FMO DATABASE

FMODB ID: 4LM2N

Calculation Name: 3N3E-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N3E

Chain ID: A

ChEMBL ID:

UniProt ID: Q8UUZ6

Base Structure: X-ray

Registration Date: 2025-07-11

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-777422.750084
FMO2-HF: Nuclear repulsion	735596.22054
FMO2-HF: Total energy	-41826.529545
FMO2-MP2: Total energy	-41948.698727

3D Structure

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:61:GLY)

Summations of interaction energy for fragment #1(A:61: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.
-0.89	1.135	-0.007	-0.933	-1.086	-0.001

Interaction energy analysis for fragmet #1(A:61:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.020

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	62	VAL	0	-0.132	0.112	4.277	0.172	0.429	0.000	-0.115	-0.142	0.000
4	A	63	SER	0	0.157	-0.016	3.573	-1.054	0.589	-0.005	-0.810	-0.828	-0.001
5	A	63	SER	0	-0.072	0.060	5.697	-0.078	-0.078	0.000	0.000	0.000	0.000
6	A	64	GLU	0	0.054	-0.150	5.073	2.043	2.168	-0.002	-0.008	-0.116	0.000
7	A	64	GLU	-1	-0.930	-0.775	4.983	-0.371	-0.371	0.000	0.000	0.000	0.000
8	A	65	VAL	0	0.048	-0.108	6.522	-0.375	-0.375	0.000	0.000	0.000	0.000
9	A	65	VAL	0	-0.079	0.108	10.066	0.012	0.012	0.000	0.000	0.000	0.000
10	A	66	ARG	0	0.031	-0.120	10.200	0.118	0.118	0.000	0.000	0.000	0.000
11	A	66	ARG	1	0.830	1.057	8.332	0.296	0.296	0.000	0.000	0.000	0.000
12	A	67	SER	0	0.103	-0.062	12.455	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	67	SER	0	-0.045	0.072	16.010	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	68	ASP	0	0.021	-0.075	16.151	0.023	0.023	0.000	0.000	0.000	0.000
15	A	68	ASP	-1	-0.811	-0.755	18.150	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	69	ARG	0	0.099	-0.083	19.112	0.010	0.010	0.000	0.000	0.000	0.000
17	A	69	ARG	1	0.820	1.025	23.368	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	70	GLU	0	0.069	-0.105	21.805	0.008	0.008	0.000	0.000	0.000	0.000
19	A	70	GLU	-1	-0.932	-0.825	22.005	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	71	LYS	0	0.048	-0.102	19.923	0.001	0.001	0.000	0.000	0.000	0.000
21	A	71	LYS	1	0.778	1.006	17.670	0.048	0.048	0.000	0.000	0.000	0.000
22	A	72	PHE	0	0.119	-0.088	16.710	0.013	0.013	0.000	0.000	0.000	0.000
23	A	72	PHE	0	-0.087	0.082	15.001	0.010	0.010	0.000	0.000	0.000	0.000
24	A	73	THR	0	0.005	-0.084	14.110	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	73	THR	0	-0.028	0.058	12.559	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	74	VAL	0	0.077	-0.094	11.052	0.091	0.091	0.000	0.000	0.000	0.000
27	A	74	VAL	0	-0.082	0.101	10.558	0.014	0.014	0.000	0.000	0.000	0.000
28	A	75	TYR	0	0.063	-0.089	8.688	0.002	0.002	0.000	0.000	0.000	0.000
29	A	75	TYR	0	-0.095	0.091	7.928	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	76	LEU	0	0.155	-0.099	7.566	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	76	LEU	0	-0.140	0.082	7.574	0.079	0.079	0.000	0.000	0.000	0.000
32	A	77	ASP	0	0.069	-0.073	7.119	0.369	0.369	0.000	0.000	0.000	0.000
33	A	77	ASP	-1	-0.943	-0.864	6.475	-1.929	-1.929	0.000	0.000	0.000	0.000
34	A	78	VAL	0	-0.022	-0.141	8.491	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	78	VAL	0	-0.093	0.096	11.400	0.039	0.039	0.000	0.000	0.000	0.000
36	A	79	LYS	0	0.181	-0.071	10.920	0.159	0.159	0.000	0.000	0.000	0.000
37	A	79	LYS	1	0.868	1.073	8.658	0.953	0.953	0.000	0.000	0.000	0.000
38	A	80	HIS	0	0.048	-0.091	12.764	0.036	0.036	0.000	0.000	0.000	0.000
39	A	80	HIS	0	-0.101	0.060	15.637	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	81	PHE	0	0.075	-0.092	15.454	0.057	0.057	0.000	0.000	0.000	0.000
41	A	81	PHE	0	-0.115	0.079	13.857	0.010	0.010	0.000	0.000	0.000	0.000
42	A	82	SER	0	-0.027	-0.102	17.160	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	82	SER	0	-0.007	0.093	21.647	0.012	0.012	0.000	0.000	0.000	0.000
44	A	83	PRO	0	0.002	-0.117	19.972	0.000	0.000	0.000	0.000	0.000	0.000
45	A	84	ASP	0	0.130	-0.005	21.315	0.007	0.007	0.000	0.000	0.000	0.000
46	A	84	ASP	-1	-1.006	-0.835	24.695	-0.124	-0.124	0.000	0.000	0.000	0.000
47	A	85	GLU	0	0.035	-0.120	20.752	0.025	0.025	0.000	0.000	0.000	0.000
48	A	85	GLU	-1	-0.923	-0.783	20.079	-0.208	-0.208	0.000	0.000	0.000	0.000
49	A	86	LEU	0	0.075	-0.121	18.576	0.007	0.007	0.000	0.000	0.000	0.000
50	A	86	LEU	0	-0.106	0.083	15.665	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	87	SER	0	0.123	-0.061	19.440	0.002	0.002	0.000	0.000	0.000	0.000
52	A	87	SER	0	-0.093	0.072	21.152	0.006	0.006	0.000	0.000	0.000	0.000
53	A	88	VAL	0	0.074	-0.129	19.401	0.009	0.009	0.000	0.000	0.000	0.000
54	A	88	VAL	0	-0.090	0.121	17.816	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	89	LYS	0	0.036	-0.129	20.282	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	89	LYS	1	0.919	1.101	22.671	0.006	0.006	0.000	0.000	0.000	0.000
57	A	90	VAL	0	0.045	-0.109	21.112	0.010	0.010	0.000	0.000	0.000	0.000
58	A	90	VAL	0	-0.065	0.117	22.289	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	91	THR	0	0.051	-0.056	22.624	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	91	THR	0	-0.087	0.047	23.318	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	92	ASP	0	0.180	-0.085	23.269	0.014	0.014	0.000	0.000	0.000	0.000
62	A	92	ASP	-1	-1.031	-0.851	25.000	0.086	0.086	0.000	0.000	0.000	0.000
63	A	93	ASP	0	0.041	-0.084	23.721	0.014	0.014	0.000	0.000	0.000	0.000
64	A	93	ASP	-1	-0.871	-0.770	23.903	0.096	0.096	0.000	0.000	0.000	0.000
65	A	94	TYR	0	0.059	-0.124	19.751	0.026	0.026	0.000	0.000	0.000	0.000
66	A	94	TYR	0	-0.078	0.081	17.778	0.032	0.032	0.000	0.000	0.000	0.000
67	A	95	VAL	0	0.113	-0.096	18.170	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	95	VAL	0	-0.077	0.113	17.152	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	96	GLU	0	0.072	-0.147	17.045	0.037	0.037	0.000	0.000	0.000	0.000
70	A	96	GLU	-1	-0.985	-0.818	19.469	0.071	0.071	0.000	0.000	0.000	0.000
71	A	97	ILE	0	0.087	-0.097	15.344	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	97	ILE	0	-0.098	0.089	13.370	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	98	GLN	0	0.031	-0.126	15.903	0.022	0.022	0.000	0.000	0.000	0.000
74	A	98	GLN	0	-0.070	0.115	18.777	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	99	GLY	0	0.057	-0.074	16.487	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	100	LYS	0	0.131	-0.021	17.421	0.017	0.017	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.836	1.088	20.246	0.082	0.082	0.000	0.000	0.000	0.000
78	A	101	HIS	0	0.075	-0.100	18.414	0.006	0.006	0.000	0.000	0.000	0.000
79	A	101	HIS	1	0.689	0.976	17.495	0.233	0.233	0.000	0.000	0.000	0.000
80	A	102	GLY	0	-0.045	-0.114	19.345	0.007	0.007	0.000	0.000	0.000	0.000
81	A	103	GLU	0	0.030	-0.030	21.594	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	103	GLU	-1	-0.920	-0.796	18.975	-0.271	-0.271	0.000	0.000	0.000	0.000
83	A	104	ARG	0	0.147	-0.090	22.572	0.009	0.009	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.915	1.077	25.857	0.099	0.099	0.000	0.000	0.000	0.000
85	A	105	GLN	0	0.023	-0.088	23.189	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	105	GLN	0	-0.118	0.059	20.073	0.000	0.000	0.000	0.000	0.000	0.000
87	A	106	ASP	0	0.086	-0.096	24.069	0.007	0.007	0.000	0.000	0.000	0.000
88	A	106	ASP	-1	-0.951	-0.852	25.316	-0.107	-0.107	0.000	0.000	0.000	0.000
89	A	107	ASP	0	-0.008	-0.142	26.351	0.002	0.002	0.000	0.000	0.000	0.000
90	A	107	ASP	-1	-0.941	-0.814	28.760	-0.065	-0.065	0.000	0.000	0.000	0.000
91	A	108	HIS	0	-0.023	-0.113	29.639	0.003	0.003	0.000	0.000	0.000	0.000
92	A	108	HIS	0	-0.098	0.083	31.200	0.000	0.000	0.000	0.000	0.000	0.000
93	A	109	GLY	0	0.082	-0.070	25.826	0.007	0.007	0.000	0.000	0.000	0.000
94	A	110	TYR	0	0.079	-0.031	24.275	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	110	TYR	0	-0.108	0.095	23.990	0.000	0.000	0.000	0.000	0.000	0.000
96	A	111	ILE	0	0.076	-0.129	19.794	0.018	0.018	0.000	0.000	0.000	0.000
97	A	111	ILE	0	-0.112	0.128	17.599	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	112	SER	0	0.102	-0.073	20.294	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	112	SER	0	-0.061	0.070	20.864	0.002	0.002	0.000	0.000	0.000	0.000
100	A	113	ARG	0	0.011	-0.117	15.714	0.027	0.027	0.000	0.000	0.000	0.000
101	A	113	ARG	1	0.876	1.066	13.484	0.233	0.233	0.000	0.000	0.000	0.000
102	A	114	GLU	0	0.151	-0.128	16.501	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	114	GLU	-1	-0.963	-0.785	18.245	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	115	PHE	0	-0.003	-0.117	13.482	0.026	0.026	0.000	0.000	0.000	0.000
105	A	115	PHE	0	-0.097	0.084	12.912	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	116	HIS	0	0.121	-0.089	14.911	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	116	HIS	0	-0.104	0.100	17.144	0.010	0.010	0.000	0.000	0.000	0.000
108	A	117	ARG	0	0.047	-0.140	12.763	0.059	0.059	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.865	1.087	6.926	-0.398	-0.398	0.000	0.000	0.000	0.000
110	A	118	ARG	0	0.106	-0.076	13.915	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.897	1.086	16.630	-0.173	-0.173	0.000	0.000	0.000	0.000
112	A	119	TYR	0	-0.026	-0.145	14.424	0.085	0.085	0.000	0.000	0.000	0.000
113	A	119	TYR	0	-0.054	0.079	8.873	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	120	ARG	0	0.185	-0.051	15.134	-0.052	-0.052	0.000	0.000	0.000	0.000
115	A	120	ARG	1	0.800	1.041	16.180	-0.347	-0.347	0.000	0.000	0.000	0.000
116	A	121	LEU	0	0.022	-0.157	17.291	0.036	0.036	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.066	0.141	18.253	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	122	PRO	0	-0.035	-0.110	18.291	0.002	0.002	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.107	0.046	21.370	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.056	0.059	26.132	0.003	0.003	0.000	0.000	0.000	0.000
121	A	124	ASN	0	0.073	-0.042	24.264	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.103	0.046	23.339	0.011	0.011	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.077	-0.075	21.979	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.088	0.072	19.913	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	ASP	0	0.151	-0.084	23.341	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.911	-0.780	25.982	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.125	-0.112	24.089	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	127	GLN	0	-0.084	0.102	23.871	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.013	-0.101	25.122	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	128	SER	0	-0.058	0.060	28.880	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	129	ALA	0	0.071	-0.114	25.927	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	129	ALA	0	-0.072	0.110	25.636	0.000	0.000	0.000	0.000	0.000	0.000
133	A	130	ILE	0	0.020	-0.126	21.813	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	130	ILE	0	-0.105	0.100	19.745	0.002	0.002	0.000	0.000	0.000	0.000
135	A	131	THR	0	-0.035	-0.108	20.854	0.003	0.003	0.000	0.000	0.000	0.000
136	A	131	THR	0	-0.017	0.085	21.060	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	132	CYS	0	0.157	-0.096	18.155	0.003	0.003	0.000	0.000	0.000	0.000
138	A	132	CYS	0	-0.141	0.110	16.901	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	133	THR	0	0.006	-0.090	17.483	0.021	0.021	0.000	0.000	0.000	0.000
140	A	133	THR	0	-0.027	0.067	17.378	0.001	0.001	0.000	0.000	0.000	0.000
141	A	134	LEU	0	0.188	-0.060	16.152	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	134	LEU	0	-0.128	0.104	15.208	0.010	0.010	0.000	0.000	0.000	0.000
143	A	135	SER	0	0.052	-0.062	15.567	0.069	0.069	0.000	0.000	0.000	0.000
144	A	135	SER	0	-0.019	0.061	14.290	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	136	ALA	0	0.069	-0.108	16.968	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	136	ALA	0	-0.076	0.097	18.973	0.007	0.007	0.000	0.000	0.000	0.000
147	A	137	ASP	0	0.030	-0.131	14.578	0.046	0.046	0.000	0.000	0.000	0.000
148	A	137	ASP	-1	-1.029	-0.846	13.756	-0.576	-0.576	0.000	0.000	0.000	0.000
149	A	138	GLY	0	0.008	-0.106	13.117	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	139	LEU	0	0.158	-0.003	11.057	-0.106	-0.106	0.000	0.000	0.000	0.000
151	A	139	LEU	0	-0.147	0.103	8.987	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	140	LEU	0	0.122	-0.093	11.588	0.117	0.117	0.000	0.000	0.000	0.000
153	A	140	LEU	0	-0.118	0.099	12.521	0.017	0.017	0.000	0.000	0.000	0.000
154	A	141	THR	0	0.011	-0.127	11.822	-0.069	-0.069	0.000	0.000	0.000	0.000
155	A	141	THR	0	-0.032	0.092	13.725	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	142	LEU	0	0.003	-0.119	13.821	0.018	0.018	0.000	0.000	0.000	0.000
157	A	142	LEU	0	-0.044	0.125	14.295	0.010	0.010	0.000	0.000	0.000	0.000
158	A	143	CYS	0	0.116	-0.114	15.362	0.017	0.017	0.000	0.000	0.000	0.000
159	A	143	CYS	0	-0.135	0.106	18.040	0.003	0.003	0.000	0.000	0.000	0.000
160	A	144	GLY	0	0.052	-0.084	18.036	0.003	0.003	0.000	0.000	0.000	0.000
161	A	145	PRO	0	0.022	0.007	20.176	0.015	0.015	0.000	0.000	0.000	0.000
162	A	146	LYS	0	0.128	0.022	22.998	0.007	0.007	0.000	0.000	0.000	0.000
163	A	146	LYS	1	0.721	0.989	19.318	-0.100	-0.100	0.000	0.000	0.000	0.000
164	A	147	THR	0	-0.061	-0.108	24.279	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	147	THR	0	0.018	0.105	27.321	0.002	0.002	0.000	0.000	0.000	0.000
166	A	148	SER	0	0.022	-0.087	28.019	0.010	0.010	0.000	0.000	0.000	0.000
167	A	148	SER	0	-0.040	0.069	30.149	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	149	GLY	0	-0.019	-0.107	30.786	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	150	ILE	0	0.047	0.001	33.648	0.006	0.006	0.000	0.000	0.000	0.000
170	A	150	ILE	0	-0.075	0.093	37.201	0.000	0.000	0.000	0.000	0.000	0.000
171	A	151	ASP	0	0.112	-0.114	34.102	0.005	0.005	0.000	0.000	0.000	0.000
172	A	151	ASP	-1	-0.989	-0.841	33.765	0.013	0.013	0.000	0.000	0.000	0.000
173	A	152	ALA	0	0.107	-0.091	30.324	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	152	ALA	0	-0.075	0.105	29.878	0.002	0.002	0.000	0.000	0.000	0.000
175	A	153	GLY	0	-0.017	-0.101	28.935	0.001	0.001	0.000	0.000	0.000	0.000
176	A	154	ARG	0	0.087	-0.019	28.274	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	154	ARG	1	0.700	0.971	28.088	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	155	GLY	0	-0.016	-0.121	28.153	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	156	ASP	0	0.176	-0.007	26.969	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	156	ASP	-1	-0.976	-0.804	27.506	0.052	0.052	0.000	0.000	0.000	0.000
181	A	157	ARG	0	-0.031	-0.128	26.490	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	157	ARG	1	0.800	1.036	24.579	0.024	0.024	0.000	0.000	0.000	0.000
183	A	158	THR	0	0.035	-0.093	25.251	0.006	0.006	0.000	0.000	0.000	0.000
184	A	158	THR	0	-0.013	0.087	25.122	0.000	0.000	0.000	0.000	0.000	0.000
185	A	159	ILE	0	0.011	-0.129	22.638	0.002	0.002	0.000	0.000	0.000	0.000
186	A	159	ILE	0	-0.098	0.101	21.018	0.000	0.000	0.000	0.000	0.000	0.000
187	A	160	PRO	0	-0.015	-0.102	23.070	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	161	VAL	0	0.105	-0.023	20.983	0.001	0.001	0.000	0.000	0.000	0.000
189	A	161	VAL	0	-0.060	0.139	19.255	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	162	THR	0	0.032	-0.100	21.470	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	162	THR	0	-0.048	0.085	22.473	0.008	0.008	0.000	0.000	0.000	0.000
192	A	163	ARG	0	0.114	-0.099	20.665	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	163	ARG	1	0.769	1.041	19.750	0.284	0.284	0.000	0.000	0.000	0.000
194	A	164	GLU	0	0.076	-0.080	20.349	0.032	0.032	0.000	0.000	0.000	0.000
195	A	164	GLU	-1	-0.930	-0.802	17.381	-0.353	-0.353	0.000	0.000	0.000	0.000
196	A	165	ASP	0	-0.006	-0.157	21.819	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	165	ASP	-1	-0.966	-0.815	25.565	-0.185	-0.185	0.000	0.000	0.000	0.000
198	A	166	LYS	0	0.016	-0.087	18.789	0.001	0.001	0.000	0.000	0.000	0.000
199	A	166	LYS	1	0.915	0.936	18.631	0.313	0.313	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:61:GLY)