FMO DATABASE

FMODB ID: 6ZN5Z

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	OptAll
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	-905871.626466
FMO2-HF: Nuclear repulsion	860377.379222
FMO2-HF: Total energy	-45494.247244
FMO2-MP2: Total energy	-45623.351687

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.
1.276	2.465	6.531	-4.212	-3.508	-0.008

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 : 0.123 / q_NPA : 0.006

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	-0.132	0.071	3.711	-0.367	0.223	0.009	-0.279	-0.320	0.001
5	B	5	MET	0	0.072	-0.165	3.784	-0.706	1.250	-0.004	-1.159	-0.793	0.003
6	B	5	MET	0	-0.094	0.127	3.726	0.548	0.681	-0.001	0.036	-0.168	0.000
7	B	6	ASP	0	0.068	-0.100	5.714	0.113	0.190	-0.002	-0.003	-0.072	0.000
8	B	6	ASP	-1	-0.966	-0.840	7.034	-0.369	-0.369	0.000	0.000	0.000	0.000
9	B	7	LEU	0	-0.008	-0.128	7.639	0.189	0.189	0.000	0.000	0.000	0.000
10	B	7	LEU	0	-0.048	0.111	7.256	0.048	0.048	0.000	0.000	0.000	0.000
11	B	8	PRO	0	0.011	-0.087	9.265	-0.188	-0.188	0.000	0.000	0.000	0.000
12	B	9	ARG	0	0.077	-0.027	9.763	0.103	0.103	0.000	0.000	0.000	0.000
13	B	9	ARG	1	0.776	1.044	6.376	0.868	0.868	0.000	0.000	0.000	0.000
14	B	10	SER	0	0.050	-0.088	10.888	-0.051	-0.051	0.000	0.000	0.000	0.000
15	B	10	SER	0	-0.031	0.084	14.473	0.008	0.008	0.000	0.000	0.000	0.000
16	B	11	ARG	0	0.113	-0.067	13.551	0.004	0.004	0.000	0.000	0.000	0.000
17	B	11	ARG	1	0.737	0.979	13.820	0.391	0.391	0.000	0.000	0.000	0.000
18	B	12	ILE	0	0.016	-0.096	15.381	0.020	0.020	0.000	0.000	0.000	0.000
19	B	12	ILE	0	-0.088	0.072	14.460	0.007	0.007	0.000	0.000	0.000	0.000
20	B	13	ASN	0	0.111	-0.037	17.313	-0.025	-0.025	0.000	0.000	0.000	0.000
21	B	13	ASN	0	-0.032	0.069	21.106	0.013	0.013	0.000	0.000	0.000	0.000
22	B	14	ALA	0	0.122	-0.129	19.359	0.014	0.014	0.000	0.000	0.000	0.000
23	B	14	ALA	0	-0.034	0.137	20.597	0.000	0.000	0.000	0.000	0.000	0.000
24	B	15	GLY	0	-0.088	-0.151	20.381	0.015	0.015	0.000	0.000	0.000	0.000
25	B	16	MET	0	0.074	0.007	19.897	0.014	0.014	0.000	0.000	0.000	0.000
26	B	16	MET	0	-0.083	0.117	19.116	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	17	LEU	0	0.058	-0.117	17.237	0.015	0.015	0.000	0.000	0.000	0.000
28	B	17	LEU	0	-0.078	0.128	15.702	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	18	ALA	0	0.189	-0.080	18.029	0.025	0.025	0.000	0.000	0.000	0.000
30	B	18	ALA	0	-0.087	0.104	22.267	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	19	GLN	0	0.015	-0.131	20.550	0.019	0.019	0.000	0.000	0.000	0.000
32	B	19	GLN	0	-0.086	0.094	20.584	-0.009	-0.009	0.000	0.000	0.000	0.000
33	B	20	PHE	0	0.022	-0.071	16.119	0.022	0.022	0.000	0.000	0.000	0.000
34	B	20	PHE	0	-0.084	0.086	14.919	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	21	ILE	0	0.144	-0.088	14.774	0.024	0.024	0.000	0.000	0.000	0.000
36	B	21	ILE	0	-0.085	0.100	16.553	0.001	0.001	0.000	0.000	0.000	0.000
37	B	22	ASP	0	0.005	-0.093	12.497	-0.022	-0.022	0.000	0.000	0.000	0.000
38	B	22	ASP	-1	-0.888	-0.802	11.883	0.516	0.516	0.000	0.000	0.000	0.000
39	B	23	LYS	0	0.052	-0.133	12.018	0.082	0.082	0.000	0.000	0.000	0.000
40	B	23	LYS	1	0.754	1.010	13.102	-0.180	-0.180	0.000	0.000	0.000	0.000
41	B	24	PRO	0	0.011	-0.121	7.743	0.018	0.018	0.000	0.000	0.000	0.000
42	B	25	VAL	0	-0.023	-0.013	8.958	-0.054	-0.054	0.000	0.000	0.000	0.000
43	B	25	VAL	0	-0.048	0.100	10.568	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	26	CYS	0	0.164	-0.111	9.048	-0.032	-0.032	0.000	0.000	0.000	0.000
45	B	26	CYS	0	-0.154	0.113	10.661	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	27	PHE	0	0.114	-0.104	11.351	0.045	0.045	0.000	0.000	0.000	0.000
47	B	27	PHE	0	-0.066	0.096	13.346	0.013	0.013	0.000	0.000	0.000	0.000
48	B	28	VAL	0	0.063	-0.136	13.661	-0.053	-0.053	0.000	0.000	0.000	0.000
49	B	28	VAL	0	-0.106	0.124	15.025	0.001	0.001	0.000	0.000	0.000	0.000
50	B	29	GLY	0	0.020	-0.102	16.385	0.037	0.037	0.000	0.000	0.000	0.000
51	B	30	ARG	0	0.128	0.042	19.086	-0.032	-0.032	0.000	0.000	0.000	0.000
52	B	30	ARG	1	0.732	0.968	23.173	0.168	0.168	0.000	0.000	0.000	0.000
53	B	31	LEU	0	0.109	-0.131	20.366	0.019	0.019	0.000	0.000	0.000	0.000
54	B	31	LEU	0	-0.125	0.124	18.711	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	32	GLU	0	0.051	-0.117	21.130	0.002	0.002	0.000	0.000	0.000	0.000
56	B	32	GLU	-1	-0.881	-0.756	23.299	-0.078	-0.078	0.000	0.000	0.000	0.000
57	B	33	LYS	0	0.027	-0.098	22.054	0.006	0.006	0.000	0.000	0.000	0.000
58	B	33	LYS	1	0.744	0.967	22.961	0.072	0.072	0.000	0.000	0.000	0.000
59	B	34	ILE	0	0.120	-0.093	20.268	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	34	ILE	0	-0.024	0.144	19.285	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	35	HIS	0	0.096	-0.097	20.150	0.010	0.010	0.000	0.000	0.000	0.000
62	B	35	HIS	0	-0.086	0.107	20.014	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	36	PRO	0	-0.035	-0.118	21.564	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	37	THR	0	0.012	0.001	20.372	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	37	THR	0	-0.052	0.047	19.610	0.000	0.000	0.000	0.000	0.000	0.000
66	B	38	GLY	0	0.064	-0.048	18.925	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	39	LYS	0	0.068	0.026	15.150	-0.049	-0.049	0.000	0.000	0.000	0.000
68	B	39	LYS	1	0.737	0.996	13.041	0.016	0.016	0.000	0.000	0.000	0.000
69	B	40	MET	0	0.114	-0.087	15.012	0.022	0.022	0.000	0.000	0.000	0.000
70	B	40	MET	0	-0.134	0.076	16.837	0.002	0.002	0.000	0.000	0.000	0.000
71	B	41	PHE	0	0.061	-0.074	16.261	0.001	0.001	0.000	0.000	0.000	0.000
72	B	41	PHE	0	-0.004	0.110	13.237	0.001	0.001	0.000	0.000	0.000	0.000
73	B	42	ILE	0	0.064	-0.105	17.350	0.013	0.013	0.000	0.000	0.000	0.000
74	B	42	ILE	0	-0.112	0.075	19.943	0.003	0.003	0.000	0.000	0.000	0.000
75	B	43	LEU	0	0.078	-0.096	18.214	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	43	LEU	0	-0.042	0.122	15.354	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	44	SER	0	0.019	-0.084	19.434	0.021	0.021	0.000	0.000	0.000	0.000
78	B	44	SER	0	-0.059	0.044	23.459	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	45	ASP	0	0.080	-0.061	21.272	-0.023	-0.023	0.000	0.000	0.000	0.000
80	B	45	ASP	-1	-0.806	-0.802	20.713	-0.070	-0.070	0.000	0.000	0.000	0.000
81	B	46	GLY	0	-0.020	-0.124	22.018	0.003	0.003	0.000	0.000	0.000	0.000
82	B	47	GLU	0	0.073	0.013	24.818	0.001	0.001	0.000	0.000	0.000	0.000
83	B	47	GLU	-1	-0.837	-0.753	25.214	-0.053	-0.053	0.000	0.000	0.000	0.000
84	B	48	GLY	0	-0.041	-0.127	25.920	0.009	0.009	0.000	0.000	0.000	0.000
85	B	49	LYS	0	0.049	-0.026	24.623	0.003	0.003	0.000	0.000	0.000	0.000
86	B	49	LYS	1	0.687	0.989	23.721	0.046	0.046	0.000	0.000	0.000	0.000
87	B	50	ASN	0	0.132	-0.092	22.279	-0.013	-0.013	0.000	0.000	0.000	0.000
88	B	50	ASN	0	-0.100	0.082	22.708	0.004	0.004	0.000	0.000	0.000	0.000
89	B	51	GLY	0	-0.027	-0.111	18.423	0.016	0.016	0.000	0.000	0.000	0.000
90	B	52	THR	0	0.024	0.035	17.621	-0.027	-0.027	0.000	0.000	0.000	0.000
91	B	52	THR	0	-0.063	0.033	17.159	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	53	ILE	0	0.067	-0.084	13.578	0.048	0.048	0.000	0.000	0.000	0.000
93	B	53	ILE	0	-0.070	0.115	11.879	-0.006	-0.006	0.000	0.000	0.000	0.000
94	B	54	GLU	0	0.189	-0.068	13.329	-0.049	-0.049	0.000	0.000	0.000	0.000
95	B	54	GLU	-1	-0.853	-0.751	13.142	0.148	0.148	0.000	0.000	0.000	0.000
96	B	55	LEU	0	0.005	-0.150	10.637	0.031	0.031	0.000	0.000	0.000	0.000
97	B	55	LEU	0	-0.029	0.144	11.192	-0.012	-0.012	0.000	0.000	0.000	0.000
98	B	56	MET	0	0.105	-0.083	8.232	0.048	0.048	0.000	0.000	0.000	0.000
99	B	56	MET	0	-0.092	0.110	6.480	0.038	0.038	0.000	0.000	0.000	0.000
100	B	57	GLU	0	-0.014	-0.139	9.689	0.089	0.089	0.000	0.000	0.000	0.000
101	B	57	GLU	-1	-0.854	-0.802	10.243	-0.040	-0.040	0.000	0.000	0.000	0.000
102	B	58	PRO	0	-0.032	-0.126	11.972	-0.026	-0.026	0.000	0.000	0.000	0.000
103	B	59	LEU	0	0.095	-0.004	14.623	-0.058	-0.058	0.000	0.000	0.000	0.000
104	B	59	LEU	0	-0.085	0.100	14.352	0.004	0.004	0.000	0.000	0.000	0.000
105	B	60	ASP	0	0.054	-0.081	16.256	0.050	0.050	0.000	0.000	0.000	0.000
106	B	60	ASP	-1	-0.993	-0.866	16.339	-0.300	-0.300	0.000	0.000	0.000	0.000
107	B	61	GLU	0	0.004	-0.142	18.096	0.030	0.030	0.000	0.000	0.000	0.000
108	B	61	GLU	-1	-0.931	-0.798	15.856	-0.457	-0.457	0.000	0.000	0.000	0.000
109	B	62	GLU	0	0.098	-0.114	19.370	-0.007	-0.007	0.000	0.000	0.000	0.000
110	B	62	GLU	-1	-1.043	-0.861	23.139	-0.142	-0.142	0.000	0.000	0.000	0.000
111	B	63	ILE	0	0.079	-0.099	18.040	0.005	0.005	0.000	0.000	0.000	0.000
112	B	63	ILE	0	-0.094	0.096	15.946	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	64	SER	0	-0.034	-0.114	19.468	0.029	0.029	0.000	0.000	0.000	0.000
114	B	64	SER	0	-0.027	0.081	22.786	0.003	0.003	0.000	0.000	0.000	0.000
115	B	65	GLY	0	0.033	-0.096	20.774	-0.019	-0.019	0.000	0.000	0.000	0.000
116	B	66	ILE	0	0.109	0.008	20.313	0.015	0.015	0.000	0.000	0.000	0.000
117	B	66	ILE	0	-0.144	0.080	18.615	0.002	0.002	0.000	0.000	0.000	0.000
118	B	67	VAL	0	0.089	-0.112	16.319	-0.026	-0.026	0.000	0.000	0.000	0.000
119	B	67	VAL	0	-0.050	0.131	14.150	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	68	GLU	0	0.110	-0.081	13.702	0.071	0.071	0.000	0.000	0.000	0.000
121	B	68	GLU	-1	-0.866	-0.793	11.721	-0.528	-0.528	0.000	0.000	0.000	0.000
122	B	69	VAL	0	0.056	-0.115	10.120	-0.122	-0.122	0.000	0.000	0.000	0.000
123	B	69	VAL	0	-0.073	0.106	9.604	0.014	0.014	0.000	0.000	0.000	0.000
124	B	70	VAL	0	0.084	-0.104	6.577	0.136	0.136	0.000	0.000	0.000	0.000
125	B	70	VAL	0	-0.068	0.120	5.090	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	71	GLY	0	0.037	-0.106	6.055	0.033	0.033	0.000	0.000	0.000	0.000
127	B	72	ARG	0	0.103	0.007	6.986	-0.075	-0.075	0.000	0.000	0.000	0.000
128	B	72	ARG	1	0.737	1.020	7.416	-0.655	-0.655	0.000	0.000	0.000	0.000
129	B	73	VAL	0	0.109	-0.121	9.005	-0.016	-0.016	0.000	0.000	0.000	0.000
130	B	73	VAL	0	-0.116	0.125	12.773	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	74	THR	0	0.028	-0.049	12.782	0.057	0.057	0.000	0.000	0.000	0.000
132	B	74	THR	0	-0.026	0.063	12.157	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	75	ALA	0	0.157	-0.072	14.039	-0.033	-0.033	0.000	0.000	0.000	0.000
134	B	75	ALA	0	-0.068	0.099	17.214	0.003	0.003	0.000	0.000	0.000	0.000
135	B	76	LYS	0	-0.041	-0.120	17.095	-0.014	-0.014	0.000	0.000	0.000	0.000
136	B	76	LYS	1	0.743	0.957	16.030	-0.162	-0.162	0.000	0.000	0.000	0.000
137	B	77	ALA	0	0.111	-0.066	17.560	-0.016	-0.016	0.000	0.000	0.000	0.000
138	B	77	ALA	0	-0.065	0.095	19.397	-0.004	-0.004	0.000	0.000	0.000	0.000
139	B	78	THR	0	0.016	-0.090	16.170	-0.025	-0.025	0.000	0.000	0.000	0.000
140	B	78	THR	0	-0.079	0.008	15.988	0.012	0.012	0.000	0.000	0.000	0.000
141	B	79	ILE	0	0.100	-0.070	12.117	0.057	0.057	0.000	0.000	0.000	0.000
142	B	79	ILE	0	-0.062	0.103	10.129	-0.009	-0.009	0.000	0.000	0.000	0.000
143	B	80	LEU	0	0.144	-0.085	10.028	-0.095	-0.095	0.000	0.000	0.000	0.000
144	B	80	LEU	0	-0.148	0.088	7.393	0.027	0.027	0.000	0.000	0.000	0.000
145	B	81	CYS	0	0.083	-0.140	7.871	0.179	0.179	0.000	0.000	0.000	0.000
146	B	81	CYS	0	-0.134	0.117	8.169	-0.053	-0.053	0.000	0.000	0.000	0.000
147	B	82	THR	0	0.017	-0.075	3.209	0.194	-0.249	0.130	0.473	-0.160	0.000
148	B	82	THR	0	-0.135	0.012	2.126	2.028	0.776	6.402	-3.232	-1.919	-0.012
149	B	83	SER	0	0.061	-0.080	4.556	-0.712	-0.644	-0.002	-0.016	-0.050	0.000
150	B	83	SER	0	-0.045	0.066	4.092	0.273	0.333	-0.001	-0.032	-0.026	0.000
151	B	84	TYR	0	-0.001	-0.112	6.391	0.245	0.245	0.000	0.000	0.000	0.000
152	B	84	TYR	0	-0.095	0.034	10.290	0.007	0.007	0.000	0.000	0.000	0.000
153	B	85	VAL	0	0.115	-0.111	9.942	-0.136	-0.136	0.000	0.000	0.000	0.000
154	B	85	VAL	0	-0.098	0.107	10.732	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	86	GLN	0	0.115	-0.082	12.964	0.057	0.057	0.000	0.000	0.000	0.000
156	B	86	GLN	0	-0.019	0.147	17.031	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	87	PHE	0	-0.028	-0.120	16.612	-0.035	-0.035	0.000	0.000	0.000	0.000
158	B	87	PHE	0	-0.098	0.078	15.278	0.012	0.012	0.000	0.000	0.000	0.000
159	B	88	LYS	0	0.110	-0.051	18.775	0.014	0.014	0.000	0.000	0.000	0.000
160	B	88	LYS	1	0.855	1.038	20.606	0.312	0.312	0.000	0.000	0.000	0.000
161	B	89	GLU	0	0.050	-0.100	22.088	-0.007	-0.007	0.000	0.000	0.000	0.000
162	B	89	GLU	-1	-0.805	-0.761	23.630	-0.187	-0.187	0.000	0.000	0.000	0.000
163	B	90	ASP	0	0.102	-0.028	25.534	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	90	ASP	-1	-0.910	-0.865	27.492	-0.170	-0.170	0.000	0.000	0.000	0.000
165	B	91	SER	0	0.024	-0.085	28.559	0.005	0.005	0.000	0.000	0.000	0.000
166	B	91	SER	0	-0.087	0.030	31.895	0.004	0.004	0.000	0.000	0.000	0.000
167	B	92	HIS	0	-0.061	-0.125	30.048	0.013	0.013	0.000	0.000	0.000	0.000
168	B	92	HIS	1	0.847	1.023	29.190	0.144	0.144	0.000	0.000	0.000	0.000
169	B	93	PRO	0	0.075	-0.057	27.769	-0.012	-0.012	0.000	0.000	0.000	0.000
170	B	94	PHE	0	0.131	0.006	23.881	0.008	0.008	0.000	0.000	0.000	0.000
171	B	94	PHE	0	-0.099	0.092	20.735	-0.006	-0.006	0.000	0.000	0.000	0.000
172	B	95	ASP	0	0.083	-0.134	25.347	0.002	0.002	0.000	0.000	0.000	0.000
173	B	95	ASP	-1	-0.935	-0.795	27.426	-0.118	-0.118	0.000	0.000	0.000	0.000
174	B	96	LEU	0	0.108	-0.134	23.348	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	96	LEU	0	-0.130	0.111	20.691	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	97	GLY	0	0.018	-0.084	24.213	0.004	0.004	0.000	0.000	0.000	0.000
177	B	98	LEU	0	0.088	-0.012	26.508	0.006	0.006	0.000	0.000	0.000	0.000
178	B	98	LEU	0	-0.079	0.117	27.142	0.000	0.000	0.000	0.000	0.000	0.000
179	B	99	TYR	0	0.097	-0.075	22.224	0.005	0.005	0.000	0.000	0.000	0.000
180	B	99	TYR	0	-0.021	0.105	16.745	-0.018	-0.018	0.000	0.000	0.000	0.000
181	B	100	ASN	0	0.086	-0.061	22.423	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	100	ASN	0	-0.158	0.034	23.626	0.002	0.002	0.000	0.000	0.000	0.000
183	B	101	GLU	0	0.066	-0.107	23.674	0.008	0.008	0.000	0.000	0.000	0.000
184	B	101	GLU	-1	-0.860	-0.798	27.568	-0.075	-0.075	0.000	0.000	0.000	0.000
185	B	102	ALA	0	0.135	-0.089	23.675	0.014	0.014	0.000	0.000	0.000	0.000
186	B	102	ALA	0	-0.098	0.103	22.971	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	103	VAL	0	0.051	-0.105	20.823	0.000	0.000	0.000	0.000	0.000	0.000
188	B	103	VAL	0	-0.119	0.088	18.959	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	104	LYS	0	0.108	-0.076	21.576	0.008	0.008	0.000	0.000	0.000	0.000
190	B	104	LYS	1	0.695	0.982	24.761	0.069	0.069	0.000	0.000	0.000	0.000
191	B	105	ILE	0	0.162	-0.048	24.647	0.011	0.011	0.000	0.000	0.000	0.000
192	B	105	ILE	0	-0.110	0.078	25.611	0.000	0.000	0.000	0.000	0.000	0.000
193	B	106	ILE	0	0.024	-0.111	21.091	0.011	0.011	0.000	0.000	0.000	0.000
194	B	106	ILE	0	-0.103	0.076	18.927	-0.005	-0.005	0.000	0.000	0.000	0.000
195	B	107	HIS	0	-0.042	-0.119	22.008	0.002	0.002	0.000	0.000	0.000	0.000
196	B	107	HIS	1	0.734	0.965	18.168	0.068	0.068	0.000	0.000	0.000	0.000
197	B	108	ASP	0	0.197	-0.073	23.332	0.013	0.013	0.000	0.000	0.000	0.000
198	B	108	ASP	-1	-1.001	-0.863	27.660	-0.048	-0.048	0.000	0.000	0.000	0.000
199	B	109	PHE	0	-0.066	-0.107	25.850	0.009	0.009	0.000	0.000	0.000	0.000
200	B	109	PHE	0	-0.106	0.074	26.689	0.000	0.000	0.000	0.000	0.000	0.000
201	B	110	PRO	0	0.130	-0.072	22.760	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	111	GLN	0	0.040	0.000	23.479	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	111	GLN	0	-0.060	0.101	27.623	0.004	0.004	0.000	0.000	0.000	0.000
204	B	112	PHE	0	-0.039	-0.138	25.779	0.002	0.002	0.000	0.000	0.000	0.000
205	B	112	PHE	0	-0.055	0.089	26.713	0.002	0.002	0.000	0.000	0.000	0.000
206	B	113	TYR	0	0.080	-0.099	21.987	-0.012	-0.012	0.000	0.000	0.000	0.000
207	B	113	TYR	0	-0.097	0.104	17.647	-0.011	-0.011	0.000	0.000	0.000	0.000
208	B	114	PRO	0	0.049	-0.085	20.316	0.004	0.004	0.000	0.000	0.000	0.000
209	B	115	LEU	0	0.111	0.032	16.691	-0.036	-0.036	0.000	0.000	0.000	0.000
210	B	115	LEU	0	-0.115	0.098	14.168	0.003	0.003	0.000	0.000	0.000	0.000
211	B	116	GLY	0	-0.043	-0.137	15.960	0.033	0.033	0.000	0.000	0.000	0.000

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