FMO DATABASE

FMODB ID: 8NVRY

Calculation Name: 3UEB-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3UEB

Chain ID: A

ChEMBL ID:

UniProt ID: B6YTZ3

Base Structure: X-ray

Registration Date: 2025-07-09

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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-780276.172089
FMO2-HF: Nuclear repulsion	739359.92467
FMO2-HF: Total energy	-40916.24742
FMO2-MP2: Total energy	-41037.393732

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
-0.887	1.347	-0.014	-0.944	-1.275	-0.001

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.018

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].
3	A	5	SER	0	-0.031	0.075	4.426	0.248	0.502	-0.001	-0.093	-0.160	0.000
4	A	6	SER	0	0.023	-0.108	3.578	-1.891	-0.045	-0.012	-0.835	-0.999	-0.001
5	A	6	SER	0	-0.023	0.083	6.158	0.540	0.540	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.047	-0.052	4.489	0.127	0.261	-0.001	-0.016	-0.116	0.000
7	A	8	LYS	0	0.142	-0.006	6.992	0.003	0.003	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.716	1.031	9.856	-0.262	-0.262	0.000	0.000	0.000	0.000
9	A	9	ARG	0	0.052	-0.142	10.428	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.796	1.037	12.265	0.043	0.043	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.056	-0.115	13.336	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.041	0.118	15.695	0.009	0.009	0.000	0.000	0.000	0.000
13	A	11	ILE	0	0.015	-0.097	16.978	0.002	0.002	0.000	0.000	0.000	0.000
14	A	11	ILE	0	-0.096	0.108	17.665	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	12	HIS	0	0.168	-0.091	19.813	0.002	0.002	0.000	0.000	0.000	0.000
16	A	12	HIS	0	-0.126	0.095	22.278	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	13	ILE	0	0.025	-0.129	23.459	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	13	ILE	0	-0.066	0.113	23.358	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	14	GLY	0	-0.002	-0.082	26.267	0.004	0.004	0.000	0.000	0.000	0.000
20	A	15	LEU	0	-0.041	-0.053	29.982	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	15	LEU	0	-0.042	0.123	29.177	0.000	0.000	0.000	0.000	0.000	0.000
22	A	16	PRO	0	0.067	-0.108	32.481	0.000	0.000	0.000	0.000	0.000	0.000
23	A	17	GLU	0	0.081	-0.021	35.979	0.002	0.002	0.000	0.000	0.000	0.000
24	A	17	GLU	-1	-1.030	-0.850	36.798	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	18	LEU	0	0.013	-0.120	35.556	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	18	LEU	0	-0.045	0.118	33.026	0.000	0.000	0.000	0.000	0.000	0.000
27	A	19	SER	0	0.077	-0.026	36.957	0.003	0.003	0.000	0.000	0.000	0.000
28	A	19	SER	0	0.010	0.058	39.234	0.000	0.000	0.000	0.000	0.000	0.000
29	A	20	GLU	0	0.117	-0.105	35.843	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	20	GLU	-1	-0.997	-0.857	36.261	0.021	0.021	0.000	0.000	0.000	0.000
31	A	21	GLU	0	0.083	-0.125	35.238	0.002	0.002	0.000	0.000	0.000	0.000
32	A	21	GLU	-1	-1.057	-0.856	37.863	0.002	0.002	0.000	0.000	0.000	0.000
33	A	22	GLN	0	0.102	-0.085	35.286	0.000	0.000	0.000	0.000	0.000	0.000
34	A	22	GLN	0	-0.028	0.108	35.736	0.001	0.001	0.000	0.000	0.000	0.000
35	A	23	LEU	0	0.106	-0.102	32.295	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	23	LEU	0	-0.118	0.110	31.169	0.000	0.000	0.000	0.000	0.000	0.000
37	A	24	ILE	0	0.027	-0.105	30.708	0.000	0.000	0.000	0.000	0.000	0.000
38	A	24	ILE	0	-0.088	0.091	31.839	0.001	0.001	0.000	0.000	0.000	0.000
39	A	25	GLU	0	0.180	-0.080	30.471	0.000	0.000	0.000	0.000	0.000	0.000
40	A	25	GLU	-1	-1.014	-0.845	32.758	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	26	ILE	0	0.004	-0.129	29.801	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	26	ILE	0	-0.060	0.113	28.255	0.000	0.000	0.000	0.000	0.000	0.000
43	A	27	GLY	0	-0.015	-0.121	26.651	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	28	GLU	0	0.061	-0.064	25.682	0.000	0.000	0.000	0.000	0.000	0.000
45	A	28	GLU	-1	-0.956	-0.809	28.806	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	29	LEU	0	0.145	-0.074	26.188	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	29	LEU	0	-0.101	0.096	27.385	0.000	0.000	0.000	0.000	0.000	0.000
48	A	30	ALA	0	0.071	-0.091	24.097	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	30	ALA	0	-0.091	0.099	23.291	0.002	0.002	0.000	0.000	0.000	0.000
50	A	31	GLN	0	0.131	-0.110	21.396	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	31	GLN	0	-0.137	0.081	21.650	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	32	GLU	0	0.027	-0.156	21.185	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	32	GLU	-1	-0.965	-0.797	25.031	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	33	THR	0	0.020	-0.069	22.805	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	33	THR	0	-0.071	0.017	21.734	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	34	ILE	0	0.065	-0.093	18.643	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	34	ILE	0	-0.092	0.089	16.582	0.000	0.000	0.000	0.000	0.000	0.000
58	A	35	ILE	0	0.066	-0.115	17.872	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	35	ILE	0	-0.088	0.088	19.565	0.001	0.001	0.000	0.000	0.000	0.000
60	A	36	ASP	0	0.085	-0.124	19.232	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	36	ASP	-1	-1.005	-0.829	22.574	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	37	TYR	0	0.092	-0.090	18.562	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	37	TYR	0	-0.133	0.074	16.048	0.015	0.015	0.000	0.000	0.000	0.000
64	A	38	VAL	0	0.040	-0.095	15.373	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	38	VAL	0	-0.047	0.109	13.981	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	39	PHE	0	-0.004	-0.111	16.139	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	39	PHE	0	-0.092	0.072	18.598	0.001	0.001	0.000	0.000	0.000	0.000
68	A	40	ASP	0	0.113	-0.093	18.641	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	40	ASP	-1	-1.022	-0.861	20.523	-0.121	-0.121	0.000	0.000	0.000	0.000
70	A	41	HIS	0	-0.053	-0.124	16.666	0.007	0.007	0.000	0.000	0.000	0.000
71	A	41	HIS	1	0.714	0.970	16.017	0.211	0.211	0.000	0.000	0.000	0.000
72	A	42	LEU	0	0.071	-0.106	14.565	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	42	LEU	0	-0.029	0.124	11.433	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	43	THR	0	0.076	-0.033	15.722	0.044	0.044	0.000	0.000	0.000	0.000
75	A	43	THR	0	-0.113	0.030	15.849	0.015	0.015	0.000	0.000	0.000	0.000
76	A	44	ARG	0	0.119	-0.076	16.354	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	44	ARG	1	0.881	1.058	19.965	0.102	0.102	0.000	0.000	0.000	0.000
78	A	45	SER	0	0.068	-0.058	16.830	0.011	0.011	0.000	0.000	0.000	0.000
79	A	45	SER	0	-0.070	0.041	16.897	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	46	GLU	0	0.016	-0.143	12.909	0.025	0.025	0.000	0.000	0.000	0.000
81	A	46	GLU	-1	-0.937	-0.830	12.367	-0.460	-0.460	0.000	0.000	0.000	0.000
82	A	47	VAL	0	0.098	-0.110	11.747	-0.114	-0.114	0.000	0.000	0.000	0.000
83	A	47	VAL	0	-0.099	0.127	13.943	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	48	LYS	0	0.136	-0.064	12.028	0.046	0.046	0.000	0.000	0.000	0.000
85	A	48	LYS	1	0.736	1.008	10.056	-0.182	-0.182	0.000	0.000	0.000	0.000
86	A	49	ASP	0	0.057	-0.153	12.335	0.012	0.012	0.000	0.000	0.000	0.000
87	A	49	ASP	-1	-0.941	-0.815	12.508	0.176	0.176	0.000	0.000	0.000	0.000
88	A	50	ILE	0	0.093	-0.080	12.488	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	50	ILE	0	-0.105	0.076	14.496	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	51	GLU	0	0.038	-0.153	14.624	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	51	GLU	-1	-1.000	-0.816	15.315	0.213	0.213	0.000	0.000	0.000	0.000
92	A	52	VAL	0	0.107	-0.128	15.893	0.013	0.013	0.000	0.000	0.000	0.000
93	A	52	VAL	0	-0.100	0.125	16.650	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	53	THR	0	0.024	-0.081	18.409	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	53	THR	0	-0.021	0.064	19.575	0.000	0.000	0.000	0.000	0.000	0.000
96	A	54	MET	0	0.093	-0.083	20.930	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	54	MET	0	-0.031	0.138	24.226	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	55	ARG	0	0.088	-0.103	23.933	0.003	0.003	0.000	0.000	0.000	0.000
99	A	55	ARG	1	0.787	1.038	24.683	-0.071	-0.071	0.000	0.000	0.000	0.000
100	A	56	ILE	0	0.070	-0.106	26.062	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	56	ILE	0	-0.060	0.123	27.717	0.000	0.000	0.000	0.000	0.000	0.000
102	A	57	ASN	0	0.135	-0.090	29.537	0.001	0.001	0.000	0.000	0.000	0.000
103	A	57	ASN	0	-0.211	0.023	30.011	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	58	ARG	0	0.163	-0.048	31.518	0.003	0.003	0.000	0.000	0.000	0.000
105	A	58	ARG	1	0.696	0.964	34.360	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	59	GLU	0	0.031	-0.135	33.828	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	59	GLU	-1	-1.056	-0.861	36.150	0.030	0.030	0.000	0.000	0.000	0.000
108	A	60	GLU	0	0.049	-0.098	32.486	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	60	GLU	-1	-0.997	-0.853	31.885	0.055	0.055	0.000	0.000	0.000	0.000
110	A	61	THR	0	-0.047	-0.101	28.764	0.006	0.006	0.000	0.000	0.000	0.000
111	A	61	THR	0	-0.064	0.010	27.785	0.000	0.000	0.000	0.000	0.000	0.000
112	A	62	LEU	0	0.097	-0.067	28.466	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	62	LEU	0	-0.103	0.076	26.683	0.000	0.000	0.000	0.000	0.000	0.000
114	A	63	ASP	0	0.154	-0.063	29.267	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	63	ASP	-1	-0.876	-0.811	30.357	0.018	0.018	0.000	0.000	0.000	0.000
116	A	64	LEU	0	0.093	-0.095	27.214	0.003	0.003	0.000	0.000	0.000	0.000
117	A	64	LEU	0	-0.110	0.118	25.235	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	65	GLU	0	0.022	-0.121	23.421	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	65	GLU	-1	-0.943	-0.844	22.752	0.079	0.079	0.000	0.000	0.000	0.000
120	A	66	ILE	0	0.085	-0.123	20.834	0.004	0.004	0.000	0.000	0.000	0.000
121	A	66	ILE	0	-0.061	0.117	18.835	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	67	GLU	0	0.089	-0.125	17.278	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	67	GLU	-1	-0.975	-0.821	16.309	0.194	0.194	0.000	0.000	0.000	0.000
124	A	68	VAL	0	0.050	-0.114	14.587	0.001	0.001	0.000	0.000	0.000	0.000
125	A	68	VAL	0	-0.060	0.098	13.222	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	69	TYR	0	0.083	-0.096	11.499	0.022	0.022	0.000	0.000	0.000	0.000
127	A	69	TYR	0	-0.129	0.056	9.532	0.144	0.144	0.000	0.000	0.000	0.000
128	A	70	LEU	0	0.112	-0.092	9.961	0.000	0.000	0.000	0.000	0.000	0.000
129	A	70	LEU	0	-0.122	0.096	9.509	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	71	GLU	0	0.129	-0.104	7.830	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	71	GLU	-1	-0.983	-0.800	7.658	0.588	0.588	0.000	0.000	0.000	0.000
132	A	72	VAL	0	-0.018	-0.118	7.293	0.134	0.134	0.000	0.000	0.000	0.000
133	A	72	VAL	0	-0.046	0.111	6.358	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	73	PRO	0	-0.048	-0.134	7.827	0.068	0.068	0.000	0.000	0.000	0.000
135	A	74	ILE	0	0.152	-0.001	6.313	-0.340	-0.340	0.000	0.000	0.000	0.000
136	A	74	ILE	0	-0.087	0.101	6.471	0.044	0.044	0.000	0.000	0.000	0.000
137	A	75	PHE	0	0.026	-0.076	7.122	-0.231	-0.231	0.000	0.000	0.000	0.000
138	A	75	PHE	0	-0.093	0.064	11.253	0.026	0.026	0.000	0.000	0.000	0.000
139	A	76	VAL	0	-0.029	-0.153	8.674	0.122	0.122	0.000	0.000	0.000	0.000
140	A	76	VAL	0	-0.020	0.143	8.738	0.024	0.024	0.000	0.000	0.000	0.000
141	A	77	LYS	0	0.060	-0.073	6.845	-0.439	-0.439	0.000	0.000	0.000	0.000
142	A	77	LYS	1	0.827	1.030	7.652	0.666	0.666	0.000	0.000	0.000	0.000
143	A	78	VAL	0	0.057	-0.125	6.573	0.328	0.328	0.000	0.000	0.000	0.000
144	A	78	VAL	0	0.007	0.140	8.162	0.024	0.024	0.000	0.000	0.000	0.000
145	A	79	ASP	0	0.130	-0.084	5.880	-0.777	-0.777	0.000	0.000	0.000	0.000
146	A	79	ASP	-1	-1.022	-0.862	7.279	-0.719	-0.719	0.000	0.000	0.000	0.000
147	A	80	VAL	0	0.093	-0.109	5.433	0.453	0.453	0.000	0.000	0.000	0.000
148	A	80	VAL	0	-0.082	0.122	4.942	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	81	ASP	0	0.154	-0.086	6.011	0.257	0.257	0.000	0.000	0.000	0.000
150	A	81	ASP	-1	-0.961	-0.839	5.812	-0.330	-0.330	0.000	0.000	0.000	0.000
151	A	82	LYS	0	0.151	-0.042	7.882	0.147	0.147	0.000	0.000	0.000	0.000
152	A	82	LYS	1	0.775	1.036	9.553	0.435	0.435	0.000	0.000	0.000	0.000
153	A	83	LEU	0	0.070	-0.116	9.720	0.112	0.112	0.000	0.000	0.000	0.000
154	A	83	LEU	0	-0.111	0.095	10.148	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	84	ILE	0	0.085	-0.096	10.320	0.061	0.061	0.000	0.000	0.000	0.000
156	A	84	ILE	0	-0.082	0.096	9.258	0.017	0.017	0.000	0.000	0.000	0.000
157	A	85	ASP	0	0.043	-0.137	11.764	0.064	0.064	0.000	0.000	0.000	0.000
158	A	85	ASP	-1	-0.909	-0.796	11.755	-0.179	-0.179	0.000	0.000	0.000	0.000
159	A	86	GLU	0	0.055	-0.117	13.772	0.045	0.045	0.000	0.000	0.000	0.000
160	A	86	GLU	-1	-0.988	-0.852	14.820	-0.297	-0.297	0.000	0.000	0.000	0.000
161	A	87	ALA	0	0.099	-0.102	15.058	0.026	0.026	0.000	0.000	0.000	0.000
162	A	87	ALA	0	-0.071	0.110	15.366	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	88	VAL	0	0.046	-0.095	16.094	0.020	0.020	0.000	0.000	0.000	0.000
164	A	88	VAL	0	-0.080	0.088	15.540	0.005	0.005	0.000	0.000	0.000	0.000
165	A	89	GLU	0	0.086	-0.109	17.837	0.021	0.021	0.000	0.000	0.000	0.000
166	A	89	GLU	-1	-1.033	-0.864	17.986	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	90	ARG	0	0.064	-0.125	19.599	0.015	0.015	0.000	0.000	0.000	0.000
168	A	90	ARG	1	0.851	1.090	20.373	0.111	0.111	0.000	0.000	0.000	0.000
169	A	91	ALA	0	0.124	-0.099	20.707	0.006	0.006	0.000	0.000	0.000	0.000
170	A	91	ALA	0	-0.063	0.117	20.785	0.002	0.002	0.000	0.000	0.000	0.000
171	A	92	TYR	0	0.076	-0.106	22.148	0.009	0.009	0.000	0.000	0.000	0.000
172	A	92	TYR	0	-0.051	0.096	20.164	0.002	0.002	0.000	0.000	0.000	0.000
173	A	93	GLU	0	0.096	-0.107	24.035	0.009	0.009	0.000	0.000	0.000	0.000
174	A	93	GLU	-1	-0.974	-0.813	24.857	-0.077	-0.077	0.000	0.000	0.000	0.000
175	A	94	ILE	0	0.006	-0.125	25.430	0.005	0.005	0.000	0.000	0.000	0.000
176	A	94	ILE	0	-0.066	0.111	24.342	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	95	VAL	0	0.084	-0.110	26.403	0.003	0.003	0.000	0.000	0.000	0.000
178	A	95	VAL	0	-0.045	0.110	25.764	0.001	0.001	0.000	0.000	0.000	0.000
179	A	96	GLU	0	0.138	-0.089	28.014	0.005	0.005	0.000	0.000	0.000	0.000
180	A	96	GLU	-1	-1.009	-0.860	28.664	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	97	ARG	0	-0.022	-0.143	29.961	0.003	0.003	0.000	0.000	0.000	0.000
182	A	97	ARG	1	0.750	0.997	28.944	0.056	0.056	0.000	0.000	0.000	0.000
183	A	98	LYS	0	0.102	-0.085	31.208	0.001	0.001	0.000	0.000	0.000	0.000
184	A	98	LYS	1	0.808	1.080	31.026	0.023	0.023	0.000	0.000	0.000	0.000
185	A	99	LEU	0	0.071	-0.094	32.253	0.002	0.002	0.000	0.000	0.000	0.000
186	A	99	LEU	0	-0.054	0.102	30.539	0.001	0.001	0.000	0.000	0.000	0.000
187	A	100	ARG	0	0.110	-0.069	34.014	0.003	0.003	0.000	0.000	0.000	0.000
188	A	100	ARG	1	0.807	1.023	31.995	0.029	0.029	0.000	0.000	0.000	0.000
189	A	101	GLU	0	0.116	-0.096	35.704	0.002	0.002	0.000	0.000	0.000	0.000
190	A	101	GLU	-1	-1.012	-0.854	36.127	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	102	ILE	0	0.098	-0.095	36.704	0.001	0.001	0.000	0.000	0.000	0.000
192	A	102	ILE	0	-0.098	0.087	34.987	0.000	0.000	0.000	0.000	0.000	0.000
193	A	103	ALA	0	0.080	-0.100	38.083	0.002	0.002	0.000	0.000	0.000	0.000
194	A	103	ALA	0	-0.100	0.088	38.528	0.000	0.000	0.000	0.000	0.000	0.000
195	A	104	ASN	0	-0.055	-0.143	40.002	0.002	0.002	0.000	0.000	0.000	0.000
196	A	104	ASN	0	-0.155	0.051	39.928	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	105	GLU	0	-0.138	-0.150	41.694	0.001	0.001	0.000	0.000	0.000	0.000
198	A	105	GLU	-1	-0.886	-0.921	40.971	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)