.146 / q_NPA : 0.001

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	B	4	MET	0	-0.133	0.079	3.932	-1.795	-0.997	0.012	-0.426	-0.385	0.002
5	B	5	MET	0	0.020	-0.184	3.456	-0.217	1.943	-0.006	-1.219	-0.936	0.004
6	B	5	MET	0	-0.060	0.135	3.212	0.184	0.518	0.058	-0.071	-0.322	0.000
7	B	6	ASP	0	0.078	-0.077	5.277	0.248	0.317	-0.002	-0.005	-0.063	0.000
8	B	6	ASP	-1	-0.979	-0.845	6.819	-2.710	-2.710	0.000	0.000	0.000	0.000
9	B	7	LEU	0	-0.013	-0.142	7.751	0.080	0.080	0.000	0.000	0.000	0.000
10	B	7	LEU	0	-0.040	0.110	7.580	0.135	0.135	0.000	0.000	0.000	0.000
11	B	8	PRO	0	0.010	-0.081	9.285	-0.022	-0.022	0.000	0.000	0.000	0.000
12	B	9	ARG	0	0.084	-0.022	9.404	0.172	0.172	0.000	0.000	0.000	0.000
13	B	9	ARG	1	0.801	1.060	6.126	-0.150	-0.150	0.000	0.000	0.000	0.000
14	B	10	SER	0	0.057	-0.105	10.537	-0.177	-0.177	0.000	0.000	0.000	0.000
15	B	10	SER	0	-0.010	0.087	14.257	-0.042	-0.042	0.000	0.000	0.000	0.000
16	B	11	ARG	0	0.072	-0.060	13.546	0.153	0.153	0.000	0.000	0.000	0.000
17	B	11	ARG	1	0.750	0.993	13.954	-0.311	-0.311	0.000	0.000	0.000	0.000
18	B	12	ILE	0	0.004	-0.092	15.464	-0.097	-0.097	0.000	0.000	0.000	0.000
19	B	12	ILE	0	-0.083	0.066	14.817	0.005	0.005	0.000	0.000	0.000	0.000
20	B	13	ASN	0	0.124	-0.037	17.396	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	13	ASN	0	-0.042	0.057	20.895	0.018	0.018	0.000	0.000	0.000	0.000
22	B	14	ALA	0	0.150	-0.096	19.459	0.060	0.060	0.000	0.000	0.000	0.000
23	B	14	ALA	0	-0.072	0.120	21.254	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	15	GLY	0	-0.060	-0.148	20.713	0.027	0.027	0.000	0.000	0.000	0.000
25	B	16	MET	0	0.051	0.000	20.054	-0.033	-0.033	0.000	0.000	0.000	0.000
26	B	16	MET	0	-0.069	0.117	19.311	0.013	0.013	0.000	0.000	0.000	0.000
27	B	17	LEU	0	0.079	-0.107	17.555	0.042	0.042	0.000	0.000	0.000	0.000
28	B	17	LEU	0	-0.086	0.117	16.027	0.003	0.003	0.000	0.000	0.000	0.000
29	B	18	ALA	0	0.170	-0.093	18.286	0.089	0.089	0.000	0.000	0.000	0.000
30	B	18	ALA	0	-0.082	0.113	22.451	-0.015	-0.015	0.000	0.000	0.000	0.000
31	B	19	GLN	0	-0.035	-0.149	20.476	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	19	GLN	0	-0.076	0.089	21.114	-0.014	-0.014	0.000	0.000	0.000	0.000
33	B	20	PHE	0	-0.008	-0.095	16.463	-0.055	-0.055	0.000	0.000	0.000	0.000
34	B	20	PHE	0	-0.080	0.089	15.185	0.006	0.006	0.000	0.000	0.000	0.000
35	B	21	ILE	0	0.134	-0.096	15.188	0.198	0.198	0.000	0.000	0.000	0.000
36	B	21	ILE	0	-0.089	0.109	16.725	-0.014	-0.014	0.000	0.000	0.000	0.000
37	B	22	ASP	0	0.065	-0.086	12.841	-0.104	-0.104	0.000	0.000	0.000	0.000
38	B	22	ASP	-1	-0.912	-0.813	12.312	1.580	1.580	0.000	0.000	0.000	0.000
39	B	23	LYS	0	0.018	-0.142	12.166	0.180	0.180	0.000	0.000	0.000	0.000
40	B	23	LYS	1	0.823	1.034	13.225	-0.905	-0.905	0.000	0.000	0.000	0.000
41	B	24	PRO	0	0.024	-0.104	7.645	0.192	0.192	0.000	0.000	0.000	0.000
42	B	25	VAL	0	-0.026	-0.022	9.319	-0.409	-0.409	0.000	0.000	0.000	0.000
43	B	25	VAL	0	-0.051	0.099	11.260	-0.060	-0.060	0.000	0.000	0.000	0.000
44	B	26	CYS	0	0.184	-0.097	9.417	0.403	0.403	0.000	0.000	0.000	0.000
45	B	26	CYS	0	-0.177	0.103	10.676	-0.095	-0.095	0.000	0.000	0.000	0.000
46	B	27	PHE	0	0.116	-0.113	11.430	-0.159	-0.159	0.000	0.000	0.000	0.000
47	B	27	PHE	0	-0.096	0.087	13.430	0.016	0.016	0.000	0.000	0.000	0.000
48	B	28	VAL	0	0.101	-0.117	13.718	0.053	0.053	0.000	0.000	0.000	0.000
49	B	28	VAL	0	-0.113	0.120	15.018	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	29	GLY	0	-0.003	-0.107	16.192	-0.006	-0.006	0.000	0.000	0.000	0.000
51	B	30	ARG	0	0.112	0.022	18.863	-0.013	-0.013	0.000	0.000	0.000	0.000
52	B	30	ARG	1	0.873	1.067	22.759	-0.187	-0.187	0.000	0.000	0.000	0.000
53	B	31	LEU	0	0.135	-0.116	20.235	0.043	0.043	0.000	0.000	0.000	0.000
54	B	31	LEU	0	-0.144	0.128	18.726	0.000	0.000	0.000	0.000	0.000	0.000
55	B	32	GLU	0	0.064	-0.111	20.980	-0.044	-0.044	0.000	0.000	0.000	0.000
56	B	32	GLU	-1	-0.970	-0.811	22.779	0.286	0.286	0.000	0.000	0.000	0.000
57	B	33	LYS	0	0.033	-0.118	22.132	-0.037	-0.037	0.000	0.000	0.000	0.000
58	B	33	LYS	1	0.781	1.009	23.375	-0.317	-0.317	0.000	0.000	0.000	0.000
59	B	34	ILE	0	0.143	-0.074	20.559	0.062	0.062	0.000	0.000	0.000	0.000
60	B	34	ILE	0	-0.038	0.144	19.570	0.005	0.005	0.000	0.000	0.000	0.000
61	B	35	HIS	0	0.103	-0.095	20.221	-0.046	-0.046	0.000	0.000	0.000	0.000
62	B	35	HIS	0	-0.088	0.112	19.765	0.007	0.007	0.000	0.000	0.000	0.000
63	B	36	PRO	0	-0.030	-0.111	21.283	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	37	THR	0	0.033	-0.006	20.411	-0.038	-0.038	0.000	0.000	0.000	0.000
65	B	37	THR	0	-0.051	0.049	19.585	0.022	0.022	0.000	0.000	0.000	0.000
66	B	38	GLY	0	0.029	-0.048	18.722	-0.022	-0.022	0.000	0.000	0.000	0.000
67	B	39	LYS	0	0.083	0.024	15.004	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	39	LYS	1	0.792	1.016	13.313	-0.520	-0.520	0.000	0.000	0.000	0.000
69	B	40	MET	0	0.125	-0.082	14.721	0.145	0.145	0.000	0.000	0.000	0.000
70	B	40	MET	0	-0.143	0.065	16.635	-0.031	-0.031	0.000	0.000	0.000	0.000
71	B	41	PHE	0	0.056	-0.098	16.575	-0.099	-0.099	0.000	0.000	0.000	0.000
72	B	41	PHE	0	0.001	0.122	13.312	0.013	0.013	0.000	0.000	0.000	0.000
73	B	42	ILE	0	0.081	-0.079	17.344	0.113	0.113	0.000	0.000	0.000	0.000
74	B	42	ILE	0	-0.135	0.073	20.577	-0.011	-0.011	0.000	0.000	0.000	0.000
75	B	43	LEU	0	0.069	-0.117	17.947	-0.065	-0.065	0.000	0.000	0.000	0.000
76	B	43	LEU	0	-0.051	0.129	15.095	0.012	0.012	0.000	0.000	0.000	0.000
77	B	44	SER	0	0.060	-0.086	19.269	0.050	0.050	0.000	0.000	0.000	0.000
78	B	44	SER	0	-0.071	0.034	23.570	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	45	ASP	0	0.054	-0.081	20.935	-0.013	-0.013	0.000	0.000	0.000	0.000
80	B	45	ASP	-1	-0.786	-0.797	20.540	0.397	0.397	0.000	0.000	0.000	0.000
81	B	46	GLY	0	-0.013	-0.119	21.739	-0.029	-0.029	0.000	0.000	0.000	0.000
82	B	47	GLU	0	0.054	0.000	24.331	-0.029	-0.029	0.000	0.000	0.000	0.000
83	B	47	GLU	-1	-0.926	-0.791	24.967	0.295	0.295	0.000	0.000	0.000	0.000
84	B	48	GLY	0	-0.016	-0.123	25.961	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	49	LYS	0	0.064	-0.006	24.781	-0.008	-0.008	0.000	0.000	0.000	0.000
86	B	49	LYS	1	0.770	1.039	24.083	-0.350	-0.350	0.000	0.000	0.000	0.000
87	B	50	ASN	0	0.050	-0.096	22.032	0.014	0.014	0.000	0.000	0.000	0.000
88	B	50	ASN	0	-0.075	0.079	22.575	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	51	GLY	0	0.039	-0.080	18.245	0.006	0.006	0.000	0.000	0.000	0.000
90	B	52	THR	0	0.044	0.003	17.699	-0.037	-0.037	0.000	0.000	0.000	0.000
91	B	52	THR	0	-0.055	0.070	17.082	-0.026	-0.026	0.000	0.000	0.000	0.000
92	B	53	ILE	0	0.047	-0.099	13.761	0.128	0.128	0.000	0.000	0.000	0.000
93	B	53	ILE	0	-0.049	0.128	11.996	0.029	0.029	0.000	0.000	0.000	0.000
94	B	54	GLU	0	0.132	-0.069	12.949	-0.213	-0.213	0.000	0.000	0.000	0.000
95	B	54	GLU	-1	-0.860	-0.766	12.596	1.105	1.105	0.000	0.000	0.000	0.000
96	B	55	LEU	0	0.058	-0.141	10.288	0.468	0.468	0.000	0.000	0.000	0.000
97	B	55	LEU	0	-0.037	0.143	10.966	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	56	MET	0	0.116	-0.090	8.443	-0.112	-0.112	0.000	0.000	0.000	0.000
99	B	56	MET	0	-0.077	0.118	6.744	0.065	0.065	0.000	0.000	0.000	0.000
100	B	57	GLU	0	0.013	-0.128	9.823	-0.098	-0.098	0.000	0.000	0.000	0.000
101	B	57	GLU	-1	-0.932	-0.823	9.669	0.201	0.201	0.000	0.000	0.000	0.000
102	B	58	PRO	0	-0.076	-0.151	11.906	0.101	0.101	0.000	0.000	0.000	0.000
103	B	59	LEU	0	0.105	0.019	14.732	-0.051	-0.051	0.000	0.000	0.000	0.000
104	B	59	LEU	0	-0.092	0.083	14.512	0.018	0.018	0.000	0.000	0.000	0.000
105	B	60	ASP	0	0.065	-0.083	16.123	0.017	0.017	0.000	0.000	0.000	0.000
106	B	60	ASP	-1	-0.998	-0.860	16.501	-0.094	-0.094	0.000	0.000	0.000	0.000
107	B	61	GLU	0	-0.008	-0.154	18.131	-0.021	-0.021	0.000	0.000	0.000	0.000
108	B	61	GLU	-1	-0.937	-0.824	16.233	-0.054	-0.054	0.000	0.000	0.000	0.000
109	B	62	GLU	0	0.099	-0.117	19.109	0.047	0.047	0.000	0.000	0.000	0.000
110	B	62	GLU	-1	-1.048	-0.857	22.848	0.116	0.116	0.000	0.000	0.000	0.000
111	B	63	ILE	0	0.054	-0.098	18.107	-0.042	-0.042	0.000	0.000	0.000	0.000
112	B	63	ILE	0	-0.090	0.107	15.881	0.009	0.009	0.000	0.000	0.000	0.000
113	B	64	SER	0	-0.039	-0.136	19.541	0.027	0.027	0.000	0.000	0.000	0.000
114	B	64	SER	0	0.000	0.091	22.814	-0.011	-0.011	0.000	0.000	0.000	0.000
115	B	65	GLY	0	0.031	-0.079	20.865	-0.016	-0.016	0.000	0.000	0.000	0.000
116	B	66	ILE	0	0.111	0.006	19.938	0.042	0.042	0.000	0.000	0.000	0.000
117	B	66	ILE	0	-0.147	0.083	18.470	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	67	VAL	0	0.101	-0.124	16.082	-0.071	-0.071	0.000	0.000	0.000	0.000
119	B	67	VAL	0	-0.069	0.124	13.928	0.012	0.012	0.000	0.000	0.000	0.000
120	B	68	GLU	0	0.101	-0.096	13.430	0.067	0.067	0.000	0.000	0.000	0.000
121	B	68	GLU	-1	-0.895	-0.796	11.524	0.217	0.217	0.000	0.000	0.000	0.000
122	B	69	VAL	0	0.090	-0.108	10.174	-0.105	-0.105	0.000	0.000	0.000	0.000
123	B	69	VAL	0	-0.083	0.103	9.687	0.017	0.017	0.000	0.000	0.000	0.000
124	B	70	VAL	0	0.101	-0.096	6.760	-0.202	-0.202	0.000	0.000	0.000	0.000
125	B	70	VAL	0	-0.064	0.115	5.298	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	71	GLY	0	0.031	-0.099	6.085	0.693	0.693	0.000	0.000	0.000	0.000
127	B	72	ARG	0	0.141	0.013	7.092	-0.667	-0.667	0.000	0.000	0.000	0.000
128	B	72	ARG	1	0.729	1.021	7.501	-2.555	-2.555	0.000	0.000	0.000	0.000
129	B	73	VAL	0	0.116	-0.115	9.250	-0.021	-0.021	0.000	0.000	0.000	0.000
130	B	73	VAL	0	-0.135	0.124	12.994	-0.026	-0.026	0.000	0.000	0.000	0.000
131	B	74	THR	0	0.015	-0.050	12.964	0.057	0.057	0.000	0.000	0.000	0.000
132	B	74	THR	0	-0.015	0.055	12.171	-0.096	-0.096	0.000	0.000	0.000	0.000
133	B	75	ALA	0	0.157	-0.071	14.137	-0.079	-0.079	0.000	0.000	0.000	0.000
134	B	75	ALA	0	-0.067	0.103	17.445	-0.012	-0.012	0.000	0.000	0.000	0.000
135	B	76	LYS	0	-0.039	-0.130	17.398	-0.094	-0.094	0.000	0.000	0.000	0.000
136	B	76	LYS	1	0.772	0.970	16.518	-0.967	-0.967	0.000	0.000	0.000	0.000
137	B	77	ALA	0	0.086	-0.037	17.751	-0.032	-0.032	0.000	0.000	0.000	0.000
138	B	77	ALA	0	-0.081	0.087	19.711	-0.023	-0.023	0.000	0.000	0.000	0.000
139	B	78	THR	0	-0.010	-0.079	16.291	-0.090	-0.090	0.000	0.000	0.000	0.000
140	B	78	THR	0	-0.060	0.010	15.643	0.033	0.033	0.000	0.000	0.000	0.000
141	B	79	ILE	0	0.090	-0.101	12.348	0.035	0.035	0.000	0.000	0.000	0.000
142	B	79	ILE	0	-0.064	0.105	10.266	-0.021	-0.021	0.000	0.000	0.000	0.000
143	B	80	LEU	0	0.160	-0.089	9.783	-0.363	-0.363	0.000	0.000	0.000	0.000
144	B	80	LEU	0	-0.158	0.087	7.297	-0.045	-0.045	0.000	0.000	0.000	0.000
145	B	81	CYS	0	0.057	-0.151	7.889	1.173	1.173	0.000	0.000	0.000	0.000
146	B	81	CYS	0	-0.137	0.118	8.356	-0.201	-0.201	0.000	0.000	0.000	0.000
147	B	82	THR	0	-0.024	-0.070	3.508	-1.125	-1.044	0.036	0.057	-0.174	0.000
148	B	82	THR	0	-0.121	0.038	2.168	-1.248	-1.962	7.170	-4.151	-2.305	0.015
149	B	83	SER	0	0.141	-0.076	4.590	-1.560	-1.453	-0.002	-0.011	-0.094	0.000
150	B	83	SER	0	-0.011	0.071	5.070	0.169	0.169	0.000	0.000	0.000	0.000
151	B	84	TYR	0	-0.001	-0.093	6.399	0.357	0.357	0.000	0.000	0.000	0.000
152	B	84	TYR	0	-0.079	0.054	10.360	0.041	0.041	0.000	0.000	0.000	0.000
153	B	85	VAL	0	0.114	-0.076	9.891	-0.193	-0.193	0.000	0.000	0.000	0.000
154	B	85	VAL	0	-0.087	0.100	10.560	-0.021	-0.021	0.000	0.000	0.000	0.000
155	B	86	GLN	0	0.142	-0.080	12.776	0.115	0.115	0.000	0.000	0.000	0.000
156	B	86	GLN	0	-0.042	0.139	16.629	0.015	0.015	0.000	0.000	0.000	0.000
157	B	87	PHE	0	-0.033	-0.137	16.487	-0.069	-0.069	0.000	0.000	0.000	0.000
158	B	87	PHE	0	-0.082	0.087	15.168	0.006	0.006	0.000	0.000	0.000	0.000
159	B	88	LYS	0	0.150	-0.022	18.606	0.011	0.011	0.000	0.000	0.000	0.000
160	B	88	LYS	1	0.854	1.029	20.582	0.139	0.139	0.000	0.000	0.000	0.000
161	B	89	GLU	0	-0.026	-0.150	21.732	0.003	0.003	0.000	0.000	0.000	0.000
162	B	89	GLU	-1	-0.894	-0.817	23.303	0.101	0.101	0.000	0.000	0.000	0.000
163	B	90	ASP	0	0.125	-0.015	25.177	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	90	ASP	-1	-0.909	-0.882	27.562	-0.020	-0.020	0.000	0.000	0.000	0.000
165	B	91	SER	0	0.006	-0.086	28.351	0.011	0.011	0.000	0.000	0.000	0.000
166	B	91	SER	0	-0.075	0.036	31.880	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	92	HIS	0	-0.048	-0.114	29.713	0.006	0.006	0.000	0.000	0.000	0.000
168	B	92	HIS	1	0.826	1.022	28.956	0.001	0.001	0.000	0.000	0.000	0.000
169	B	93	PRO	0	0.075	-0.056	27.483	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	94	PHE	0	0.109	0.003	23.673	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	94	PHE	0	-0.094	0.086	20.810	0.004	0.004	0.000	0.000	0.000	0.000
172	B	95	ASP	0	0.082	-0.139	25.149	0.016	0.016	0.000	0.000	0.000	0.000
173	B	95	ASP	-1	-0.939	-0.796	27.194	0.127	0.127	0.000	0.000	0.000	0.000
174	B	96	LEU	0	0.105	-0.129	23.419	0.000	0.000	0.000	0.000	0.000	0.000
175	B	96	LEU	0	-0.128	0.113	20.552	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	97	GLY	0	0.002	-0.098	24.300	0.024	0.024	0.000	0.000	0.000	0.000
177	B	98	LEU	0	0.100	-0.016	26.657	0.018	0.018	0.000	0.000	0.000	0.000
178	B	98	LEU	0	-0.074	0.127	26.736	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	99	TYR	0	0.097	-0.076	22.053	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	99	TYR	0	-0.022	0.106	16.775	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	100	ASN	0	0.119	-0.059	22.324	0.020	0.020	0.000	0.000	0.000	0.000
182	B	100	ASN	0	-0.141	0.052	23.628	0.030	0.030	0.000	0.000	0.000	0.000
183	B	101	GLU	0	0.009	-0.157	23.564	0.028	0.028	0.000	0.000	0.000	0.000
184	B	101	GLU	-1	-0.871	-0.794	27.095	0.164	0.164	0.000	0.000	0.000	0.000
185	B	102	ALA	0	0.120	-0.083	23.335	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	102	ALA	0	-0.085	0.108	22.588	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	103	VAL	0	0.048	-0.095	20.897	-0.012	-0.012	0.000	0.000	0.000	0.000
188	B	103	VAL	0	-0.112	0.091	19.009	0.007	0.007	0.000	0.000	0.000	0.000
189	B	104	LYS	0	0.094	-0.099	21.639	0.029	0.029	0.000	0.000	0.000	0.000
190	B	104	LYS	1	0.776	1.008	24.964	-0.216	-0.216	0.000	0.000	0.000	0.000
191	B	105	ILE	0	0.126	-0.052	24.776	0.005	0.005	0.000	0.000	0.000	0.000
192	B	105	ILE	0	-0.106	0.083	25.479	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	106	ILE	0	0.041	-0.102	21.162	-0.020	-0.020	0.000	0.000	0.000	0.000
194	B	106	ILE	0	-0.106	0.071	18.902	0.005	0.005	0.000	0.000	0.000	0.000
195	B	107	HIS	0	-0.014	-0.097	22.577	-0.005	-0.005	0.000	0.000	0.000	0.000
196	B	107	HIS	1	0.746	0.969	18.373	-0.412	-0.412	0.000	0.000	0.000	0.000
197	B	108	ASP	0	0.197	-0.069	23.267	0.010	0.010	0.000	0.000	0.000	0.000
198	B	108	ASP	-1	-1.027	-0.865	27.582	0.200	0.200	0.000	0.000	0.000	0.000
199	B	109	PHE	0	-0.062	-0.109	25.726	-0.009	-0.009	0.000	0.000	0.000	0.000
200	B	109	PHE	0	-0.142	0.058	26.494	-0.008	-0.008	0.000	0.000	0.000	0.000
201	B	110	PRO	0	0.125	-0.072	22.943	-0.010	-0.010	0.000	0.000	0.000	0.000
202	B	111	GLN	0	0.045	-0.001	23.322	-0.004	-0.004	0.000	0.000	0.000	0.000
203	B	111	GLN	0	-0.055	0.103	27.510	0.012	0.012	0.000	0.000	0.000	0.000
204	B	112	PHE	0	-0.048	-0.137	25.671	-0.021	-0.021	0.000	0.000	0.000	0.000
205	B	112	PHE	0	-0.056	0.085	26.673	0.000	0.000	0.000	0.000	0.000	0.000
206	B	113	TYR	0	0.119	-0.093	21.854	-0.027	-0.027	0.000	0.000	0.000	0.000
207	B	113	TYR	0	-0.101	0.103	17.638	0.008	0.008	0.000	0.000	0.000	0.000
208	B	114	PRO	0	0.013	-0.092	20.319	0.039	0.039	0.000	0.000	0.000	0.000
209	B	115	LEU	0	0.122	0.016	16.677	-0.028	-0.028	0.000	0.000	0.000	0.000
210	B	115	LEU	0	-0.117	0.107	14.086	0.010	0.010	0.000	0.000	0.000	0.000
211	B	116	GLY	0	-0.042	-0.123	15.924	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ASP)