FMO DATABASE

FMODB ID: 4L29N

Calculation Name: 4UZZ-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4UZZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q23KH7

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	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-789230.729671
FMO2-HF: Nuclear repulsion	744646.471624
FMO2-HF: Total energy	-44584.258047
FMO2-MP2: Total energy	-44712.23869

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:233:ALA)

Summations of interaction energy for fragment #1(A:233:ALA)

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.
-0.615	2.207	-0.011	-1.673	-1.138	0.006

Interaction energy analysis for fragmet #1(A:233:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.170 / q_NPA : 0.032

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	234	ALA	0	-0.069	0.104	4.343	0.247	0.595	0.003	-0.168	-0.183	0.000
5	A	235	SER	0	0.025	-0.094	3.872	-2.053	0.421	-0.014	-1.505	-0.955	0.006
6	A	235	SER	0	-0.028	0.069	8.036	0.107	0.107	0.000	0.000	0.000	0.000
7	A	236	PRO	0	0.051	-0.063	7.251	0.340	0.340	0.000	0.000	0.000	0.000
8	A	237	LYS	0	0.146	0.023	9.199	0.210	0.210	0.000	0.000	0.000	0.000
9	A	237	LYS	1	0.777	1.029	12.367	0.427	0.427	0.000	0.000	0.000	0.000
10	A	238	GLN	0	0.068	-0.105	8.617	0.237	0.237	0.000	0.000	0.000	0.000
11	A	238	GLN	0	-0.040	0.105	7.634	-0.459	-0.459	0.000	0.000	0.000	0.000
12	A	239	ILE	0	0.114	-0.062	7.916	0.173	0.173	0.000	0.000	0.000	0.000
13	A	239	ILE	0	-0.091	0.093	4.829	0.027	0.027	0.000	0.000	0.000	0.000
14	A	240	GLN	0	0.116	-0.100	8.605	0.187	0.187	0.000	0.000	0.000	0.000
15	A	240	GLN	0	-0.082	0.099	12.657	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	241	MET	0	0.071	-0.090	11.996	0.102	0.102	0.000	0.000	0.000	0.000
17	A	241	MET	0	-0.089	0.087	12.356	0.000	0.000	0.000	0.000	0.000	0.000
18	A	242	TRP	0	0.111	-0.063	10.890	0.044	0.044	0.000	0.000	0.000	0.000
19	A	242	TRP	0	-0.100	0.075	10.347	0.040	0.040	0.000	0.000	0.000	0.000
20	A	243	ILE	0	0.073	-0.106	12.225	0.071	0.071	0.000	0.000	0.000	0.000
21	A	243	ILE	0	-0.075	0.103	11.536	0.005	0.005	0.000	0.000	0.000	0.000
22	A	244	ASN	0	0.093	-0.064	14.010	0.047	0.047	0.000	0.000	0.000	0.000
23	A	244	ASN	0	-0.124	0.061	16.322	0.021	0.021	0.000	0.000	0.000	0.000
24	A	245	ASN	0	0.162	-0.051	15.909	0.024	0.024	0.000	0.000	0.000	0.000
25	A	245	ASN	0	-0.140	0.046	15.503	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	246	VAL	0	0.102	-0.074	16.065	0.004	0.004	0.000	0.000	0.000	0.000
27	A	246	VAL	0	-0.087	0.091	14.768	0.008	0.008	0.000	0.000	0.000	0.000
28	A	247	ALA	0	0.089	-0.114	17.509	0.027	0.027	0.000	0.000	0.000	0.000
29	A	247	ALA	0	-0.095	0.093	18.548	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	248	GLU	0	0.084	-0.105	19.693	0.011	0.011	0.000	0.000	0.000	0.000
31	A	248	GLU	-1	-1.006	-0.848	21.083	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	249	ILE	0	0.061	-0.086	21.382	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	249	ILE	0	-0.076	0.100	21.092	0.005	0.005	0.000	0.000	0.000	0.000
34	A	250	ARG	0	0.069	-0.101	21.959	0.004	0.004	0.000	0.000	0.000	0.000
35	A	250	ARG	1	0.828	1.027	20.470	-0.125	-0.125	0.000	0.000	0.000	0.000
36	A	251	LYS	0	0.075	-0.079	23.480	0.009	0.009	0.000	0.000	0.000	0.000
37	A	251	LYS	1	0.899	1.068	20.872	0.019	0.019	0.000	0.000	0.000	0.000
38	A	252	THR	0	0.005	-0.109	25.352	0.000	0.000	0.000	0.000	0.000	0.000
39	A	252	THR	0	-0.073	0.044	25.550	0.002	0.002	0.000	0.000	0.000	0.000
40	A	253	LYS	0	0.059	-0.073	26.945	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	253	LYS	1	0.842	1.055	26.032	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	254	GLN	0	-0.072	-0.107	28.147	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	254	GLN	0	-0.078	0.080	27.935	0.007	0.007	0.000	0.000	0.000	0.000
44	A	255	PRO	0	0.136	-0.073	29.558	0.002	0.002	0.000	0.000	0.000	0.000
45	A	256	HIS	0	0.048	0.016	30.642	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	256	HIS	0	-0.078	0.077	32.671	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	257	SER	0	0.059	-0.044	30.083	0.001	0.001	0.000	0.000	0.000	0.000
48	A	257	SER	0	-0.072	0.030	29.410	0.002	0.002	0.000	0.000	0.000	0.000
49	A	258	VAL	0	0.050	-0.127	26.441	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	258	VAL	0	-0.046	0.139	25.410	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	259	SER	0	-0.022	-0.064	23.632	0.006	0.006	0.000	0.000	0.000	0.000
52	A	259	SER	0	-0.058	0.036	22.265	0.007	0.007	0.000	0.000	0.000	0.000
53	A	260	TYR	0	0.085	-0.103	21.590	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	260	TYR	0	-0.035	0.113	21.486	0.004	0.004	0.000	0.000	0.000	0.000
55	A	261	THR	0	0.026	-0.095	17.048	0.030	0.030	0.000	0.000	0.000	0.000
56	A	261	THR	0	-0.152	0.011	15.023	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	262	LYS	0	-0.034	-0.134	16.305	0.053	0.053	0.000	0.000	0.000	0.000
58	A	262	LYS	1	0.790	0.996	12.857	-0.212	-0.212	0.000	0.000	0.000	0.000
59	A	263	PRO	0	0.010	-0.101	17.990	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	264	MET	0	0.062	-0.001	21.241	0.002	0.002	0.000	0.000	0.000	0.000
61	A	264	MET	0	-0.080	0.104	22.872	0.002	0.002	0.000	0.000	0.000	0.000
62	A	265	PRO	0	0.014	-0.082	24.203	0.011	0.011	0.000	0.000	0.000	0.000
63	A	266	GLU	0	0.100	0.005	27.488	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	266	GLU	-1	-1.009	-0.850	29.437	0.098	0.098	0.000	0.000	0.000	0.000
65	A	267	ILE	0	0.070	-0.092	30.373	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	267	ILE	0	-0.098	0.078	30.852	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	268	ASP	0	0.103	-0.105	33.033	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	268	ASP	-1	-0.956	-0.854	34.746	0.073	0.073	0.000	0.000	0.000	0.000
69	A	269	GLU	0	0.089	-0.091	32.733	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	269	GLU	-1	-1.016	-0.864	29.910	0.100	0.100	0.000	0.000	0.000	0.000
71	A	270	LEU	0	0.029	-0.110	32.789	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	270	LEU	0	-0.099	0.073	29.436	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	271	MET	0	0.048	-0.096	33.722	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	271	MET	0	-0.155	0.055	36.503	0.000	0.000	0.000	0.000	0.000	0.000
75	A	272	GLN	0	0.136	-0.087	36.869	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	272	GLN	0	-0.138	0.083	36.782	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	273	GLU	0	0.086	-0.087	38.536	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	273	GLU	-1	-0.996	-0.859	42.580	0.022	0.022	0.000	0.000	0.000	0.000
79	A	274	TRP	0	-0.003	-0.145	39.117	0.005	0.005	0.000	0.000	0.000	0.000
80	A	274	TRP	0	-0.075	0.104	35.632	0.000	0.000	0.000	0.000	0.000	0.000
81	A	275	PRO	0	-0.016	-0.090	37.507	0.000	0.000	0.000	0.000	0.000	0.000
82	A	276	GLN	0	0.210	0.024	40.746	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	276	GLN	0	-0.131	0.074	44.785	0.002	0.002	0.000	0.000	0.000	0.000
84	A	277	GLU	0	0.025	-0.131	41.046	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	277	GLU	-1	-0.953	-0.839	40.099	0.034	0.034	0.000	0.000	0.000	0.000
86	A	278	ILE	0	0.064	-0.099	38.089	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	278	ILE	0	-0.060	0.109	35.193	0.000	0.000	0.000	0.000	0.000	0.000
88	A	279	GLU	0	0.099	-0.092	39.283	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	279	GLU	-1	-0.960	-0.831	42.540	0.012	0.012	0.000	0.000	0.000	0.000
90	A	280	GLU	0	0.102	-0.110	42.173	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	280	GLU	-1	-1.008	-0.848	43.933	0.012	0.012	0.000	0.000	0.000	0.000
92	A	281	ILE	0	0.048	-0.118	40.108	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	281	ILE	0	-0.103	0.091	38.194	0.000	0.000	0.000	0.000	0.000	0.000
94	A	282	LEU	0	0.029	-0.133	40.358	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	282	LEU	0	-0.056	0.124	37.028	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	283	GLN	0	0.073	-0.125	41.010	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	283	GLN	0	-0.135	0.077	45.390	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	284	HIS	0	-0.035	-0.112	43.364	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	284	HIS	0	-0.089	0.102	43.636	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	285	LEU	0	0.151	-0.094	39.402	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	285	LEU	0	-0.065	0.118	36.089	0.000	0.000	0.000	0.000	0.000	0.000
102	A	286	LYS	0	0.037	-0.106	40.686	0.001	0.001	0.000	0.000	0.000	0.000
103	A	286	LYS	1	0.734	0.983	43.165	0.013	0.013	0.000	0.000	0.000	0.000
104	A	287	ILE	0	0.022	-0.107	38.902	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	287	ILE	0	-0.061	0.104	37.723	0.000	0.000	0.000	0.000	0.000	0.000
106	A	288	PRO	0	0.046	-0.081	36.858	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	289	SER	0	0.073	0.016	37.051	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	289	SER	0	-0.072	0.048	38.808	0.002	0.002	0.000	0.000	0.000	0.000
109	A	290	GLU	0	-0.049	-0.117	38.380	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	290	GLU	-1	-0.937	-0.858	41.457	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	291	GLU	0	0.092	-0.098	36.871	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	291	GLU	-1	-0.998	-0.849	36.025	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	292	LEU	0	0.056	-0.095	36.184	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	292	LEU	0	-0.089	0.079	36.957	0.000	0.000	0.000	0.000	0.000	0.000
115	A	293	ASP	0	0.068	-0.098	32.529	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	293	ASP	-1	-0.989	-0.858	31.522	-0.115	-0.115	0.000	0.000	0.000	0.000
117	A	294	PHE	0	0.046	-0.108	31.239	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	294	PHE	0	-0.065	0.109	32.189	0.001	0.001	0.000	0.000	0.000	0.000
119	A	295	ASN	0	0.063	-0.059	30.695	0.008	0.008	0.000	0.000	0.000	0.000
120	A	295	ASN	0	-0.131	0.010	28.007	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	296	LEU	0	0.179	-0.083	30.871	0.004	0.004	0.000	0.000	0.000	0.000
122	A	296	LEU	0	-0.099	0.102	30.448	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	297	SER	0	0.078	-0.046	26.362	0.013	0.013	0.000	0.000	0.000	0.000
124	A	297	SER	0	-0.038	0.054	24.833	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	298	ASP	0	0.004	-0.103	27.193	0.008	0.008	0.000	0.000	0.000	0.000
126	A	298	ASP	-1	-0.824	-0.764	26.291	-0.133	-0.133	0.000	0.000	0.000	0.000
127	A	299	PHE	0	0.198	-0.059	28.227	0.008	0.008	0.000	0.000	0.000	0.000
128	A	299	PHE	0	-0.086	0.102	32.307	0.001	0.001	0.000	0.000	0.000	0.000
129	A	300	CYS	0	0.065	-0.120	28.809	0.010	0.010	0.000	0.000	0.000	0.000
130	A	300	CYS	0	-0.171	0.063	28.094	0.001	0.001	0.000	0.000	0.000	0.000
131	A	301	LYS	0	0.078	-0.059	26.146	0.013	0.013	0.000	0.000	0.000	0.000
132	A	301	LYS	1	0.734	0.959	23.341	0.133	0.133	0.000	0.000	0.000	0.000
133	A	302	LEU	0	0.123	-0.064	26.974	0.011	0.011	0.000	0.000	0.000	0.000
134	A	302	LEU	0	-0.097	0.099	30.775	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	303	ALA	0	0.125	-0.094	30.186	0.008	0.008	0.000	0.000	0.000	0.000
136	A	303	ALA	0	-0.090	0.089	31.462	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	304	CYS	0	0.071	-0.093	27.604	0.008	0.008	0.000	0.000	0.000	0.000
138	A	304	CYS	0	-0.188	0.037	26.999	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	305	ALA	0	0.129	-0.064	28.113	0.012	0.012	0.000	0.000	0.000	0.000
140	A	305	ALA	0	-0.107	0.082	27.432	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	306	ILE	0	0.059	-0.071	28.803	0.008	0.008	0.000	0.000	0.000	0.000
142	A	306	ILE	0	-0.113	0.059	32.874	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	307	LEU	0	0.017	-0.109	31.250	0.003	0.003	0.000	0.000	0.000	0.000
144	A	307	LEU	0	-0.099	0.069	31.377	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	308	ASP	0	0.117	-0.070	28.777	0.002	0.002	0.000	0.000	0.000	0.000
146	A	308	ASP	-1	-0.980	-0.849	29.163	0.045	0.045	0.000	0.000	0.000	0.000
147	A	309	ILE	0	0.091	-0.110	27.173	0.016	0.016	0.000	0.000	0.000	0.000
148	A	309	ILE	0	-0.147	0.096	26.173	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	310	PRO	0	-0.011	-0.102	21.662	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	311	VAL	0	0.109	-0.002	21.723	0.002	0.002	0.000	0.000	0.000	0.000
151	A	311	VAL	0	-0.074	0.120	20.695	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	312	HIS	0	0.098	-0.100	17.777	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	312	HIS	0	-0.110	0.091	16.711	0.009	0.009	0.000	0.000	0.000	0.000
154	A	313	ASP	0	0.101	-0.070	14.086	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	313	ASP	-1	-0.866	-0.802	12.557	0.111	0.111	0.000	0.000	0.000	0.000
156	A	314	GLN	0	-0.021	-0.131	13.349	-0.086	-0.086	0.000	0.000	0.000	0.000
157	A	314	GLN	0	-0.035	0.091	10.550	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	315	PRO	0	0.015	-0.095	14.497	0.038	0.038	0.000	0.000	0.000	0.000
159	A	316	ASN	0	0.129	0.080	13.870	0.028	0.028	0.000	0.000	0.000	0.000
160	A	316	ASN	0	-0.117	0.052	13.015	-0.077	-0.077	0.000	0.000	0.000	0.000
161	A	317	GLU	0	0.048	-0.092	15.096	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	317	GLU	-1	-0.887	-0.811	17.256	-0.352	-0.352	0.000	0.000	0.000	0.000
163	A	318	SER	0	-0.002	-0.109	18.208	0.004	0.004	0.000	0.000	0.000	0.000
164	A	318	SER	0	-0.042	0.058	20.028	0.003	0.003	0.000	0.000	0.000	0.000
165	A	319	ASN	0	0.081	-0.071	18.901	0.024	0.024	0.000	0.000	0.000	0.000
166	A	319	ASN	0	-0.057	0.085	17.909	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	320	VAL	0	0.146	-0.090	19.853	0.025	0.025	0.000	0.000	0.000	0.000
168	A	320	VAL	0	-0.084	0.104	22.296	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	321	ILE	0	0.068	-0.097	23.156	0.011	0.011	0.000	0.000	0.000	0.000
170	A	321	ILE	0	-0.095	0.082	23.696	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	322	GLU	0	0.045	-0.102	22.373	0.005	0.005	0.000	0.000	0.000	0.000
172	A	322	GLU	-1	-0.843	-0.774	20.066	0.035	0.035	0.000	0.000	0.000	0.000
173	A	323	SER	0	0.045	-0.090	23.597	0.016	0.016	0.000	0.000	0.000	0.000
174	A	323	SER	0	-0.018	0.046	23.483	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	324	LEU	0	0.108	-0.079	25.258	0.010	0.010	0.000	0.000	0.000	0.000
176	A	324	LEU	0	-0.104	0.086	27.682	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	325	HIS	0	0.095	-0.048	27.232	0.001	0.001	0.000	0.000	0.000	0.000
178	A	325	HIS	0	-0.055	0.092	26.927	0.004	0.004	0.000	0.000	0.000	0.000
179	A	326	VAL	0	0.090	-0.092	27.537	0.001	0.001	0.000	0.000	0.000	0.000
180	A	326	VAL	0	-0.057	0.126	26.297	0.001	0.001	0.000	0.000	0.000	0.000
181	A	327	LEU	0	0.189	-0.054	29.033	0.006	0.006	0.000	0.000	0.000	0.000
182	A	327	LEU	0	-0.116	0.086	30.119	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	328	PHE	0	0.019	-0.121	31.413	0.002	0.002	0.000	0.000	0.000	0.000
184	A	328	PHE	0	-0.105	0.069	31.487	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	329	THR	0	0.005	-0.093	32.213	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	329	THR	0	-0.052	0.049	31.232	0.001	0.001	0.000	0.000	0.000	0.000
187	A	330	LEU	0	0.163	-0.069	33.086	0.002	0.002	0.000	0.000	0.000	0.000
188	A	330	LEU	0	-0.083	0.134	32.999	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	331	TYR	0	0.116	-0.086	34.789	0.002	0.002	0.000	0.000	0.000	0.000
190	A	331	TYR	0	-0.135	0.064	36.691	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	332	SER	0	0.013	-0.099	36.801	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	332	SER	0	-0.049	0.074	36.957	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	333	GLU	0	0.054	-0.105	37.497	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	333	GLU	-1	-0.910	-0.815	36.777	0.034	0.034	0.000	0.000	0.000	0.000
195	A	334	PHE	0	0.115	-0.089	39.047	0.003	0.003	0.000	0.000	0.000	0.000
196	A	334	PHE	0	-0.076	0.108	37.453	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	335	LYS	0	0.050	-0.120	41.030	0.000	0.000	0.000	0.000	0.000	0.000
198	A	335	LYS	1	0.789	1.026	41.721	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	336	SER	0	0.043	-0.090	41.993	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	336	SER	0	-0.100	0.069	41.575	0.000	0.000	0.000	0.000	0.000	0.000
201	A	337	ASN	0	0.099	-0.075	43.144	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	337	ASN	0	-0.136	0.060	41.809	0.001	0.001	0.000	0.000	0.000	0.000
203	A	338	GLN	0	0.112	-0.070	45.038	0.001	0.001	0.000	0.000	0.000	0.000
204	A	338	GLN	0	-0.100	0.086	45.811	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	339	HIS	0	0.044	-0.094	46.946	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	339	HIS	0	-0.146	0.062	47.553	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	340	PHE	0	-0.070	-0.112	48.737	0.001	0.001	0.000	0.000	0.000	0.000
208	A	340	PHE	0	-0.002	-0.011	51.674	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:233:ALA)