FMO DATABASE

FMODB ID: QN2VY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-653510.267943
FMO2-HF: Nuclear repulsion	614541.171107
FMO2-HF: Total energy	-38969.096836
FMO2-MP2: Total energy	-39083.551345

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.
2.022	3.482	-0.009	-0.639	-0.812	0.001

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 : 0.183 / 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	A	3	THR	0	-0.041	0.076	4.212	0.756	1.069	-0.001	-0.102	-0.210	0.000
5	A	4	VAL	0	0.122	-0.107	3.885	0.487	1.534	-0.008	-0.512	-0.527	0.001
6	A	4	VAL	0	-0.072	0.106	4.069	-0.084	0.016	0.000	-0.025	-0.075	0.000
7	A	5	THR	0	-0.017	-0.101	5.685	-0.152	-0.152	0.000	0.000	0.000	0.000
8	A	5	THR	0	0.001	0.098	7.763	0.004	0.004	0.000	0.000	0.000	0.000
9	A	6	VAL	0	0.061	-0.103	9.015	0.088	0.088	0.000	0.000	0.000	0.000
10	A	6	VAL	0	-0.078	0.097	11.821	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	7	THR	0	-0.017	-0.091	12.071	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	7	THR	0	-0.046	0.076	11.831	0.006	0.006	0.000	0.000	0.000	0.000
13	A	8	PHE	0	0.077	-0.089	14.095	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	8	PHE	0	-0.083	0.086	16.967	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	9	THR	0	0.079	-0.038	17.661	0.022	0.022	0.000	0.000	0.000	0.000
16	A	9	THR	0	-0.027	0.043	20.500	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	10	ILE	0	0.150	-0.067	20.736	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	10	ILE	0	-0.031	0.131	23.660	0.002	0.002	0.000	0.000	0.000	0.000
19	A	11	THR	0	0.064	-0.077	23.551	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	11	THR	0	-0.084	0.026	25.052	0.002	0.002	0.000	0.000	0.000	0.000
21	A	12	GLU	0	0.098	-0.072	22.126	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	12	GLU	-1	-0.919	-0.798	20.586	0.033	0.033	0.000	0.000	0.000	0.000
23	A	13	LEU	0	0.113	-0.098	22.744	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	13	LEU	0	-0.109	0.098	21.776	0.003	0.003	0.000	0.000	0.000	0.000
25	A	14	CYS	0	0.102	-0.084	23.437	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	14	CYS	0	-0.179	0.074	27.596	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	15	LEU	0	0.101	-0.097	26.630	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	15	LEU	0	-0.128	0.089	25.775	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	16	ARG	0	-0.003	-0.119	24.256	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	16	ARG	1	0.734	0.959	19.036	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	17	THR	0	-0.085	-0.154	25.761	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	17	THR	0	-0.042	0.055	25.341	0.002	0.002	0.000	0.000	0.000	0.000
33	A	18	GLY	0	0.020	-0.074	28.065	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	19	VAL	0	0.084	0.001	29.945	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	19	VAL	0	-0.113	0.118	29.206	0.001	0.001	0.000	0.000	0.000	0.000
36	A	20	SER	0	0.102	-0.064	29.741	0.004	0.004	0.000	0.000	0.000	0.000
37	A	20	SER	0	-0.063	0.041	33.225	0.001	0.001	0.000	0.000	0.000	0.000
38	A	21	GLU	0	0.104	-0.115	28.590	0.004	0.004	0.000	0.000	0.000	0.000
39	A	21	GLU	-1	-0.874	-0.789	27.832	0.084	0.084	0.000	0.000	0.000	0.000
40	A	22	GLU	0	0.083	-0.093	29.433	0.011	0.011	0.000	0.000	0.000	0.000
41	A	22	GLU	-1	-1.012	-0.848	33.714	0.063	0.063	0.000	0.000	0.000	0.000
42	A	23	GLU	0	0.081	-0.124	31.715	0.006	0.006	0.000	0.000	0.000	0.000
43	A	23	GLU	-1	-0.818	-0.755	31.927	0.053	0.053	0.000	0.000	0.000	0.000
44	A	24	LEU	0	0.120	-0.082	27.283	0.002	0.002	0.000	0.000	0.000	0.000
45	A	24	LEU	0	-0.104	0.092	25.679	0.002	0.002	0.000	0.000	0.000	0.000
46	A	25	THR	0	0.023	-0.101	27.077	0.012	0.012	0.000	0.000	0.000	0.000
47	A	25	THR	0	-0.092	0.059	28.524	0.003	0.003	0.000	0.000	0.000	0.000
48	A	26	GLU	0	0.096	-0.090	28.615	0.010	0.010	0.000	0.000	0.000	0.000
49	A	26	GLU	-1	-0.960	-0.846	32.138	0.072	0.072	0.000	0.000	0.000	0.000
50	A	27	ILE	0	0.085	-0.084	28.129	0.004	0.004	0.000	0.000	0.000	0.000
51	A	27	ILE	0	-0.125	0.071	26.197	0.000	0.000	0.000	0.000	0.000	0.000
52	A	28	VAL	0	0.019	-0.116	25.004	0.003	0.003	0.000	0.000	0.000	0.000
53	A	28	VAL	0	-0.074	0.089	23.342	0.002	0.002	0.000	0.000	0.000	0.000
54	A	29	GLY	0	-0.036	-0.116	25.802	0.010	0.010	0.000	0.000	0.000	0.000
55	A	30	LEU	0	-0.009	-0.032	28.670	0.003	0.003	0.000	0.000	0.000	0.000
56	A	30	LEU	0	-0.080	0.104	29.423	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	31	GLY	0	-0.003	-0.109	24.961	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	32	MET	0	0.047	-0.003	24.779	0.009	0.009	0.000	0.000	0.000	0.000
59	A	32	MET	0	-0.111	0.096	26.744	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	33	ILE	0	-0.002	-0.097	21.861	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	33	ILE	0	-0.076	0.072	21.395	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	34	GLU	0	0.093	-0.116	19.634	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	34	GLU	-1	-0.974	-0.821	18.813	0.290	0.290	0.000	0.000	0.000	0.000
64	A	35	PRO	0	-0.052	-0.122	18.401	0.008	0.008	0.000	0.000	0.000	0.000
65	A	36	HIS	0	0.123	0.028	13.758	0.007	0.007	0.000	0.000	0.000	0.000
66	A	36	HIS	0	-0.151	0.030	11.597	0.078	0.078	0.000	0.000	0.000	0.000
67	A	37	GLN	0	-0.026	-0.116	14.323	0.077	0.077	0.000	0.000	0.000	0.000
68	A	37	GLN	0	-0.088	0.077	13.108	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	38	PRO	0	0.047	-0.092	16.674	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	39	GLN	0	0.055	0.014	20.080	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	39	GLN	0	-0.054	0.079	19.862	0.017	0.017	0.000	0.000	0.000	0.000
72	A	40	ALA	0	0.116	-0.064	18.904	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	40	ALA	0	-0.072	0.096	18.190	0.007	0.007	0.000	0.000	0.000	0.000
74	A	41	ASP	0	0.008	-0.132	20.326	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	41	ASP	-1	-0.947	-0.838	22.151	0.197	0.197	0.000	0.000	0.000	0.000
76	A	42	THR	0	-0.004	-0.089	20.853	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	42	THR	0	-0.066	0.039	20.235	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	43	TRP	0	0.054	-0.107	19.311	0.030	0.030	0.000	0.000	0.000	0.000
79	A	43	TRP	0	-0.070	0.101	21.073	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	44	LEU	0	0.056	-0.110	16.312	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	44	LEU	0	-0.082	0.099	14.952	0.004	0.004	0.000	0.000	0.000	0.000
82	A	45	PHE	0	0.061	-0.106	16.781	0.047	0.047	0.000	0.000	0.000	0.000
83	A	45	PHE	0	-0.032	0.114	18.659	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	46	ASP	0	0.110	-0.025	14.664	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	46	ASP	-1	-0.795	-0.774	13.893	0.229	0.229	0.000	0.000	0.000	0.000
86	A	47	ASP	0	0.094	-0.106	15.958	0.006	0.006	0.000	0.000	0.000	0.000
87	A	47	ASP	-1	-0.924	-0.810	17.095	0.009	0.009	0.000	0.000	0.000	0.000
88	A	48	SER	0	0.024	-0.108	17.027	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	48	SER	0	-0.046	0.056	16.417	0.010	0.010	0.000	0.000	0.000	0.000
90	A	49	ALA	0	0.113	-0.090	18.602	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	49	ALA	0	-0.030	0.128	19.354	0.003	0.003	0.000	0.000	0.000	0.000
92	A	50	VAL	0	0.072	-0.105	20.488	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	50	VAL	0	-0.105	0.106	20.788	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	51	THR	0	0.020	-0.099	21.642	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	51	THR	0	-0.093	0.041	21.080	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	52	ILE	0	0.037	-0.108	22.767	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	52	ILE	0	-0.073	0.116	21.176	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	53	VAL	0	0.099	-0.096	24.574	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	53	VAL	0	-0.046	0.127	24.768	0.000	0.000	0.000	0.000	0.000	0.000
100	A	54	HIS	0	0.131	-0.073	26.196	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	54	HIS	0	-0.183	0.040	25.388	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	55	ARG	0	0.034	-0.103	27.308	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	55	ARG	1	0.729	0.940	27.424	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	56	ALA	0	0.122	-0.091	28.762	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	56	ALA	0	-0.065	0.108	29.169	0.002	0.002	0.000	0.000	0.000	0.000
106	A	57	VAL	0	0.083	-0.105	30.504	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	57	VAL	0	-0.092	0.101	30.657	0.000	0.000	0.000	0.000	0.000	0.000
108	A	58	ARG	0	0.073	-0.073	32.039	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	58	ARG	1	0.823	1.031	28.195	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	59	LEU	0	0.172	-0.047	33.337	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	59	LEU	0	-0.118	0.086	33.701	0.001	0.001	0.000	0.000	0.000	0.000
112	A	60	ARG	0	0.059	-0.106	34.812	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	60	ARG	1	0.801	1.037	35.181	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	61	ASN	0	0.122	-0.055	36.542	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	61	ASN	0	-0.156	0.018	36.906	0.002	0.002	0.000	0.000	0.000	0.000
116	A	62	GLU	0	0.078	-0.093	37.940	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	62	GLU	-1	-1.078	-0.882	37.156	0.023	0.023	0.000	0.000	0.000	0.000
118	A	63	LEU	0	-0.041	-0.132	39.277	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	63	LEU	0	-0.080	0.067	38.225	0.001	0.001	0.000	0.000	0.000	0.000
120	A	64	GLU	0	0.077	-0.075	40.234	0.001	0.001	0.000	0.000	0.000	0.000
121	A	64	GLU	-1	-1.041	-0.871	40.587	0.031	0.031	0.000	0.000	0.000	0.000
122	A	65	LEU	0	0.061	-0.126	39.206	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	65	LEU	0	-0.095	0.078	38.213	0.001	0.001	0.000	0.000	0.000	0.000
124	A	66	ASP	0	0.075	-0.094	37.919	0.000	0.000	0.000	0.000	0.000	0.000
125	A	66	ASP	-1	-0.892	-0.814	38.059	0.056	0.056	0.000	0.000	0.000	0.000
126	A	67	TRP	0	0.057	-0.116	33.270	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	67	TRP	0	-0.104	0.099	32.264	0.001	0.001	0.000	0.000	0.000	0.000
128	A	68	PRO	0	0.066	-0.093	33.424	0.004	0.004	0.000	0.000	0.000	0.000
129	A	69	GLY	0	0.013	-0.001	35.003	0.002	0.002	0.000	0.000	0.000	0.000
130	A	70	ILE	0	0.053	-0.017	34.118	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	70	ILE	0	-0.102	0.123	32.058	0.001	0.001	0.000	0.000	0.000	0.000
132	A	71	ALA	0	0.141	-0.097	31.031	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	71	ALA	0	-0.027	0.117	30.778	0.002	0.002	0.000	0.000	0.000	0.000
134	A	72	VAL	0	0.049	-0.101	31.862	0.004	0.004	0.000	0.000	0.000	0.000
135	A	72	VAL	0	-0.085	0.098	35.128	0.000	0.000	0.000	0.000	0.000	0.000
136	A	73	ALA	0	0.112	-0.102	34.504	0.000	0.000	0.000	0.000	0.000	0.000
137	A	73	ALA	0	-0.047	0.121	35.691	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	74	LEU	0	0.025	-0.143	30.945	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	74	LEU	0	-0.072	0.108	29.036	0.000	0.000	0.000	0.000	0.000	0.000
140	A	75	THR	0	0.023	-0.094	30.675	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	75	THR	0	-0.053	0.073	30.443	0.004	0.004	0.000	0.000	0.000	0.000
142	A	76	LEU	0	0.044	-0.119	31.634	0.000	0.000	0.000	0.000	0.000	0.000
143	A	76	LEU	0	-0.078	0.113	35.970	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	77	LEU	0	0.064	-0.126	34.358	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	77	LEU	0	-0.068	0.130	33.547	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	78	ASP	0	0.102	-0.104	30.126	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	78	ASP	-1	-0.902	-0.750	28.613	0.062	0.062	0.000	0.000	0.000	0.000
148	A	79	GLU	0	0.077	-0.105	31.494	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	79	GLU	-1	-0.845	-0.757	33.438	0.052	0.052	0.000	0.000	0.000	0.000
150	A	80	ASN	0	0.080	-0.094	33.707	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	80	ASN	0	-0.091	0.089	36.482	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	81	ALA	0	0.158	-0.091	33.060	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	81	ALA	0	-0.084	0.117	32.296	0.000	0.000	0.000	0.000	0.000	0.000
154	A	82	ARG	0	-0.003	-0.154	32.640	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	82	ARG	1	0.695	0.947	31.201	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	83	LEU	0	0.083	-0.127	33.273	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	83	LEU	0	-0.069	0.137	36.760	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	84	THR	0	0.039	-0.093	36.759	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	84	THR	0	-0.080	0.066	36.307	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	85	ARG	0	0.043	-0.111	33.493	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	85	ARG	1	0.865	1.076	30.191	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	86	GLU	0	0.086	-0.107	35.022	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	86	GLU	-1	-0.938	-0.777	35.468	0.033	0.033	0.000	0.000	0.000	0.000
164	A	87	ASN	0	0.105	-0.092	36.520	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	87	ASN	0	-0.069	0.104	40.095	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	88	ARG	0	0.023	-0.122	38.169	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	88	ARG	1	0.827	1.052	37.359	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	89	LEU	0	0.149	-0.083	36.671	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	89	LEU	0	-0.091	0.097	33.244	0.000	0.000	0.000	0.000	0.000	0.000
170	A	90	LEU	0	0.024	-0.123	37.908	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	90	LEU	0	-0.061	0.113	39.735	0.000	0.000	0.000	0.000	0.000	0.000
172	A	91	GLN	0	0.147	-0.085	41.130	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	91	GLN	0	-0.105	0.097	42.396	0.001	0.001	0.000	0.000	0.000	0.000
174	A	92	GLN	0	0.077	-0.120	40.151	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	92	GLN	0	-0.080	0.105	37.014	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	93	ARG	0	0.042	-0.084	41.205	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	93	ARG	1	0.864	1.053	35.608	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	94	LEU	0	0.064	-0.106	42.252	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	94	LEU	0	-0.074	0.109	45.139	0.000	0.000	0.000	0.000	0.000	0.000
180	A	95	ALA	0	0.148	-0.079	45.125	0.000	0.000	0.000	0.000	0.000	0.000
181	A	95	ALA	0	-0.085	0.096	44.566	0.000	0.000	0.000	0.000	0.000	0.000
182	A	96	ARG	0	0.113	-0.076	43.638	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	96	ARG	1	0.818	1.049	39.370	0.013	0.013	0.000	0.000	0.000	0.000
184	A	97	PHE	0	0.052	-0.078	45.048	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	97	PHE	0	-0.113	0.064	46.629	0.000	0.000	0.000	0.000	0.000	0.000
186	A	98	LEU	0	0.042	-0.108	47.474	0.000	0.000	0.000	0.000	0.000	0.000
187	A	98	LEU	0	-0.078	0.091	49.680	0.000	0.000	0.000	0.000	0.000	0.000
188	A	99	ALA	0	0.101	-0.078	48.480	0.000	0.000	0.000	0.000	0.000	0.000
189	A	99	ALA	0	-0.083	0.104	47.472	0.000	0.000	0.000	0.000	0.000	0.000
190	A	100	HIS	0	-0.102	-0.129	48.538	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	100	HIS	0	-0.002	-0.017	44.824	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:2:ALA)