FMO DATABASE

FMODB ID: 16ZGZ

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	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	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-596106.01375
FMO2-HF: Nuclear repulsion	554523.253992
FMO2-HF: Total energy	-41582.759758
FMO2-MP2: Total energy	-41705.626942

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.
-4.449	-5.476	9.76	-4.435	-4.3	-0.042

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 : 0.121 / q_NPA : 0.021

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	-0.979	-0.884	1.925	-4.423	-6.260	9.738	-4.157	-3.744	-0.044
5	C	216	LYS	0	0.172	-0.061	3.858	-1.073	-0.371	-0.003	-0.419	-0.281	0.002
6	C	216	LYS	1	0.736	1.010	7.972	0.859	0.859	0.000	0.000	0.000	0.000
7	C	217	GLN	0	0.062	-0.127	5.582	0.339	0.339	0.000	0.000	0.000	0.000
8	C	217	GLN	0	-0.040	0.119	3.741	0.363	0.471	0.025	0.141	-0.275	0.000
9	C	218	PRO	0	0.001	-0.093	6.627	0.454	0.454	0.000	0.000	0.000	0.000
10	C	219	LYS	0	0.025	0.016	9.587	-0.149	-0.149	0.000	0.000	0.000	0.000
11	C	219	LYS	1	0.890	1.033	11.751	0.371	0.371	0.000	0.000	0.000	0.000
12	C	220	ILE	0	0.063	-0.077	12.354	0.013	0.013	0.000	0.000	0.000	0.000
13	C	220	ILE	0	-0.029	0.105	12.293	-0.011	-0.011	0.000	0.000	0.000	0.000
14	C	221	THR	0	-0.016	-0.108	14.811	0.006	0.006	0.000	0.000	0.000	0.000
15	C	221	THR	0	-0.059	0.047	18.994	0.011	0.011	0.000	0.000	0.000	0.000
16	C	222	LEU	0	0.113	-0.100	17.341	-0.041	-0.041	0.000	0.000	0.000	0.000
17	C	222	LEU	0	-0.088	0.104	19.300	0.002	0.002	0.000	0.000	0.000	0.000
18	C	223	GLU	0	0.046	-0.121	19.356	-0.007	-0.007	0.000	0.000	0.000	0.000
19	C	223	GLU	-1	-0.887	-0.802	21.750	-0.192	-0.192	0.000	0.000	0.000	0.000
20	C	224	GLU	0	0.157	-0.100	17.636	0.017	0.017	0.000	0.000	0.000	0.000
21	C	224	GLU	-1	-0.855	-0.755	16.780	-0.369	-0.369	0.000	0.000	0.000	0.000
22	C	225	PHE	0	0.103	-0.048	15.743	-0.026	-0.026	0.000	0.000	0.000	0.000
23	C	225	PHE	0	-0.109	0.053	14.009	0.004	0.004	0.000	0.000	0.000	0.000
24	C	226	ILE	0	-0.021	-0.132	16.647	-0.013	-0.013	0.000	0.000	0.000	0.000
25	C	226	ILE	0	-0.104	0.088	20.100	0.004	0.004	0.000	0.000	0.000	0.000
26	C	227	GLU	0	0.078	-0.128	19.971	0.010	0.010	0.000	0.000	0.000	0.000
27	C	227	GLU	-1	-0.975	-0.834	21.172	-0.188	-0.188	0.000	0.000	0.000	0.000
28	C	228	THR	0	-0.061	-0.104	18.256	0.021	0.021	0.000	0.000	0.000	0.000
29	C	228	THR	0	-0.067	0.050	17.605	-0.014	-0.014	0.000	0.000	0.000	0.000
30	C	229	GLU	0	0.099	-0.094	13.726	0.020	0.020	0.000	0.000	0.000	0.000
31	C	229	GLU	-1	-0.878	-0.790	12.335	-0.618	-0.618	0.000	0.000	0.000	0.000
32	C	230	ARG	0	0.079	-0.113	14.142	-0.034	-0.034	0.000	0.000	0.000	0.000
33	C	230	ARG	1	0.843	1.079	16.683	0.194	0.194	0.000	0.000	0.000	0.000
34	C	231	GLY	0	-0.037	-0.128	16.053	0.031	0.031	0.000	0.000	0.000	0.000
35	C	232	LYS	0	0.087	-0.007	14.081	0.049	0.049	0.000	0.000	0.000	0.000
36	C	232	LYS	1	0.744	0.994	12.777	0.537	0.537	0.000	0.000	0.000	0.000
37	C	233	LEU	0	-0.002	-0.104	13.688	-0.017	-0.017	0.000	0.000	0.000	0.000
38	C	233	LEU	0	-0.095	0.100	11.395	0.004	0.004	0.000	0.000	0.000	0.000
39	C	234	ASP	0	0.189	-0.082	14.599	0.032	0.032	0.000	0.000	0.000	0.000
40	C	234	ASP	-1	-0.861	-0.731	15.587	-0.125	-0.125	0.000	0.000	0.000	0.000
41	C	235	LYS	0	0.087	-0.100	16.587	0.005	0.005	0.000	0.000	0.000	0.000
42	C	235	LYS	1	0.891	1.073	19.471	0.149	0.149	0.000	0.000	0.000	0.000
43	C	236	SER	0	-0.009	-0.081	18.972	0.011	0.011	0.000	0.000	0.000	0.000
44	C	236	SER	0	-0.065	0.034	19.529	0.006	0.006	0.000	0.000	0.000	0.000
45	C	237	LYS	0	0.030	-0.118	15.596	0.029	0.029	0.000	0.000	0.000	0.000
46	C	237	LYS	1	0.783	1.001	14.950	0.086	0.086	0.000	0.000	0.000	0.000
47	C	238	LEU	0	0.049	-0.105	15.256	0.004	0.004	0.000	0.000	0.000	0.000
48	C	238	LEU	0	-0.080	0.113	14.585	-0.002	-0.002	0.000	0.000	0.000	0.000
49	C	239	THR	0	0.059	-0.093	15.136	0.016	0.016	0.000	0.000	0.000	0.000
50	C	239	THR	0	-0.035	0.091	15.016	0.018	0.018	0.000	0.000	0.000	0.000
51	C	240	PRO	0	-0.008	-0.088	16.742	-0.012	-0.012	0.000	0.000	0.000	0.000
52	C	241	ILE	0	0.139	0.036	18.966	0.027	0.027	0.000	0.000	0.000	0.000
53	C	241	ILE	0	-0.060	0.120	17.695	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	242	THR	0	0.009	-0.103	19.713	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	242	THR	0	-0.024	0.065	22.257	0.005	0.005	0.000	0.000	0.000	0.000
56	C	243	ILE	0	0.136	-0.069	21.357	0.006	0.006	0.000	0.000	0.000	0.000
57	C	243	ILE	0	-0.030	0.123	25.079	0.000	0.000	0.000	0.000	0.000	0.000
58	C	244	ALA	0	0.097	-0.098	22.359	0.010	0.010	0.000	0.000	0.000	0.000
59	C	244	ALA	0	-0.051	0.120	22.962	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	245	ASN	0	0.080	-0.094	18.654	0.029	0.029	0.000	0.000	0.000	0.000
61	C	245	ASN	0	-0.132	0.064	17.836	0.014	0.014	0.000	0.000	0.000	0.000
62	C	246	PHE	0	0.123	-0.091	17.253	0.026	0.026	0.000	0.000	0.000	0.000
63	C	246	PHE	0	-0.082	0.100	17.976	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	247	ALA	0	0.106	-0.098	18.180	0.015	0.015	0.000	0.000	0.000	0.000
65	C	247	ALA	0	-0.066	0.117	21.590	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	248	GLN	0	0.067	-0.103	17.323	0.021	0.021	0.000	0.000	0.000	0.000
67	C	248	GLN	0	-0.074	0.101	14.390	-0.039	-0.039	0.000	0.000	0.000	0.000
68	C	249	TRP	0	0.135	-0.080	13.818	0.071	0.071	0.000	0.000	0.000	0.000
69	C	249	TRP	0	-0.072	0.097	11.094	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	250	LYS	0	0.080	-0.115	14.405	0.048	0.048	0.000	0.000	0.000	0.000
71	C	250	LYS	1	0.873	1.096	18.063	-0.104	-0.104	0.000	0.000	0.000	0.000
72	C	251	LYS	0	0.113	-0.099	17.099	0.002	0.002	0.000	0.000	0.000	0.000
73	C	251	LYS	1	0.736	1.011	16.368	-0.350	-0.350	0.000	0.000	0.000	0.000
74	C	252	ASP	0	0.081	-0.121	13.113	-0.004	-0.004	0.000	0.000	0.000	0.000
75	C	252	ASP	-1	-0.887	-0.765	12.190	0.491	0.491	0.000	0.000	0.000	0.000
76	C	253	HIS	0	0.166	-0.057	12.613	0.123	0.123	0.000	0.000	0.000	0.000
77	C	253	HIS	0	-0.139	0.077	13.250	-0.022	-0.022	0.000	0.000	0.000	0.000
78	C	254	VAL	0	0.029	-0.123	13.611	0.014	0.014	0.000	0.000	0.000	0.000
79	C	254	VAL	0	-0.067	0.116	18.092	-0.007	-0.007	0.000	0.000	0.000	0.000
80	C	255	ILE	0	0.103	-0.096	15.434	-0.034	-0.034	0.000	0.000	0.000	0.000
81	C	255	ILE	0	-0.070	0.112	13.953	0.005	0.005	0.000	0.000	0.000	0.000
82	C	256	ALA	0	0.098	-0.106	11.731	0.016	0.016	0.000	0.000	0.000	0.000
83	C	256	ALA	0	-0.072	0.118	11.088	0.018	0.018	0.000	0.000	0.000	0.000
84	C	257	LYS	0	0.029	-0.122	12.787	0.010	0.010	0.000	0.000	0.000	0.000
85	C	257	LYS	1	0.830	1.041	14.017	-0.134	-0.134	0.000	0.000	0.000	0.000
86	C	258	ILE	0	0.107	-0.082	15.597	-0.031	-0.031	0.000	0.000	0.000	0.000
87	C	258	ILE	0	-0.069	0.110	17.711	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	259	ASN	0	0.062	-0.083	14.408	-0.063	-0.063	0.000	0.000	0.000	0.000
89	C	259	ASN	0	-0.096	0.072	13.678	-0.038	-0.038	0.000	0.000	0.000	0.000
90	C	260	ALA	0	0.120	-0.089	14.441	0.020	0.020	0.000	0.000	0.000	0.000
91	C	260	ALA	0	-0.092	0.095	13.630	-0.010	-0.010	0.000	0.000	0.000	0.000
92	C	261	GLU	0	0.083	-0.118	15.061	-0.025	-0.025	0.000	0.000	0.000	0.000
93	C	261	GLU	-1	-0.803	-0.740	19.730	0.127	0.127	0.000	0.000	0.000	0.000
94	C	262	LYS	0	0.121	-0.087	18.447	-0.036	-0.036	0.000	0.000	0.000	0.000
95	C	262	LYS	1	0.801	1.051	17.620	-0.354	-0.354	0.000	0.000	0.000	0.000
96	C	263	LYS	0	0.074	-0.077	16.082	-0.026	-0.026	0.000	0.000	0.000	0.000
97	C	263	LYS	1	0.845	1.047	12.149	-0.393	-0.393	0.000	0.000	0.000	0.000
98	C	264	LEU	0	0.016	-0.110	17.580	-0.019	-0.019	0.000	0.000	0.000	0.000
99	C	264	LEU	0	-0.055	0.120	17.862	-0.005	-0.005	0.000	0.000	0.000	0.000
100	C	265	SER	0	0.085	-0.077	19.971	-0.024	-0.024	0.000	0.000	0.000	0.000
101	C	265	SER	0	-0.051	0.039	22.278	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	266	SER	0	0.009	-0.046	21.670	-0.019	-0.019	0.000	0.000	0.000	0.000
103	C	266	SER	0	-0.086	0.042	20.350	0.004	0.004	0.000	0.000	0.000	0.000
104	C	267	LYS	0	0.048	-0.100	22.221	0.003	0.003	0.000	0.000	0.000	0.000
105	C	267	LYS	1	0.741	0.978	18.744	-0.152	-0.152	0.000	0.000	0.000	0.000
106	C	268	ARG	0	0.156	-0.070	23.586	-0.017	-0.017	0.000	0.000	0.000	0.000
107	C	268	ARG	1	0.682	0.966	23.937	-0.094	-0.094	0.000	0.000	0.000	0.000
108	C	269	LYS	0	0.053	-0.103	25.347	0.007	0.007	0.000	0.000	0.000	0.000
109	C	269	LYS	1	0.899	1.076	29.329	-0.028	-0.028	0.000	0.000	0.000	0.000
110	C	270	PRO	0	-0.043	-0.094	29.149	0.001	0.001	0.000	0.000	0.000	0.000
111	C	271	THR	0	0.071	0.009	30.797	-0.007	-0.007	0.000	0.000	0.000	0.000
112	C	271	THR	0	-0.064	0.041	30.478	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	272	GLY	0	0.052	-0.073	32.868	0.002	0.002	0.000	0.000	0.000	0.000
114	C	273	ARG	0	0.181	0.050	35.368	0.000	0.000	0.000	0.000	0.000	0.000
115	C	273	ARG	1	0.881	1.076	32.190	-0.066	-0.066	0.000	0.000	0.000	0.000
116	C	274	GLU	0	0.096	-0.098	32.038	0.001	0.001	0.000	0.000	0.000	0.000
117	C	274	GLU	-1	-0.855	-0.757	28.728	0.082	0.082	0.000	0.000	0.000	0.000
118	C	275	ILE	0	0.025	-0.064	33.463	0.007	0.007	0.000	0.000	0.000	0.000
119	C	275	ILE	0	-0.055	0.086	34.645	0.000	0.000	0.000	0.000	0.000	0.000
120	C	276	ILE	0	0.079	-0.083	36.073	0.002	0.002	0.000	0.000	0.000	0.000
121	C	276	ILE	0	-0.074	0.103	38.939	0.000	0.000	0.000	0.000	0.000	0.000
122	C	277	LEU	0	0.139	-0.086	35.744	-0.002	-0.002	0.000	0.000	0.000	0.000
123	C	277	LEU	0	-0.109	0.063	34.061	0.001	0.001	0.000	0.000	0.000	0.000
124	C	278	LYS	0	0.102	-0.047	36.095	0.003	0.003	0.000	0.000	0.000	0.000
125	C	278	LYS	1	0.775	0.980	31.223	-0.075	-0.075	0.000	0.000	0.000	0.000
126	C	279	MET	0	0.127	-0.065	36.834	0.002	0.002	0.000	0.000	0.000	0.000
127	C	279	MET	0	-0.116	0.065	39.496	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	280	SER	0	0.038	-0.049	39.971	-0.003	-0.003	0.000	0.000	0.000	0.000
129	C	280	SER	0	-0.082	0.039	40.012	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	281	ALA	0	0.029	-0.086	38.192	-0.002	-0.002	0.000	0.000	0.000	0.000
131	C	281	ALA	0	-0.099	0.077	37.683	0.001	0.001	0.000	0.000	0.000	0.000
132	C	282	GLU	0	-0.135	-0.195	39.703	0.000	0.000	0.000	0.000	0.000	0.000
133	C	282	GLU	-1	-0.876	-0.893	39.391	0.052	0.052	0.000	0.000	0.000	0.000
134	C	302	ALA	0	0.161	0.011	55.349	0.000	0.000	0.000	0.000	0.000	0.000
135	C	302	ALA	0	-0.126	0.081	56.874	0.000	0.000	0.000	0.000	0.000	0.000
136	C	303	TRP	0	0.079	-0.094	54.974	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	303	TRP	0	-0.141	0.071	54.558	0.000	0.000	0.000	0.000	0.000	0.000
138	C	304	ASP	0	0.093	-0.120	54.439	0.001	0.001	0.000	0.000	0.000	0.000
139	C	304	ASP	-1	-0.883	-0.762	55.777	0.016	0.016	0.000	0.000	0.000	0.000
140	C	305	LEU	0	0.064	-0.099	52.922	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	305	LEU	0	-0.084	0.093	50.061	0.000	0.000	0.000	0.000	0.000	0.000
142	C	306	THR	0	-0.008	-0.116	52.873	0.000	0.000	0.000	0.000	0.000	0.000
143	C	306	THR	0	-0.033	0.065	53.440	0.001	0.001	0.000	0.000	0.000	0.000
144	C	307	GLU	0	0.228	-0.062	53.384	0.001	0.001	0.000	0.000	0.000	0.000
145	C	307	GLU	-1	-1.014	-0.847	57.256	0.012	0.012	0.000	0.000	0.000	0.000
146	C	308	PHE	0	0.045	-0.108	53.949	0.000	0.000	0.000	0.000	0.000	0.000
147	C	308	PHE	0	-0.068	0.099	53.270	0.000	0.000	0.000	0.000	0.000	0.000
148	C	309	THR	0	0.028	-0.081	49.880	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	309	THR	0	-0.067	0.049	48.880	0.001	0.001	0.000	0.000	0.000	0.000
150	C	310	ASP	0	0.028	-0.109	49.807	0.001	0.001	0.000	0.000	0.000	0.000
151	C	310	ASP	-1	-0.904	-0.783	51.858	0.019	0.019	0.000	0.000	0.000	0.000
152	C	311	ALA	0	0.110	-0.093	51.905	0.000	0.000	0.000	0.000	0.000	0.000
153	C	311	ALA	0	-0.077	0.107	54.104	0.000	0.000	0.000	0.000	0.000	0.000
154	C	312	LEU	0	0.085	-0.100	49.420	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	312	LEU	0	-0.116	0.095	45.995	0.000	0.000	0.000	0.000	0.000	0.000
156	C	313	LYS	0	0.085	-0.084	47.001	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	313	LYS	1	0.737	0.969	46.694	-0.019	-0.019	0.000	0.000	0.000	0.000
158	C	314	LYS	0	0.122	-0.070	47.747	0.001	0.001	0.000	0.000	0.000	0.000
159	C	314	LYS	1	0.847	1.046	52.005	-0.011	-0.011	0.000	0.000	0.000	0.000
160	C	315	ALA	0	0.095	-0.103	49.763	0.000	0.000	0.000	0.000	0.000	0.000
161	C	315	ALA	0	-0.095	0.095	49.900	0.000	0.000	0.000	0.000	0.000	0.000
162	C	316	ASP	0	0.063	-0.092	45.518	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	316	ASP	-1	-0.992	-0.860	43.348	0.016	0.016	0.000	0.000	0.000	0.000
164	C	317	HIS	0	0.017	-0.094	44.673	0.000	0.000	0.000	0.000	0.000	0.000
165	C	317	HIS	1	0.673	0.939	41.703	-0.018	-0.018	0.000	0.000	0.000	0.000
166	C	318	GLN	0	0.132	-0.092	46.496	0.001	0.001	0.000	0.000	0.000	0.000
167	C	318	GLN	0	-0.172	0.049	49.629	0.000	0.000	0.000	0.000	0.000	0.000
168	C	319	ASP	0	0.045	-0.097	47.395	0.000	0.000	0.000	0.000	0.000	0.000
169	C	319	ASP	-1	-0.921	-0.819	46.695	0.005	0.005	0.000	0.000	0.000	0.000
170	C	320	ASP	0	0.086	-0.127	44.136	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	320	ASP	-1	-0.897	-0.769	43.953	0.018	0.018	0.000	0.000	0.000	0.000
172	C	321	GLY	0	-0.048	-0.117	43.979	0.001	0.001	0.000	0.000	0.000	0.000
173	C	322	GLY	0	-0.055	-0.042	45.160	0.000	0.000	0.000	0.000	0.000	0.000
174	C	323	ILE	0	0.074	0.019	41.355	-0.002	-0.002	0.000	0.000	0.000	0.000
175	C	323	ILE	0	-0.050	0.117	39.937	0.000	0.000	0.000	0.000	0.000	0.000
176	C	324	LYS	0	0.040	-0.132	37.870	0.001	0.001	0.000	0.000	0.000	0.000
177	C	324	LYS	1	0.722	0.995	33.826	-0.022	-0.022	0.000	0.000	0.000	0.000
178	C	325	ASP	0	0.069	-0.119	36.906	-0.002	-0.002	0.000	0.000	0.000	0.000
179	C	325	ASP	-1	-0.885	-0.778	36.741	0.032	0.032	0.000	0.000	0.000	0.000
180	C	326	TYR	0	-0.027	-0.137	32.628	0.000	0.000	0.000	0.000	0.000	0.000
181	C	326	TYR	0	-0.089	0.086	31.670	0.000	0.000	0.000	0.000	0.000	0.000
182	C	327	GLY	0	0.076	-0.080	32.516	0.006	0.006	0.000	0.000	0.000	0.000
183	C	328	ASP	0	0.023	-0.026	31.371	-0.005	-0.005	0.000	0.000	0.000	0.000
184	C	328	ASP	-1	-0.888	-0.786	30.363	0.077	0.077	0.000	0.000	0.000	0.000
185	C	329	GLY	0	-0.043	-0.114	28.653	0.003	0.003	0.000	0.000	0.000	0.000
186	C	330	SER	0	-0.021	-0.024	26.936	0.002	0.002	0.000	0.000	0.000	0.000
187	C	330	SER	0	-0.064	0.041	27.706	0.003	0.003	0.000	0.000	0.000	0.000
188	C	331	ASN	0	-0.080	-0.106	26.887	-0.006	-0.006	0.000	0.000	0.000	0.000
189	C	331	ASN	0	-0.088	0.061	27.255	0.007	0.007	0.000	0.000	0.000	0.000
190	C	332	PRO	0	0.070	-0.080	26.681	-0.004	-0.004	0.000	0.000	0.000	0.000
191	C	333	THR	0	0.008	-0.002	29.145	0.002	0.002	0.000	0.000	0.000	0.000
192	C	333	THR	0	-0.012	0.074	32.090	0.000	0.000	0.000	0.000	0.000	0.000
193	C	334	PHE	0	0.064	-0.073	31.329	-0.002	-0.002	0.000	0.000	0.000	0.000
194	C	334	PHE	0	-0.112	0.085	27.611	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	335	ASP	0	0.143	-0.104	32.596	-0.005	-0.005	0.000	0.000	0.000	0.000
196	C	335	ASP	-1	-0.902	-0.811	35.576	0.030	0.030	0.000	0.000	0.000	0.000
197	C	336	ILE	0	0.007	-0.124	36.222	0.000	0.000	0.000	0.000	0.000	0.000
198	C	336	ILE	0	-0.055	0.119	35.470	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	337	LYS	0	0.062	-0.107	38.617	0.001	0.001	0.000	0.000	0.000	0.000
200	C	337	LYS	1	0.867	1.064	41.080	-0.014	-0.014	0.000	0.000	0.000	0.000
201	C	338	LYS	0	-0.056	-0.097	42.203	-0.002	-0.002	0.000	0.000	0.000	0.000
202	C	338	LYS	1	1.024	1.009	45.022	-0.002	-0.002	0.000	0.000	0.000	0.000

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