FMO DATABASE

FMODB ID: GY9K1

Calculation Name: 4A9A-C-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4A9A

Chain ID: C

ChEMBL ID:

UniProt ID: P39729

Base Structure: X-ray

Registration Date: 2025-07-10

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	-595184.744802
FMO2-HF: Nuclear repulsion	553604.195612
FMO2-HF: Total energy	-41580.54919
FMO2-MP2: Total energy	-41703.443533

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(C:214:LEU)

Summations of interaction energy for fragment #1(C:214: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.
-3.879	-8.831	14.055	-5.4	-3.701	-0.05

Interaction energy analysis for fragmet #1(C:214:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.079 / q_NPA : 0.011

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	C	215	GLU	-1	-0.932	-0.881	1.771	-5.451	-11.531	14.059	-4.832	-3.146	-0.052
5	C	216	LYS	0	0.158	-0.073	3.716	-1.018	-0.119	-0.005	-0.546	-0.348	0.002
6	C	216	LYS	1	0.733	1.001	7.912	1.303	1.303	0.000	0.000	0.000	0.000
7	C	217	GLN	0	0.102	-0.112	6.017	0.199	0.199	0.000	0.000	0.000	0.000
8	C	217	GLN	0	-0.044	0.135	3.909	0.394	0.623	0.001	-0.022	-0.207	0.000
9	C	218	PRO	0	-0.029	-0.095	6.697	0.308	0.308	0.000	0.000	0.000	0.000
10	C	219	LYS	0	0.103	0.031	10.166	-0.096	-0.096	0.000	0.000	0.000	0.000
11	C	219	LYS	1	0.854	1.054	11.537	0.764	0.764	0.000	0.000	0.000	0.000
12	C	220	ILE	0	0.060	-0.106	12.502	0.017	0.017	0.000	0.000	0.000	0.000
13	C	220	ILE	0	-0.032	0.112	12.231	-0.003	-0.003	0.000	0.000	0.000	0.000
14	C	221	THR	0	-0.002	-0.122	14.562	-0.012	-0.012	0.000	0.000	0.000	0.000
15	C	221	THR	0	-0.044	0.061	18.818	0.017	0.017	0.000	0.000	0.000	0.000
16	C	222	LEU	0	0.139	-0.112	17.316	-0.028	-0.028	0.000	0.000	0.000	0.000
17	C	222	LEU	0	-0.114	0.121	19.277	0.001	0.001	0.000	0.000	0.000	0.000
18	C	223	GLU	0	0.015	-0.146	19.251	0.007	0.007	0.000	0.000	0.000	0.000
19	C	223	GLU	-1	-0.845	-0.785	21.710	-0.234	-0.234	0.000	0.000	0.000	0.000
20	C	224	GLU	0	0.135	-0.109	17.530	0.031	0.031	0.000	0.000	0.000	0.000
21	C	224	GLU	-1	-0.874	-0.742	16.618	-0.407	-0.407	0.000	0.000	0.000	0.000
22	C	225	PHE	0	0.137	-0.077	15.935	0.000	0.000	0.000	0.000	0.000	0.000
23	C	225	PHE	0	-0.147	0.051	14.507	0.004	0.004	0.000	0.000	0.000	0.000
24	C	226	ILE	0	-0.010	-0.133	16.867	0.008	0.008	0.000	0.000	0.000	0.000
25	C	226	ILE	0	-0.083	0.105	20.588	0.003	0.003	0.000	0.000	0.000	0.000
26	C	227	GLU	0	0.054	-0.127	20.252	0.018	0.018	0.000	0.000	0.000	0.000
27	C	227	GLU	-1	-1.016	-0.835	21.479	-0.178	-0.178	0.000	0.000	0.000	0.000
28	C	228	THR	0	-0.037	-0.123	18.441	0.027	0.027	0.000	0.000	0.000	0.000
29	C	228	THR	0	-0.041	0.067	17.820	-0.014	-0.014	0.000	0.000	0.000	0.000
30	C	229	GLU	0	0.065	-0.114	14.273	0.038	0.038	0.000	0.000	0.000	0.000
31	C	229	GLU	-1	-0.988	-0.841	12.509	-0.500	-0.500	0.000	0.000	0.000	0.000
32	C	230	ARG	0	0.119	-0.137	14.293	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	230	ARG	1	0.829	1.101	16.758	0.149	0.149	0.000	0.000	0.000	0.000
34	C	231	GLY	0	-0.057	-0.127	16.089	0.031	0.031	0.000	0.000	0.000	0.000
35	C	232	LYS	0	0.112	0.007	14.102	0.042	0.042	0.000	0.000	0.000	0.000
36	C	232	LYS	1	0.833	1.064	12.449	0.354	0.354	0.000	0.000	0.000	0.000
37	C	233	LEU	0	-0.002	-0.114	13.663	0.032	0.032	0.000	0.000	0.000	0.000
38	C	233	LEU	0	-0.092	0.101	10.978	0.003	0.003	0.000	0.000	0.000	0.000
39	C	234	ASP	0	0.176	-0.091	14.516	-0.007	-0.007	0.000	0.000	0.000	0.000
40	C	234	ASP	-1	-0.916	-0.802	15.799	0.071	0.071	0.000	0.000	0.000	0.000
41	C	235	LYS	0	0.073	-0.129	16.556	0.015	0.015	0.000	0.000	0.000	0.000
42	C	235	LYS	1	0.896	1.083	19.484	0.047	0.047	0.000	0.000	0.000	0.000
43	C	236	SER	0	-0.036	-0.097	18.930	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	236	SER	0	-0.039	0.074	19.953	0.006	0.006	0.000	0.000	0.000	0.000
45	C	237	LYS	0	0.047	-0.123	15.822	0.013	0.013	0.000	0.000	0.000	0.000
46	C	237	LYS	1	0.874	1.091	15.170	-0.167	-0.167	0.000	0.000	0.000	0.000
47	C	238	LEU	0	0.040	-0.089	15.285	0.038	0.038	0.000	0.000	0.000	0.000
48	C	238	LEU	0	-0.091	0.102	14.487	-0.007	-0.007	0.000	0.000	0.000	0.000
49	C	239	THR	0	0.056	-0.114	15.299	0.012	0.012	0.000	0.000	0.000	0.000
50	C	239	THR	0	-0.030	0.104	14.751	0.014	0.014	0.000	0.000	0.000	0.000
51	C	240	PRO	0	-0.030	-0.092	16.671	-0.030	-0.030	0.000	0.000	0.000	0.000
52	C	241	ILE	0	0.134	0.020	18.987	0.026	0.026	0.000	0.000	0.000	0.000
53	C	241	ILE	0	-0.057	0.131	17.321	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	242	THR	0	0.054	-0.087	19.703	-0.015	-0.015	0.000	0.000	0.000	0.000
55	C	242	THR	0	-0.025	0.064	21.981	0.003	0.003	0.000	0.000	0.000	0.000
56	C	243	ILE	0	0.129	-0.080	21.410	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	243	ILE	0	-0.028	0.132	25.066	0.001	0.001	0.000	0.000	0.000	0.000
58	C	244	ALA	0	0.089	-0.106	22.392	-0.003	-0.003	0.000	0.000	0.000	0.000
59	C	244	ALA	0	-0.061	0.128	22.809	0.001	0.001	0.000	0.000	0.000	0.000
60	C	245	ASN	0	0.090	-0.117	18.635	0.017	0.017	0.000	0.000	0.000	0.000
61	C	245	ASN	0	-0.148	0.073	17.693	0.022	0.022	0.000	0.000	0.000	0.000
62	C	246	PHE	0	0.133	-0.085	17.249	0.017	0.017	0.000	0.000	0.000	0.000
63	C	246	PHE	0	-0.066	0.102	17.826	-0.004	-0.004	0.000	0.000	0.000	0.000
64	C	247	ALA	0	0.093	-0.105	17.910	-0.008	-0.008	0.000	0.000	0.000	0.000
65	C	247	ALA	0	-0.064	0.127	21.446	0.000	0.000	0.000	0.000	0.000	0.000
66	C	248	GLN	0	0.053	-0.103	17.456	-0.006	-0.006	0.000	0.000	0.000	0.000
67	C	248	GLN	0	-0.093	0.102	14.392	-0.020	-0.020	0.000	0.000	0.000	0.000
68	C	249	TRP	0	0.130	-0.100	13.762	0.051	0.051	0.000	0.000	0.000	0.000
69	C	249	TRP	0	-0.098	0.105	11.053	0.007	0.007	0.000	0.000	0.000	0.000
70	C	250	LYS	0	0.093	-0.119	14.021	-0.012	-0.012	0.000	0.000	0.000	0.000
71	C	250	LYS	1	0.859	1.087	17.584	0.051	0.051	0.000	0.000	0.000	0.000
72	C	251	LYS	0	0.063	-0.097	16.515	-0.027	-0.027	0.000	0.000	0.000	0.000
73	C	251	LYS	1	0.860	1.077	16.927	-0.272	-0.272	0.000	0.000	0.000	0.000
74	C	252	ASP	0	0.127	-0.139	12.667	-0.026	-0.026	0.000	0.000	0.000	0.000
75	C	252	ASP	-1	-0.960	-0.800	11.726	0.437	0.437	0.000	0.000	0.000	0.000
76	C	253	HIS	0	0.094	-0.097	12.337	0.010	0.010	0.000	0.000	0.000	0.000
77	C	253	HIS	0	-0.133	0.079	11.738	-0.011	-0.011	0.000	0.000	0.000	0.000
78	C	254	VAL	0	0.020	-0.133	13.373	-0.044	-0.044	0.000	0.000	0.000	0.000
79	C	254	VAL	0	-0.068	0.106	17.604	-0.004	-0.004	0.000	0.000	0.000	0.000
80	C	255	ILE	0	0.103	-0.098	15.550	-0.045	-0.045	0.000	0.000	0.000	0.000
81	C	255	ILE	0	-0.058	0.124	14.533	0.005	0.005	0.000	0.000	0.000	0.000
82	C	256	ALA	0	0.104	-0.116	11.390	0.034	0.034	0.000	0.000	0.000	0.000
83	C	256	ALA	0	-0.053	0.135	10.827	-0.011	-0.011	0.000	0.000	0.000	0.000
84	C	257	LYS	0	0.018	-0.126	12.736	-0.043	-0.043	0.000	0.000	0.000	0.000
85	C	257	LYS	1	0.889	1.078	14.625	0.152	0.152	0.000	0.000	0.000	0.000
86	C	258	ILE	0	0.103	-0.067	15.291	-0.032	-0.032	0.000	0.000	0.000	0.000
87	C	258	ILE	0	-0.082	0.106	17.786	0.003	0.003	0.000	0.000	0.000	0.000
88	C	259	ASN	0	0.055	-0.099	14.308	-0.024	-0.024	0.000	0.000	0.000	0.000
89	C	259	ASN	0	-0.088	0.077	13.231	-0.015	-0.015	0.000	0.000	0.000	0.000
90	C	260	ALA	0	0.121	-0.115	14.318	0.016	0.016	0.000	0.000	0.000	0.000
91	C	260	ALA	0	-0.075	0.115	13.313	-0.017	-0.017	0.000	0.000	0.000	0.000
92	C	261	GLU	0	0.074	-0.126	14.937	-0.028	-0.028	0.000	0.000	0.000	0.000
93	C	261	GLU	-1	-0.922	-0.789	19.081	-0.087	-0.087	0.000	0.000	0.000	0.000
94	C	262	LYS	0	0.132	-0.090	18.411	-0.012	-0.012	0.000	0.000	0.000	0.000
95	C	262	LYS	1	0.848	1.089	17.941	-0.086	-0.086	0.000	0.000	0.000	0.000
96	C	263	LYS	0	0.085	-0.076	16.424	0.010	0.010	0.000	0.000	0.000	0.000
97	C	263	LYS	1	0.822	1.038	12.312	0.119	0.119	0.000	0.000	0.000	0.000
98	C	264	LEU	0	0.053	-0.120	17.886	-0.003	-0.003	0.000	0.000	0.000	0.000
99	C	264	LEU	0	-0.038	0.136	17.639	-0.005	-0.005	0.000	0.000	0.000	0.000
100	C	265	SER	0	0.046	-0.101	19.894	-0.008	-0.008	0.000	0.000	0.000	0.000
101	C	265	SER	0	-0.035	0.055	21.799	0.005	0.005	0.000	0.000	0.000	0.000
102	C	266	SER	0	-0.007	-0.072	21.750	0.002	0.002	0.000	0.000	0.000	0.000
103	C	266	SER	0	-0.028	0.057	21.414	0.002	0.002	0.000	0.000	0.000	0.000
104	C	267	LYS	0	0.001	-0.093	22.243	0.009	0.009	0.000	0.000	0.000	0.000
105	C	267	LYS	1	0.802	1.034	17.576	0.090	0.090	0.000	0.000	0.000	0.000
106	C	268	ARG	0	0.086	-0.060	23.473	-0.007	-0.007	0.000	0.000	0.000	0.000
107	C	268	ARG	1	0.751	1.021	23.598	0.064	0.064	0.000	0.000	0.000	0.000
108	C	269	LYS	0	0.091	-0.126	25.623	0.010	0.010	0.000	0.000	0.000	0.000
109	C	269	LYS	1	0.899	1.087	29.855	0.064	0.064	0.000	0.000	0.000	0.000
110	C	270	PRO	0	-0.007	-0.084	29.314	-0.002	-0.002	0.000	0.000	0.000	0.000
111	C	271	THR	0	0.054	0.011	30.959	-0.003	-0.003	0.000	0.000	0.000	0.000
112	C	271	THR	0	-0.030	0.084	30.349	0.002	0.002	0.000	0.000	0.000	0.000
113	C	272	GLY	0	0.053	-0.071	32.857	0.004	0.004	0.000	0.000	0.000	0.000
114	C	273	ARG	0	0.196	0.033	35.257	0.004	0.004	0.000	0.000	0.000	0.000
115	C	273	ARG	1	0.853	1.080	31.946	0.019	0.019	0.000	0.000	0.000	0.000
116	C	274	GLU	0	0.090	-0.118	32.341	0.005	0.005	0.000	0.000	0.000	0.000
117	C	274	GLU	-1	-0.962	-0.849	29.167	-0.040	-0.040	0.000	0.000	0.000	0.000
118	C	275	ILE	0	0.005	-0.097	33.742	0.005	0.005	0.000	0.000	0.000	0.000
119	C	275	ILE	0	-0.051	0.089	34.740	0.000	0.000	0.000	0.000	0.000	0.000
120	C	276	ILE	0	0.084	-0.081	36.275	0.003	0.003	0.000	0.000	0.000	0.000
121	C	276	ILE	0	-0.057	0.109	39.124	0.000	0.000	0.000	0.000	0.000	0.000
122	C	277	LEU	0	0.118	-0.094	36.018	0.002	0.002	0.000	0.000	0.000	0.000
123	C	277	LEU	0	-0.099	0.075	33.982	0.000	0.000	0.000	0.000	0.000	0.000
124	C	278	LYS	0	0.079	-0.056	36.363	0.004	0.004	0.000	0.000	0.000	0.000
125	C	278	LYS	1	0.844	1.024	31.328	0.018	0.018	0.000	0.000	0.000	0.000
126	C	279	MET	0	0.138	-0.069	36.943	0.003	0.003	0.000	0.000	0.000	0.000
127	C	279	MET	0	-0.139	0.065	39.717	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	280	SER	0	0.061	-0.020	40.136	0.001	0.001	0.000	0.000	0.000	0.000
129	C	280	SER	0	-0.115	0.008	40.098	0.001	0.001	0.000	0.000	0.000	0.000
130	C	281	ALA	0	0.102	-0.068	38.230	0.001	0.001	0.000	0.000	0.000	0.000
131	C	281	ALA	0	-0.127	0.064	37.703	0.000	0.000	0.000	0.000	0.000	0.000
132	C	282	GLU	0	-0.113	-0.133	39.722	0.004	0.004	0.000	0.000	0.000	0.000
133	C	282	GLU	-1	-0.935	-0.959	39.358	0.000	0.000	0.000	0.000	0.000	0.000
134	C	302	ALA	0	0.175	-0.006	55.206	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	302	ALA	0	-0.130	0.096	56.285	0.000	0.000	0.000	0.000	0.000	0.000
136	C	303	TRP	0	0.047	-0.105	54.549	0.001	0.001	0.000	0.000	0.000	0.000
137	C	303	TRP	0	-0.130	0.082	53.846	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	304	ASP	0	0.103	-0.113	54.037	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	304	ASP	-1	-0.919	-0.795	56.152	-0.014	-0.014	0.000	0.000	0.000	0.000
140	C	305	LEU	0	0.087	-0.099	52.482	0.000	0.000	0.000	0.000	0.000	0.000
141	C	305	LEU	0	-0.102	0.090	49.768	0.000	0.000	0.000	0.000	0.000	0.000
142	C	306	THR	0	0.005	-0.106	52.830	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	306	THR	0	0.014	0.084	53.548	0.000	0.000	0.000	0.000	0.000	0.000
144	C	307	GLU	0	0.209	-0.054	53.522	0.000	0.000	0.000	0.000	0.000	0.000
145	C	307	GLU	-1	-0.980	-0.845	57.252	-0.015	-0.015	0.000	0.000	0.000	0.000
146	C	308	PHE	0	0.029	-0.103	53.712	0.000	0.000	0.000	0.000	0.000	0.000
147	C	308	PHE	0	-0.094	0.093	53.081	0.000	0.000	0.000	0.000	0.000	0.000
148	C	309	THR	0	0.030	-0.071	49.821	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	309	THR	0	-0.121	0.013	48.874	0.000	0.000	0.000	0.000	0.000	0.000
150	C	310	ASP	0	0.020	-0.156	49.906	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	310	ASP	-1	-0.942	-0.813	52.383	-0.015	-0.015	0.000	0.000	0.000	0.000
152	C	311	ALA	0	0.093	-0.120	51.398	0.000	0.000	0.000	0.000	0.000	0.000
153	C	311	ALA	0	-0.063	0.131	53.683	0.000	0.000	0.000	0.000	0.000	0.000
154	C	312	LEU	0	0.092	-0.103	49.026	0.000	0.000	0.000	0.000	0.000	0.000
155	C	312	LEU	0	-0.119	0.104	45.799	0.000	0.000	0.000	0.000	0.000	0.000
156	C	313	LYS	0	0.116	-0.066	46.637	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	313	LYS	1	0.819	1.040	46.402	0.020	0.020	0.000	0.000	0.000	0.000
158	C	314	LYS	0	0.089	-0.074	47.534	0.000	0.000	0.000	0.000	0.000	0.000
159	C	314	LYS	1	0.864	1.051	51.798	0.017	0.017	0.000	0.000	0.000	0.000
160	C	315	ALA	0	0.088	-0.108	49.696	0.001	0.001	0.000	0.000	0.000	0.000
161	C	315	ALA	0	-0.096	0.100	49.798	0.000	0.000	0.000	0.000	0.000	0.000
162	C	316	ASP	0	0.056	-0.105	45.405	0.000	0.000	0.000	0.000	0.000	0.000
163	C	316	ASP	-1	-1.038	-0.891	43.164	-0.034	-0.034	0.000	0.000	0.000	0.000
164	C	317	HIS	0	-0.003	-0.087	44.955	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	317	HIS	1	0.723	0.970	41.918	0.025	0.025	0.000	0.000	0.000	0.000
166	C	318	GLN	0	0.152	-0.074	46.325	0.001	0.001	0.000	0.000	0.000	0.000
167	C	318	GLN	0	-0.148	0.069	49.831	0.001	0.001	0.000	0.000	0.000	0.000
168	C	319	ASP	0	0.038	-0.106	47.269	0.002	0.002	0.000	0.000	0.000	0.000
169	C	319	ASP	-1	-0.958	-0.842	46.659	-0.027	-0.027	0.000	0.000	0.000	0.000
170	C	320	ASP	0	0.089	-0.134	44.040	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	320	ASP	-1	-0.895	-0.773	43.565	-0.025	-0.025	0.000	0.000	0.000	0.000
172	C	321	GLY	0	-0.072	-0.130	43.867	0.000	0.000	0.000	0.000	0.000	0.000
173	C	322	GLY	0	-0.073	-0.041	44.622	0.001	0.001	0.000	0.000	0.000	0.000
174	C	323	ILE	0	0.046	-0.049	40.883	-0.002	-0.002	0.000	0.000	0.000	0.000
175	C	323	ILE	0	-0.028	0.152	39.465	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	324	LYS	0	0.083	-0.096	37.362	0.003	0.003	0.000	0.000	0.000	0.000
177	C	324	LYS	1	0.727	0.984	32.956	0.033	0.033	0.000	0.000	0.000	0.000
178	C	325	ASP	0	0.067	-0.153	36.967	-0.005	-0.005	0.000	0.000	0.000	0.000
179	C	325	ASP	-1	-0.920	-0.765	36.863	-0.027	-0.027	0.000	0.000	0.000	0.000
180	C	326	TYR	0	0.013	-0.120	32.402	0.005	0.005	0.000	0.000	0.000	0.000
181	C	326	TYR	0	-0.108	0.084	31.046	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	327	GLY	0	0.066	-0.070	32.348	0.002	0.002	0.000	0.000	0.000	0.000
183	C	328	ASP	0	0.014	-0.037	31.545	-0.006	-0.006	0.000	0.000	0.000	0.000
184	C	328	ASP	-1	-0.877	-0.770	30.673	-0.014	-0.014	0.000	0.000	0.000	0.000
185	C	329	GLY	0	-0.043	-0.114	28.476	-0.005	-0.005	0.000	0.000	0.000	0.000
186	C	330	SER	0	-0.003	-0.020	26.745	-0.007	-0.007	0.000	0.000	0.000	0.000
187	C	330	SER	0	-0.089	0.028	27.467	0.005	0.005	0.000	0.000	0.000	0.000
188	C	331	ASN	0	-0.071	-0.118	26.542	-0.001	-0.001	0.000	0.000	0.000	0.000
189	C	331	ASN	0	-0.111	0.058	26.795	0.004	0.004	0.000	0.000	0.000	0.000
190	C	332	PRO	0	0.093	-0.062	26.496	0.002	0.002	0.000	0.000	0.000	0.000
191	C	333	THR	0	0.026	0.000	29.108	0.002	0.002	0.000	0.000	0.000	0.000
192	C	333	THR	0	0.033	0.097	31.820	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	334	PHE	0	-0.025	-0.074	31.385	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	334	PHE	0	-0.092	0.088	27.614	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	335	ASP	0	0.234	-0.095	32.633	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	335	ASP	-1	-1.009	-0.843	36.454	-0.008	-0.008	0.000	0.000	0.000	0.000
197	C	336	ILE	0	0.014	-0.123	36.144	-0.002	-0.002	0.000	0.000	0.000	0.000
198	C	336	ILE	0	-0.048	0.120	35.313	0.000	0.000	0.000	0.000	0.000	0.000
199	C	337	LYS	0	0.029	-0.096	38.285	0.003	0.003	0.000	0.000	0.000	0.000
200	C	337	LYS	1	0.912	1.077	40.763	0.018	0.018	0.000	0.000	0.000	0.000
201	C	338	LYS	0	-0.014	-0.108	41.918	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	338	LYS	1	1.028	1.017	44.802	0.019	0.019	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(C:214:LEU)