FMO DATABASE

FMODB ID: K24G3

Calculation Name: 3UCS-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3UCS

Chain ID: A

ChEMBL ID:

UniProt ID: P36659

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	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-650712.473242
FMO2-HF: Nuclear repulsion	611743.793242
FMO2-HF: Total energy	-38968.68
FMO2-MP2: Total energy	-39083.186318

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
1.383	3.018	-0.017	-0.804	-0.813	0.002

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.163 / q_NPA : 0.023

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	3	THR	0	-0.033	0.036	4.205	0.262	0.488	0.000	-0.055	-0.171	0.000
5	A	4	VAL	0	0.122	-0.094	3.854	0.325	1.668	-0.016	-0.737	-0.589	0.002
6	A	4	VAL	0	-0.066	0.110	4.559	-0.070	-0.004	-0.001	-0.012	-0.053	0.000
7	A	5	THR	0	-0.027	-0.104	6.175	-0.176	-0.176	0.000	0.000	0.000	0.000
8	A	5	THR	0	0.009	0.105	8.473	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	6	VAL	0	0.098	-0.078	9.484	0.103	0.103	0.000	0.000	0.000	0.000
10	A	6	VAL	0	-0.098	0.080	11.753	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	7	THR	0	0.005	-0.064	12.229	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	7	THR	0	-0.029	0.060	11.812	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	8	PHE	0	0.061	-0.086	14.382	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	8	PHE	0	-0.099	0.068	17.241	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	9	THR	0	0.114	-0.050	17.955	0.024	0.024	0.000	0.000	0.000	0.000
16	A	9	THR	0	-0.008	0.051	20.716	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	10	ILE	0	0.119	-0.062	20.979	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	10	ILE	0	-0.008	0.136	23.926	0.003	0.003	0.000	0.000	0.000	0.000
19	A	11	THR	0	0.035	-0.063	23.813	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	11	THR	0	-0.071	0.036	25.215	0.003	0.003	0.000	0.000	0.000	0.000
21	A	12	GLU	0	0.113	-0.076	22.429	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	12	GLU	-1	-0.938	-0.823	21.024	0.051	0.051	0.000	0.000	0.000	0.000
23	A	13	LEU	0	0.099	-0.114	23.171	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	13	LEU	0	-0.105	0.105	22.088	0.002	0.002	0.000	0.000	0.000	0.000
25	A	14	CYS	0	0.090	-0.105	23.881	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	14	CYS	0	-0.141	0.102	27.934	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	15	LEU	0	0.108	-0.097	26.961	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	15	LEU	0	-0.124	0.091	26.292	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	16	ARG	0	0.006	-0.115	24.827	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	16	ARG	1	0.798	1.017	19.241	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	17	THR	0	-0.030	-0.154	26.320	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	17	THR	0	-0.063	0.068	25.769	0.001	0.001	0.000	0.000	0.000	0.000
33	A	18	GLY	0	-0.023	-0.079	28.408	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	19	VAL	0	0.052	-0.014	30.168	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	19	VAL	0	-0.084	0.114	29.624	0.000	0.000	0.000	0.000	0.000	0.000
36	A	20	SER	0	0.099	-0.051	30.181	0.004	0.004	0.000	0.000	0.000	0.000
37	A	20	SER	0	-0.007	0.079	33.713	0.002	0.002	0.000	0.000	0.000	0.000
38	A	21	GLU	0	0.114	-0.109	29.045	0.003	0.003	0.000	0.000	0.000	0.000
39	A	21	GLU	-1	-0.900	-0.801	28.097	0.094	0.094	0.000	0.000	0.000	0.000
40	A	22	GLU	0	0.102	-0.107	29.812	0.011	0.011	0.000	0.000	0.000	0.000
41	A	22	GLU	-1	-1.005	-0.847	34.070	0.069	0.069	0.000	0.000	0.000	0.000
42	A	23	GLU	0	0.075	-0.110	32.072	0.007	0.007	0.000	0.000	0.000	0.000
43	A	23	GLU	-1	-0.958	-0.814	32.620	0.058	0.058	0.000	0.000	0.000	0.000
44	A	24	LEU	0	0.095	-0.100	27.644	0.002	0.002	0.000	0.000	0.000	0.000
45	A	24	LEU	0	-0.099	0.088	26.062	0.002	0.002	0.000	0.000	0.000	0.000
46	A	25	THR	0	0.021	-0.108	27.408	0.012	0.012	0.000	0.000	0.000	0.000
47	A	25	THR	0	-0.080	0.053	28.437	0.003	0.003	0.000	0.000	0.000	0.000
48	A	26	GLU	0	0.103	-0.096	28.728	0.012	0.012	0.000	0.000	0.000	0.000
49	A	26	GLU	-1	-0.947	-0.832	32.363	0.078	0.078	0.000	0.000	0.000	0.000
50	A	27	ILE	0	0.076	-0.080	28.529	0.003	0.003	0.000	0.000	0.000	0.000
51	A	27	ILE	0	-0.114	0.078	26.618	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	28	VAL	0	-0.018	-0.111	25.245	0.001	0.001	0.000	0.000	0.000	0.000
53	A	28	VAL	0	-0.048	0.081	23.612	0.003	0.003	0.000	0.000	0.000	0.000
54	A	29	GLY	0	-0.045	-0.107	26.037	0.010	0.010	0.000	0.000	0.000	0.000
55	A	30	LEU	0	0.007	-0.028	28.729	0.004	0.004	0.000	0.000	0.000	0.000
56	A	30	LEU	0	-0.101	0.098	29.971	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	31	GLY	0	-0.014	-0.113	25.545	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	32	MET	0	0.067	-0.004	25.403	0.006	0.006	0.000	0.000	0.000	0.000
59	A	32	MET	0	-0.125	0.097	26.988	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	33	ILE	0	0.020	-0.093	22.285	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	33	ILE	0	-0.086	0.068	21.766	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	34	GLU	0	0.072	-0.163	19.795	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	34	GLU	-1	-0.980	-0.796	18.927	0.293	0.293	0.000	0.000	0.000	0.000
64	A	35	PRO	0	-0.049	-0.113	18.437	0.012	0.012	0.000	0.000	0.000	0.000
65	A	36	HIS	0	0.161	0.042	13.972	0.006	0.006	0.000	0.000	0.000	0.000
66	A	36	HIS	0	-0.196	0.009	11.209	0.086	0.086	0.000	0.000	0.000	0.000
67	A	37	GLN	0	0.026	-0.128	14.983	0.063	0.063	0.000	0.000	0.000	0.000
68	A	37	GLN	0	-0.111	0.088	13.059	-0.067	-0.067	0.000	0.000	0.000	0.000
69	A	38	PRO	0	0.028	-0.099	16.704	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	39	GLN	0	0.106	0.027	19.974	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	39	GLN	0	-0.101	0.064	20.549	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	40	ALA	0	0.119	-0.075	18.677	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	40	ALA	0	-0.080	0.103	17.879	0.008	0.008	0.000	0.000	0.000	0.000
74	A	41	ASP	0	0.057	-0.110	20.021	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	41	ASP	-1	-1.026	-0.861	22.374	0.212	0.212	0.000	0.000	0.000	0.000
76	A	42	THR	0	-0.018	-0.096	20.667	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	42	THR	0	-0.051	0.044	20.048	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	43	TRP	0	0.093	-0.109	19.204	0.036	0.036	0.000	0.000	0.000	0.000
79	A	43	TRP	0	-0.073	0.106	20.838	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	44	LEU	0	0.018	-0.108	16.357	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	44	LEU	0	-0.091	0.099	14.906	0.005	0.005	0.000	0.000	0.000	0.000
82	A	45	PHE	0	0.077	-0.114	16.934	0.051	0.051	0.000	0.000	0.000	0.000
83	A	45	PHE	0	-0.028	0.126	19.001	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	46	ASP	0	0.110	-0.038	14.692	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	46	ASP	-1	-0.754	-0.723	13.911	0.271	0.271	0.000	0.000	0.000	0.000
86	A	47	ASP	0	0.092	-0.116	15.925	0.003	0.003	0.000	0.000	0.000	0.000
87	A	47	ASP	-1	-0.977	-0.854	16.933	0.002	0.002	0.000	0.000	0.000	0.000
88	A	48	SER	0	-0.014	-0.114	17.062	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	48	SER	0	-0.063	0.030	16.820	0.009	0.009	0.000	0.000	0.000	0.000
90	A	49	ALA	0	0.114	-0.106	18.804	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	49	ALA	0	-0.034	0.130	19.687	0.003	0.003	0.000	0.000	0.000	0.000
92	A	50	VAL	0	0.023	-0.107	20.726	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	50	VAL	0	-0.055	0.105	21.241	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	51	THR	0	0.013	-0.088	21.887	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	51	THR	0	-0.061	0.061	21.342	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	52	ILE	0	0.019	-0.109	23.037	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	52	ILE	0	-0.068	0.117	21.556	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	53	VAL	0	0.094	-0.106	24.851	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	53	VAL	0	-0.039	0.131	25.022	0.000	0.000	0.000	0.000	0.000	0.000
100	A	54	HIS	0	0.109	-0.077	26.501	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	54	HIS	0	-0.132	0.046	26.279	0.002	0.002	0.000	0.000	0.000	0.000
102	A	55	ARG	0	0.065	-0.106	27.714	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	55	ARG	1	0.801	1.012	28.000	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	56	ALA	0	0.064	-0.096	29.162	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	56	ALA	0	-0.033	0.119	29.552	0.002	0.002	0.000	0.000	0.000	0.000
106	A	57	VAL	0	0.097	-0.104	30.865	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	57	VAL	0	-0.085	0.110	31.009	0.000	0.000	0.000	0.000	0.000	0.000
108	A	58	ARG	0	0.052	-0.097	32.402	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	58	ARG	1	0.822	1.040	28.776	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	59	LEU	0	0.122	-0.050	33.757	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	59	LEU	0	-0.092	0.088	34.257	0.001	0.001	0.000	0.000	0.000	0.000
112	A	60	ARG	0	0.109	-0.110	35.119	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	60	ARG	1	0.876	1.092	35.512	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	61	ASN	0	0.072	-0.046	36.897	0.000	0.000	0.000	0.000	0.000	0.000
115	A	61	ASN	0	-0.149	0.015	36.421	0.002	0.002	0.000	0.000	0.000	0.000
116	A	62	GLU	0	0.085	-0.081	38.321	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	62	GLU	-1	-1.073	-0.890	37.994	0.019	0.019	0.000	0.000	0.000	0.000
118	A	63	LEU	0	-0.035	-0.133	39.493	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	63	LEU	0	-0.089	0.058	38.777	0.000	0.000	0.000	0.000	0.000	0.000
120	A	64	GLU	0	0.079	-0.085	40.546	0.001	0.001	0.000	0.000	0.000	0.000
121	A	64	GLU	-1	-1.057	-0.865	41.906	0.032	0.032	0.000	0.000	0.000	0.000
122	A	65	LEU	0	0.078	-0.120	39.340	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	65	LEU	0	-0.100	0.074	38.323	0.001	0.001	0.000	0.000	0.000	0.000
124	A	66	ASP	0	0.080	-0.089	38.294	0.000	0.000	0.000	0.000	0.000	0.000
125	A	66	ASP	-1	-0.921	-0.838	38.735	0.058	0.058	0.000	0.000	0.000	0.000
126	A	67	TRP	0	0.078	-0.115	33.840	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	67	TRP	0	-0.120	0.073	32.696	0.001	0.001	0.000	0.000	0.000	0.000
128	A	68	PRO	0	0.044	-0.080	34.021	0.003	0.003	0.000	0.000	0.000	0.000
129	A	69	GLY	0	0.005	-0.003	35.458	0.001	0.001	0.000	0.000	0.000	0.000
130	A	70	ILE	0	0.038	-0.024	34.411	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	70	ILE	0	-0.076	0.119	32.367	0.000	0.000	0.000	0.000	0.000	0.000
132	A	71	ALA	0	0.143	-0.106	31.408	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	71	ALA	0	-0.033	0.141	31.095	0.002	0.002	0.000	0.000	0.000	0.000
134	A	72	VAL	0	0.002	-0.108	32.155	0.003	0.003	0.000	0.000	0.000	0.000
135	A	72	VAL	0	-0.051	0.094	35.134	0.000	0.000	0.000	0.000	0.000	0.000
136	A	73	ALA	0	0.081	-0.107	34.689	0.000	0.000	0.000	0.000	0.000	0.000
137	A	73	ALA	0	-0.010	0.120	36.004	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	74	LEU	0	0.030	-0.134	31.381	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	74	LEU	0	-0.065	0.121	29.817	0.000	0.000	0.000	0.000	0.000	0.000
140	A	75	THR	0	0.042	-0.072	30.896	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	75	THR	0	-0.038	0.085	30.736	0.004	0.004	0.000	0.000	0.000	0.000
142	A	76	LEU	0	0.050	-0.116	31.856	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	76	LEU	0	-0.070	0.111	35.856	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	77	LEU	0	0.058	-0.122	34.611	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	77	LEU	0	-0.070	0.112	33.946	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	78	ASP	0	0.097	-0.142	30.478	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	78	ASP	-1	-0.942	-0.785	28.669	0.061	0.061	0.000	0.000	0.000	0.000
148	A	79	GLU	0	0.045	-0.106	31.711	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	79	GLU	-1	-0.856	-0.735	33.827	0.047	0.047	0.000	0.000	0.000	0.000
150	A	80	ASN	0	0.080	-0.115	34.006	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	80	ASN	0	-0.088	0.088	36.610	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	81	ALA	0	0.113	-0.074	33.113	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	81	ALA	0	-0.053	0.097	32.323	0.000	0.000	0.000	0.000	0.000	0.000
154	A	82	ARG	0	0.025	-0.149	32.687	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	82	ARG	1	0.747	0.992	31.581	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	83	LEU	0	0.044	-0.131	33.341	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	83	LEU	0	-0.050	0.147	36.783	0.000	0.000	0.000	0.000	0.000	0.000
158	A	84	THR	0	0.058	-0.093	36.909	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	84	THR	0	-0.064	0.081	36.734	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	85	ARG	0	0.041	-0.124	33.714	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	85	ARG	1	0.885	1.078	29.906	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	86	GLU	0	0.074	-0.111	35.245	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	86	GLU	-1	-0.998	-0.830	35.705	0.020	0.020	0.000	0.000	0.000	0.000
164	A	87	ASN	0	0.099	-0.084	36.763	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	87	ASN	0	-0.060	0.104	40.275	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	88	ARG	0	0.025	-0.135	38.606	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	88	ARG	1	0.801	1.052	37.779	0.002	0.002	0.000	0.000	0.000	0.000
168	A	89	LEU	0	0.140	-0.093	36.930	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	89	LEU	0	-0.107	0.101	33.905	0.000	0.000	0.000	0.000	0.000	0.000
170	A	90	LEU	0	0.030	-0.132	38.144	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	90	LEU	0	-0.045	0.127	39.760	0.000	0.000	0.000	0.000	0.000	0.000
172	A	91	GLN	0	0.132	-0.082	41.258	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	91	GLN	0	-0.066	0.113	42.795	0.002	0.002	0.000	0.000	0.000	0.000
174	A	92	GLN	0	0.046	-0.154	40.551	0.000	0.000	0.000	0.000	0.000	0.000
175	A	92	GLN	0	-0.083	0.117	37.396	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	93	ARG	0	0.045	-0.086	41.576	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	93	ARG	1	0.868	1.053	35.762	0.008	0.008	0.000	0.000	0.000	0.000
178	A	94	LEU	0	0.070	-0.095	42.586	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	94	LEU	0	-0.062	0.118	45.697	0.000	0.000	0.000	0.000	0.000	0.000
180	A	95	ALA	0	0.114	-0.080	45.431	0.000	0.000	0.000	0.000	0.000	0.000
181	A	95	ALA	0	-0.058	0.089	44.903	0.000	0.000	0.000	0.000	0.000	0.000
182	A	96	ARG	0	0.102	-0.083	43.872	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	96	ARG	1	0.829	1.051	38.834	0.022	0.022	0.000	0.000	0.000	0.000
184	A	97	PHE	0	0.053	-0.090	45.235	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	97	PHE	0	-0.104	0.075	47.103	0.000	0.000	0.000	0.000	0.000	0.000
186	A	98	LEU	0	0.064	-0.102	47.758	0.000	0.000	0.000	0.000	0.000	0.000
187	A	98	LEU	0	-0.081	0.096	49.933	0.000	0.000	0.000	0.000	0.000	0.000
188	A	99	ALA	0	0.067	-0.095	48.785	0.001	0.001	0.000	0.000	0.000	0.000
189	A	99	ALA	0	-0.088	0.095	47.802	0.000	0.000	0.000	0.000	0.000	0.000
190	A	100	HIS	0	-0.127	-0.131	48.801	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	100	HIS	0	0.017	0.004	45.085	-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:2:ALA)