FMO DATABASE

FMODB ID: 4LV4N

Calculation Name: 4A5U-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4A5U

Chain ID: A

ChEMBL ID:

UniProt ID: P10358

Base Structure: X-ray

Registration Date: 2025-07-09

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	273
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1367144.819399
FMO2-HF: Nuclear repulsion	1310821.58626
FMO2-HF: Total energy	-56323.23314
FMO2-MP2: Total energy	-56490.710662

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:732:LEU)

Summations of interaction energy for fragment #1(A:732: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.
1.275	2.098	0.072	0.028	-0.922	0.003

Interaction energy analysis for fragmet #1(A:732:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.111 / 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	A	734	ALA	0	0.168	0.048	3.904	-1.987	-1.064	-0.003	-0.460	-0.459	0.002
5	A	734	ALA	0	-0.070	0.103	6.029	0.230	0.230	0.000	0.000	0.000	0.000
6	A	735	PRO	0	-0.019	-0.127	6.014	0.120	0.120	0.000	0.000	0.000	0.000
7	A	736	LEU	0	0.163	0.037	6.855	0.138	0.138	0.000	0.000	0.000	0.000
8	A	736	LEU	0	-0.131	0.111	5.235	0.026	0.026	0.000	0.000	0.000	0.000
9	A	737	THR	0	-0.015	-0.105	5.214	0.750	0.775	-0.002	-0.002	-0.021	0.000
10	A	737	THR	0	-0.019	0.064	3.430	-0.480	-0.958	0.053	0.535	-0.110	0.001
11	A	738	ASN	0	0.071	-0.047	6.197	0.212	0.212	0.000	0.000	0.000	0.000
12	A	738	ASN	0	-0.122	0.054	9.282	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	739	ASP	0	0.115	-0.106	9.658	0.269	0.269	0.000	0.000	0.000	0.000
14	A	739	ASP	-1	-0.822	-0.708	10.752	-0.697	-0.697	0.000	0.000	0.000	0.000
15	A	740	PRO	0	-0.022	-0.099	11.740	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	741	THR	0	-0.022	-0.009	14.872	0.048	0.048	0.000	0.000	0.000	0.000
17	A	741	THR	0	-0.062	0.052	14.923	0.035	0.035	0.000	0.000	0.000	0.000
18	A	742	ALA	0	0.173	-0.068	12.654	0.139	0.139	0.000	0.000	0.000	0.000
19	A	742	ALA	0	-0.068	0.111	11.898	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	743	ILE	0	0.001	-0.114	13.036	-0.151	-0.151	0.000	0.000	0.000	0.000
21	A	743	ILE	0	-0.042	0.111	14.730	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	744	GLY	0	-0.016	-0.114	11.731	0.039	0.039	0.000	0.000	0.000	0.000
23	A	745	PRO	0	0.016	-0.005	7.820	-0.289	-0.289	0.000	0.000	0.000	0.000
24	A	746	VAL	0	0.122	0.018	4.709	0.466	0.495	-0.001	-0.004	-0.024	0.000
25	A	746	VAL	0	-0.110	0.084	3.501	-0.277	-0.167	0.010	0.043	-0.163	0.000
26	A	747	LEU	0	-0.010	-0.124	6.160	0.072	0.072	0.000	0.000	0.000	0.000
27	A	747	LEU	0	-0.025	0.116	8.764	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	748	PRO	0	0.053	-0.074	8.362	0.033	0.033	0.000	0.000	0.000	0.000
29	A	749	PHE	0	0.158	0.034	10.217	-0.197	-0.197	0.000	0.000	0.000	0.000
30	A	749	PHE	0	-0.130	0.083	12.521	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	750	GLU	0	0.022	-0.139	12.937	-0.095	-0.095	0.000	0.000	0.000	0.000
32	A	750	GLU	-1	-0.964	-0.855	14.033	0.396	0.396	0.000	0.000	0.000	0.000
33	A	751	GLU	0	0.031	-0.139	13.334	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	751	GLU	-1	-0.963	-0.844	11.890	0.134	0.134	0.000	0.000	0.000	0.000
35	A	752	LEU	0	0.072	-0.080	13.454	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	752	LEU	0	-0.096	0.099	10.784	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	753	HIS	0	-0.089	-0.117	14.720	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	753	HIS	1	0.802	1.013	15.257	0.128	0.128	0.000	0.000	0.000	0.000
39	A	754	PRO	0	0.160	-0.043	17.705	0.044	0.044	0.000	0.000	0.000	0.000
40	A	755	ARG	0	0.015	-0.024	19.520	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	755	ARG	1	0.738	0.956	20.922	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	756	ARG	0	0.123	-0.029	21.189	0.025	0.025	0.000	0.000	0.000	0.000
43	A	756	ARG	1	0.766	1.013	25.090	-0.108	-0.108	0.000	0.000	0.000	0.000
44	A	757	TYR	0	0.022	-0.147	19.759	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	757	TYR	0	-0.048	0.145	18.332	0.006	0.006	0.000	0.000	0.000	0.000
46	A	758	PRO	0	-0.016	-0.095	21.264	0.003	0.003	0.000	0.000	0.000	0.000
47	A	759	GLU	0	0.190	0.019	19.537	0.021	0.021	0.000	0.000	0.000	0.000
48	A	759	GLU	-1	-0.969	-0.811	19.163	0.406	0.406	0.000	0.000	0.000	0.000
49	A	760	ASN	0	-0.012	-0.073	16.018	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	760	ASN	0	-0.143	0.033	16.726	0.072	0.072	0.000	0.000	0.000	0.000
51	A	761	THR	0	-0.003	-0.081	16.275	0.075	0.075	0.000	0.000	0.000	0.000
52	A	761	THR	0	-0.069	0.018	18.368	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	762	ALA	0	0.169	-0.069	14.899	0.015	0.015	0.000	0.000	0.000	0.000
54	A	762	ALA	0	-0.064	0.090	15.964	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	763	THR	0	0.041	-0.103	12.523	-0.091	-0.091	0.000	0.000	0.000	0.000
56	A	763	THR	0	-0.025	0.082	11.987	0.013	0.013	0.000	0.000	0.000	0.000
57	A	764	PHE	0	0.040	-0.081	9.715	0.230	0.230	0.000	0.000	0.000	0.000
58	A	764	PHE	0	-0.035	0.130	10.518	-0.052	-0.052	0.000	0.000	0.000	0.000
59	A	765	LEU	0	0.082	-0.102	5.916	-0.302	-0.302	0.000	0.000	0.000	0.000
60	A	765	LEU	0	-0.067	0.096	3.489	0.051	0.265	0.015	-0.084	-0.145	0.000
61	A	766	THR	0	0.011	-0.051	7.432	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	766	THR	0	-0.036	0.044	10.542	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	767	ARG	0	0.091	-0.108	8.363	-0.132	-0.132	0.000	0.000	0.000	0.000
64	A	767	ARG	1	0.716	0.990	6.907	1.599	1.599	0.000	0.000	0.000	0.000
65	A	768	LEU	0	0.170	-0.074	10.463	0.138	0.138	0.000	0.000	0.000	0.000
66	A	768	LEU	0	-0.134	0.098	14.348	0.003	0.003	0.000	0.000	0.000	0.000
67	A	769	ARG	0	0.121	-0.108	14.101	-0.117	-0.117	0.000	0.000	0.000	0.000
68	A	769	ARG	1	0.683	0.970	16.750	0.329	0.329	0.000	0.000	0.000	0.000
69	A	770	SER	0	-0.006	-0.105	16.424	0.046	0.046	0.000	0.000	0.000	0.000
70	A	770	SER	0	-0.051	0.066	16.319	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	771	LEU	0	-0.018	-0.114	18.016	0.020	0.020	0.000	0.000	0.000	0.000
72	A	771	LEU	0	-0.035	0.121	18.580	0.009	0.009	0.000	0.000	0.000	0.000
73	A	772	PRO	0	0.005	-0.099	20.180	0.011	0.011	0.000	0.000	0.000	0.000
74	A	773	SER	0	0.106	0.045	21.778	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	773	SER	0	-0.060	0.035	23.986	0.001	0.001	0.000	0.000	0.000	0.000
76	A	774	ASN	0	0.001	-0.088	22.337	0.011	0.011	0.000	0.000	0.000	0.000
77	A	774	ASN	0	-0.131	0.043	20.135	0.007	0.007	0.000	0.000	0.000	0.000
78	A	775	HIS	0	0.071	-0.050	23.727	0.004	0.004	0.000	0.000	0.000	0.000
79	A	775	HIS	1	0.706	0.961	27.337	0.147	0.147	0.000	0.000	0.000	0.000
80	A	776	LEU	0	0.128	-0.130	22.528	0.006	0.006	0.000	0.000	0.000	0.000
81	A	776	LEU	0	-0.070	0.125	19.271	0.003	0.003	0.000	0.000	0.000	0.000
82	A	777	PRO	0	0.016	-0.085	23.944	0.015	0.015	0.000	0.000	0.000	0.000
83	A	778	GLN	0	0.084	0.000	24.465	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	778	GLN	0	-0.018	0.122	26.599	0.012	0.012	0.000	0.000	0.000	0.000
85	A	779	PRO	0	-0.011	-0.089	21.878	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	780	THR	0	0.049	0.015	24.406	0.004	0.004	0.000	0.000	0.000	0.000
87	A	780	THR	0	-0.015	0.079	26.603	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	781	LEU	0	-0.007	-0.101	24.682	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	781	LEU	0	-0.030	0.136	23.044	0.002	0.002	0.000	0.000	0.000	0.000
90	A	782	ASN	0	0.092	-0.098	24.638	0.020	0.020	0.000	0.000	0.000	0.000
91	A	782	ASN	0	-0.061	0.078	26.494	0.005	0.005	0.000	0.000	0.000	0.000
92	A	783	CYS	0	0.106	-0.102	26.066	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	783	CYS	0	-0.046	0.122	28.074	0.001	0.001	0.000	0.000	0.000	0.000
94	A	784	LEU	0	0.108	-0.094	24.185	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	784	LEU	0	-0.087	0.113	21.655	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	785	LEU	0	-0.013	-0.140	25.707	0.006	0.006	0.000	0.000	0.000	0.000
97	A	785	LEU	0	-0.047	0.111	23.239	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	786	SER	0	0.125	-0.070	26.656	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	786	SER	0	-0.069	0.049	30.599	0.002	0.002	0.000	0.000	0.000	0.000
100	A	787	ALA	0	0.054	-0.093	29.100	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	787	ALA	0	-0.103	0.101	28.193	0.003	0.003	0.000	0.000	0.000	0.000
102	A	788	VAL	0	0.069	-0.108	27.518	0.001	0.001	0.000	0.000	0.000	0.000
103	A	788	VAL	0	-0.071	0.098	25.422	0.001	0.001	0.000	0.000	0.000	0.000
104	A	789	SER	0	0.014	-0.071	28.858	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	789	SER	0	-0.028	0.054	30.626	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	790	ASP	0	0.015	-0.108	31.489	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	790	ASP	-1	-0.865	-0.829	33.741	0.059	0.059	0.000	0.000	0.000	0.000
108	A	791	GLN	0	0.022	-0.110	32.240	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	791	GLN	0	-0.087	0.108	31.269	0.005	0.005	0.000	0.000	0.000	0.000
110	A	792	THR	0	-0.058	-0.130	31.635	0.003	0.003	0.000	0.000	0.000	0.000
111	A	792	THR	0	-0.019	0.048	29.663	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	793	LYS	0	0.024	-0.053	33.022	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	793	LYS	1	0.755	1.005	36.452	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	794	VAL	0	0.131	-0.106	31.537	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	794	VAL	0	-0.085	0.112	30.042	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	795	SER	0	0.114	-0.014	31.648	0.010	0.010	0.000	0.000	0.000	0.000
117	A	795	SER	0	-0.024	0.063	32.982	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	796	GLU	0	0.079	-0.139	28.670	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	796	GLU	-1	-0.827	-0.748	28.411	0.024	0.024	0.000	0.000	0.000	0.000
120	A	797	GLU	0	0.109	-0.090	27.665	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	797	GLU	-1	-1.052	-0.857	30.610	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	798	HIS	0	0.095	-0.092	28.003	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	798	HIS	0	-0.078	0.101	30.225	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	799	LEU	0	0.080	-0.080	26.354	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	799	LEU	0	-0.074	0.096	25.815	0.003	0.003	0.000	0.000	0.000	0.000
126	A	800	TRP	0	0.093	-0.085	23.642	0.001	0.001	0.000	0.000	0.000	0.000
127	A	800	TRP	0	-0.081	0.079	20.148	0.011	0.011	0.000	0.000	0.000	0.000
128	A	801	GLU	0	0.030	-0.127	23.197	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	801	GLU	-1	-0.817	-0.730	26.586	-0.126	-0.126	0.000	0.000	0.000	0.000
130	A	802	SER	0	0.065	-0.082	23.908	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	802	SER	0	-0.076	0.049	24.605	0.005	0.005	0.000	0.000	0.000	0.000
132	A	803	LEU	0	0.093	-0.058	20.336	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	803	LEU	0	-0.109	0.091	18.758	0.005	0.005	0.000	0.000	0.000	0.000
134	A	804	GLN	0	0.096	-0.096	19.103	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	804	GLN	0	-0.044	0.106	20.731	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	805	THR	0	-0.045	-0.122	20.381	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	805	THR	0	-0.092	0.032	22.289	0.004	0.004	0.000	0.000	0.000	0.000
138	A	806	ILE	0	0.023	-0.074	18.230	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	806	ILE	0	-0.107	0.082	17.347	0.009	0.009	0.000	0.000	0.000	0.000
140	A	807	LEU	0	0.049	-0.150	14.512	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	807	LEU	0	-0.063	0.124	13.055	0.016	0.016	0.000	0.000	0.000	0.000
142	A	808	PRO	0	0.027	-0.076	11.016	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	809	ASP	0	0.168	0.017	14.147	0.079	0.079	0.000	0.000	0.000	0.000
144	A	809	ASP	-1	-0.832	-0.758	16.524	-0.312	-0.312	0.000	0.000	0.000	0.000
145	A	810	SER	0	0.023	-0.081	12.258	0.120	0.120	0.000	0.000	0.000	0.000
146	A	810	SER	0	-0.069	0.034	11.395	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	811	GLN	0	0.000	-0.097	12.345	0.068	0.068	0.000	0.000	0.000	0.000
148	A	811	GLN	0	-0.046	0.100	9.189	-0.143	-0.143	0.000	0.000	0.000	0.000
149	A	812	LEU	0	0.031	-0.124	13.053	0.104	0.104	0.000	0.000	0.000	0.000
150	A	812	LEU	0	-0.072	0.100	16.330	0.003	0.003	0.000	0.000	0.000	0.000
151	A	813	SER	0	0.106	-0.050	16.515	0.048	0.048	0.000	0.000	0.000	0.000
152	A	813	SER	0	-0.087	0.060	18.351	0.004	0.004	0.000	0.000	0.000	0.000
153	A	814	ASN	0	0.053	-0.070	14.750	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	814	ASN	0	-0.088	0.038	13.361	0.059	0.059	0.000	0.000	0.000	0.000
155	A	815	GLU	0	0.166	-0.075	16.102	0.011	0.011	0.000	0.000	0.000	0.000
156	A	815	GLU	-1	-0.991	-0.858	16.399	0.037	0.037	0.000	0.000	0.000	0.000
157	A	816	GLU	0	0.070	-0.098	15.803	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	816	GLU	-1	-1.016	-0.844	14.395	0.519	0.519	0.000	0.000	0.000	0.000
159	A	817	THR	0	0.039	-0.092	16.933	0.023	0.023	0.000	0.000	0.000	0.000
160	A	817	THR	0	-0.030	0.079	16.303	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	818	ASN	0	0.048	-0.091	18.747	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	818	ASN	0	-0.103	0.082	20.621	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	819	THR	0	-0.014	-0.110	20.555	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	819	THR	0	-0.069	0.049	19.863	0.018	0.018	0.000	0.000	0.000	0.000
165	A	820	LEU	0	0.005	-0.116	20.322	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	820	LEU	0	-0.081	0.102	18.412	0.010	0.010	0.000	0.000	0.000	0.000
167	A	821	GLY	0	0.022	-0.104	20.228	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	822	LEU	0	0.078	0.020	18.877	0.021	0.021	0.000	0.000	0.000	0.000
169	A	822	LEU	0	-0.092	0.072	19.179	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	823	SER	0	0.011	-0.098	17.106	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	823	SER	0	-0.022	0.051	15.286	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	824	THR	0	0.009	-0.093	18.525	-0.050	-0.050	0.000	0.000	0.000	0.000
173	A	824	THR	0	-0.036	0.063	18.682	0.013	0.013	0.000	0.000	0.000	0.000
174	A	825	GLU	0	0.108	-0.108	14.735	-0.030	-0.030	0.000	0.000	0.000	0.000
175	A	825	GLU	-1	-0.887	-0.762	11.946	0.637	0.637	0.000	0.000	0.000	0.000
176	A	826	HIS	0	0.087	-0.083	16.124	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	826	HIS	0	-0.036	0.107	15.553	0.023	0.023	0.000	0.000	0.000	0.000
178	A	827	LEU	0	0.085	-0.090	18.265	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	827	LEU	0	-0.079	0.095	20.974	0.003	0.003	0.000	0.000	0.000	0.000
180	A	828	THR	0	-0.035	-0.111	18.371	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	828	THR	0	-0.042	0.054	17.474	0.013	0.013	0.000	0.000	0.000	0.000
182	A	829	ALA	0	0.135	-0.072	18.195	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	829	ALA	0	-0.075	0.104	17.143	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	830	LEU	0	0.041	-0.130	19.089	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	830	LEU	0	-0.101	0.092	21.982	0.000	0.000	0.000	0.000	0.000	0.000
186	A	831	ALA	0	0.090	-0.086	22.490	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	831	ALA	0	-0.075	0.092	22.450	0.006	0.006	0.000	0.000	0.000	0.000
188	A	832	HIS	0	0.054	-0.079	21.314	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	832	HIS	0	-0.042	0.099	20.721	0.019	0.019	0.000	0.000	0.000	0.000
190	A	833	LEU	0	-0.002	-0.118	22.684	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	833	LEU	0	-0.060	0.092	21.436	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	834	TYR	0	0.029	-0.097	24.226	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	834	TYR	0	-0.127	0.045	25.925	0.003	0.003	0.000	0.000	0.000	0.000
194	A	835	ASN	0	0.138	-0.040	26.325	0.006	0.006	0.000	0.000	0.000	0.000
195	A	835	ASN	0	-0.116	0.069	27.102	0.004	0.004	0.000	0.000	0.000	0.000
196	A	836	PHE	0	0.121	-0.077	26.643	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	836	PHE	0	-0.130	0.054	25.561	0.001	0.001	0.000	0.000	0.000	0.000
198	A	837	GLN	0	0.165	-0.078	25.829	0.004	0.004	0.000	0.000	0.000	0.000
199	A	837	GLN	0	-0.117	0.086	25.119	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	838	ALA	0	0.065	-0.140	25.781	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	838	ALA	0	-0.070	0.101	25.199	0.000	0.000	0.000	0.000	0.000	0.000
202	A	839	THR	0	-0.056	-0.102	26.249	0.023	0.023	0.000	0.000	0.000	0.000
203	A	839	THR	0	-0.045	0.050	29.852	0.000	0.000	0.000	0.000	0.000	0.000
204	A	840	VAL	0	0.178	-0.063	25.386	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	840	VAL	0	-0.101	0.100	23.602	0.003	0.003	0.000	0.000	0.000	0.000
206	A	841	TYR	0	0.052	-0.089	26.880	0.021	0.021	0.000	0.000	0.000	0.000
207	A	841	TYR	0	-0.107	0.099	31.274	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	842	SER	0	0.105	-0.057	26.908	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	842	SER	0	-0.028	0.056	26.148	0.011	0.011	0.000	0.000	0.000	0.000
210	A	843	ASP	0	0.077	-0.102	28.172	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	843	ASP	-1	-0.810	-0.725	28.932	0.201	0.201	0.000	0.000	0.000	0.000
212	A	844	ARG	0	-0.001	-0.089	28.521	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	844	ARG	1	0.892	1.067	26.695	-0.269	-0.269	0.000	0.000	0.000	0.000
214	A	845	GLY	0	0.037	-0.089	29.617	0.004	0.004	0.000	0.000	0.000	0.000
215	A	846	PRO	0	-0.013	-0.004	28.560	0.008	0.008	0.000	0.000	0.000	0.000
216	A	847	ILE	0	0.084	-0.005	24.710	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	847	ILE	0	-0.069	0.109	22.631	0.005	0.005	0.000	0.000	0.000	0.000
218	A	848	LEU	0	0.063	-0.097	25.373	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	848	LEU	0	-0.045	0.112	25.524	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	849	PHE	0	0.041	-0.109	21.854	0.030	0.030	0.000	0.000	0.000	0.000
221	A	849	PHE	0	-0.023	0.130	18.386	0.000	0.000	0.000	0.000	0.000	0.000
222	A	850	GLY	0	0.075	-0.075	21.303	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	851	PRO	0	0.034	0.018	21.930	0.014	0.014	0.000	0.000	0.000	0.000
224	A	852	SER	0	0.099	0.028	23.951	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	852	SER	0	-0.041	0.066	25.086	0.004	0.004	0.000	0.000	0.000	0.000
226	A	853	ASP	0	-0.064	-0.097	26.436	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	853	ASP	-1	-0.824	-0.786	25.346	0.074	0.074	0.000	0.000	0.000	0.000
228	A	854	THR	0	0.038	-0.124	28.320	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	854	THR	0	-0.034	0.093	26.994	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	855	ILE	0	0.060	-0.064	29.884	0.010	0.010	0.000	0.000	0.000	0.000
231	A	855	ILE	0	-0.058	0.099	33.715	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	856	LYS	0	0.112	-0.107	32.276	0.004	0.004	0.000	0.000	0.000	0.000
233	A	856	LYS	1	0.752	1.045	31.311	-0.060	-0.060	0.000	0.000	0.000	0.000
234	A	857	ARG	0	0.026	-0.111	30.760	0.005	0.005	0.000	0.000	0.000	0.000
235	A	857	ARG	1	0.756	1.011	29.674	-0.102	-0.102	0.000	0.000	0.000	0.000
236	A	858	ILE	0	0.024	-0.106	30.471	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	858	ILE	0	-0.031	0.116	27.228	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	859	ASP	0	0.093	-0.082	30.381	0.012	0.012	0.000	0.000	0.000	0.000
239	A	859	ASP	-1	-0.868	-0.780	32.752	0.112	0.112	0.000	0.000	0.000	0.000
240	A	860	ILE	0	0.128	-0.078	28.166	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	860	ILE	0	-0.077	0.101	26.301	0.001	0.001	0.000	0.000	0.000	0.000
242	A	861	THR	0	0.072	-0.071	28.908	0.018	0.018	0.000	0.000	0.000	0.000
243	A	861	THR	0	-0.083	0.058	31.912	0.000	0.000	0.000	0.000	0.000	0.000
244	A	862	HIS	0	0.033	-0.104	26.719	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	862	HIS	0	-0.063	0.077	24.661	0.008	0.008	0.000	0.000	0.000	0.000
246	A	863	THR	0	-0.007	-0.098	28.151	0.002	0.002	0.000	0.000	0.000	0.000
247	A	863	THR	0	-0.051	0.040	30.413	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	864	THR	0	-0.004	-0.105	26.767	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	864	THR	0	-0.060	0.057	25.308	0.002	0.002	0.000	0.000	0.000	0.000
250	A	865	GLY	0	0.004	-0.063	27.664	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	866	PRO	0	-0.039	-0.009	30.023	0.001	0.001	0.000	0.000	0.000	0.000
252	A	867	PRO	0	-0.004	-0.025	28.814	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	868	SER	0	0.119	0.023	25.289	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	868	SER	0	-0.030	0.084	24.310	0.014	0.014	0.000	0.000	0.000	0.000
255	A	869	HIS	0	-0.012	-0.093	26.719	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	869	HIS	0	-0.058	0.086	29.522	0.002	0.002	0.000	0.000	0.000	0.000
257	A	870	PHE	0	0.067	-0.113	26.779	0.015	0.015	0.000	0.000	0.000	0.000
258	A	870	PHE	0	-0.050	0.111	22.107	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	871	SER	0	-0.011	-0.086	27.996	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	871	SER	0	-0.033	0.077	31.213	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	872	PRO	0	0.015	-0.085	30.895	0.009	0.009	0.000	0.000	0.000	0.000
262	A	873	GLY	0	0.013	0.005	32.802	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	874	LYS	0	0.063	-0.005	33.059	0.011	0.011	0.000	0.000	0.000	0.000
264	A	874	LYS	1	0.770	0.982	34.484	-0.111	-0.111	0.000	0.000	0.000	0.000
265	A	875	ARG	0	0.108	-0.092	34.171	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	875	ARG	1	0.810	1.038	31.306	-0.161	-0.161	0.000	0.000	0.000	0.000
267	A	876	LEU	0	-0.001	-0.122	34.206	0.010	0.010	0.000	0.000	0.000	0.000
268	A	876	LEU	0	-0.052	0.104	34.422	0.000	0.000	0.000	0.000	0.000	0.000
269	A	877	LEU	0	0.056	-0.118	35.435	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	877	LEU	0	-0.054	0.122	32.957	0.000	0.000	0.000	0.000	0.000	0.000
271	A	878	GLY	0	0.008	-0.091	36.429	0.006	0.006	0.000	0.000	0.000	0.000
272	A	879	SER	0	-0.103	-0.053	38.290	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	879	SER	0	0.087	0.063	41.239	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:732:LEU)