FMO DATABASE

FMODB ID: QN9RY

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	OptHSide
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	-778075.734845
FMO2-HF: Nuclear repulsion	736247.745731
FMO2-HF: Total energy	-41827.989114
FMO2-MP2: Total energy	-41950.196419

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.
-1.443	1.646	-0.006	-1.644	-1.437	0.004

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 : 0.041 / q_NPA : 0.012

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	-0.142	0.103	4.177	0.028	0.415	0.001	-0.191	-0.197	0.000
4	A	63	SER	0	0.085	-0.047	3.382	-0.939	1.538	-0.005	-1.389	-1.083	0.004
5	A	63	SER	0	-0.050	0.038	5.468	0.552	0.552	0.000	0.000	0.000	0.000
6	A	64	GLU	0	0.066	-0.125	4.094	-0.387	-0.200	-0.001	-0.062	-0.123	0.000
7	A	64	GLU	-1	-0.876	-0.733	4.755	-1.704	-1.666	-0.001	-0.002	-0.034	0.000
8	A	65	VAL	0	0.060	-0.104	5.923	0.111	0.111	0.000	0.000	0.000	0.000
9	A	65	VAL	0	-0.080	0.104	8.913	0.036	0.036	0.000	0.000	0.000	0.000
10	A	66	ARG	0	0.046	-0.106	9.528	0.102	0.102	0.000	0.000	0.000	0.000
11	A	66	ARG	1	0.767	0.979	8.304	1.150	1.150	0.000	0.000	0.000	0.000
12	A	67	SER	0	0.119	-0.056	12.053	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	67	SER	0	-0.062	0.062	15.055	0.009	0.009	0.000	0.000	0.000	0.000
14	A	68	ASP	0	0.024	-0.074	15.682	0.034	0.034	0.000	0.000	0.000	0.000
15	A	68	ASP	-1	-0.854	-0.786	17.987	-0.315	-0.315	0.000	0.000	0.000	0.000
16	A	69	ARG	0	0.099	-0.080	18.800	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	69	ARG	1	0.784	0.998	23.097	0.149	0.149	0.000	0.000	0.000	0.000
18	A	70	GLU	0	0.083	-0.094	21.662	0.018	0.018	0.000	0.000	0.000	0.000
19	A	70	GLU	-1	-0.918	-0.826	21.887	-0.196	-0.196	0.000	0.000	0.000	0.000
20	A	71	LYS	0	0.058	-0.079	19.665	0.018	0.018	0.000	0.000	0.000	0.000
21	A	71	LYS	1	0.807	1.005	17.933	0.332	0.332	0.000	0.000	0.000	0.000
22	A	72	PHE	0	0.116	-0.083	16.220	0.004	0.004	0.000	0.000	0.000	0.000
23	A	72	PHE	0	-0.085	0.080	14.307	0.002	0.002	0.000	0.000	0.000	0.000
24	A	73	THR	0	0.016	-0.075	14.033	0.030	0.030	0.000	0.000	0.000	0.000
25	A	73	THR	0	-0.043	0.062	12.775	0.022	0.022	0.000	0.000	0.000	0.000
26	A	74	VAL	0	0.083	-0.092	10.577	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	74	VAL	0	-0.100	0.091	9.945	0.013	0.013	0.000	0.000	0.000	0.000
28	A	75	TYR	0	0.066	-0.088	8.830	0.238	0.238	0.000	0.000	0.000	0.000
29	A	75	TYR	0	-0.069	0.094	7.941	0.064	0.064	0.000	0.000	0.000	0.000
30	A	76	LEU	0	0.136	-0.076	7.354	-0.709	-0.709	0.000	0.000	0.000	0.000
31	A	76	LEU	0	-0.163	0.060	7.510	0.093	0.093	0.000	0.000	0.000	0.000
32	A	77	ASP	0	0.092	-0.061	7.121	0.574	0.574	0.000	0.000	0.000	0.000
33	A	77	ASP	-1	-0.892	-0.815	6.444	-2.287	-2.287	0.000	0.000	0.000	0.000
34	A	78	VAL	0	0.027	-0.111	8.491	-0.062	-0.062	0.000	0.000	0.000	0.000
35	A	78	VAL	0	-0.103	0.084	11.344	0.036	0.036	0.000	0.000	0.000	0.000
36	A	79	LYS	0	0.165	-0.066	10.907	0.200	0.200	0.000	0.000	0.000	0.000
37	A	79	LYS	1	0.778	1.004	7.910	1.468	1.468	0.000	0.000	0.000	0.000
38	A	80	HIS	0	0.039	-0.113	12.777	0.037	0.037	0.000	0.000	0.000	0.000
39	A	80	HIS	0	-0.103	0.037	15.156	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	81	PHE	0	0.061	-0.070	15.449	0.087	0.087	0.000	0.000	0.000	0.000
41	A	81	PHE	0	-0.119	0.075	13.691	0.001	0.001	0.000	0.000	0.000	0.000
42	A	82	SER	0	0.008	-0.090	17.160	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	82	SER	0	-0.051	0.056	21.596	0.018	0.018	0.000	0.000	0.000	0.000
44	A	83	PRO	0	-0.010	-0.132	19.972	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	84	ASP	0	0.107	-0.010	21.315	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	84	ASP	-1	-1.001	-0.837	24.625	-0.267	-0.267	0.000	0.000	0.000	0.000
47	A	85	GLU	0	0.033	-0.096	20.733	0.032	0.032	0.000	0.000	0.000	0.000
48	A	85	GLU	-1	-0.849	-0.748	19.997	-0.356	-0.356	0.000	0.000	0.000	0.000
49	A	86	LEU	0	0.077	-0.116	18.602	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	86	LEU	0	-0.110	0.083	15.584	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	87	SER	0	0.091	-0.066	19.431	0.019	0.019	0.000	0.000	0.000	0.000
52	A	87	SER	0	-0.097	0.071	21.250	0.020	0.020	0.000	0.000	0.000	0.000
53	A	88	VAL	0	0.099	-0.115	19.392	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	88	VAL	0	-0.095	0.110	17.706	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	89	LYS	0	0.061	-0.119	20.236	0.020	0.020	0.000	0.000	0.000	0.000
56	A	89	LYS	1	0.919	1.093	22.619	0.232	0.232	0.000	0.000	0.000	0.000
57	A	90	VAL	0	0.026	-0.114	20.837	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	90	VAL	0	-0.048	0.117	21.710	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	91	THR	0	0.009	-0.063	22.281	0.018	0.018	0.000	0.000	0.000	0.000
60	A	91	THR	0	-0.084	0.021	23.166	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	92	ASP	0	0.189	-0.056	22.986	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	92	ASP	-1	-1.021	-0.852	24.876	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	93	ASP	0	0.005	-0.099	23.026	0.002	0.002	0.000	0.000	0.000	0.000
64	A	93	ASP	-1	-0.882	-0.770	23.008	-0.137	-0.137	0.000	0.000	0.000	0.000
65	A	94	TYR	0	0.070	-0.118	19.164	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	94	TYR	0	-0.059	0.092	17.474	0.017	0.017	0.000	0.000	0.000	0.000
67	A	95	VAL	0	0.115	-0.094	17.616	0.029	0.029	0.000	0.000	0.000	0.000
68	A	95	VAL	0	-0.070	0.112	16.552	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	96	GLU	0	0.078	-0.117	16.778	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	96	GLU	-1	-0.926	-0.797	19.434	-0.208	-0.208	0.000	0.000	0.000	0.000
71	A	97	ILE	0	0.062	-0.100	15.306	0.028	0.028	0.000	0.000	0.000	0.000
72	A	97	ILE	0	-0.074	0.078	13.185	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	98	GLN	0	0.031	-0.106	15.895	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	98	GLN	0	-0.085	0.098	18.804	0.019	0.019	0.000	0.000	0.000	0.000
75	A	99	GLY	0	0.064	-0.072	16.480	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	100	LYS	0	0.120	-0.019	17.415	0.012	0.012	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.816	1.071	20.297	0.201	0.201	0.000	0.000	0.000	0.000
78	A	101	HIS	0	0.074	-0.082	18.440	0.013	0.013	0.000	0.000	0.000	0.000
79	A	101	HIS	1	0.698	0.964	17.486	0.350	0.350	0.000	0.000	0.000	0.000
80	A	102	GLY	0	-0.025	-0.115	19.344	0.012	0.012	0.000	0.000	0.000	0.000
81	A	103	GLU	0	0.036	-0.028	21.470	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	103	GLU	-1	-0.830	-0.744	18.023	-0.339	-0.339	0.000	0.000	0.000	0.000
83	A	104	ARG	0	0.128	-0.070	22.579	0.013	0.013	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.907	1.072	25.966	0.121	0.121	0.000	0.000	0.000	0.000
85	A	105	GLN	0	0.010	-0.092	23.195	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	105	GLN	0	-0.118	0.046	19.954	0.009	0.009	0.000	0.000	0.000	0.000
87	A	106	ASP	0	0.100	-0.092	24.074	0.000	0.000	0.000	0.000	0.000	0.000
88	A	106	ASP	-1	-0.940	-0.838	25.273	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	107	ASP	0	0.005	-0.126	26.355	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	107	ASP	-1	-0.954	-0.825	29.029	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	108	HIS	0	-0.025	-0.129	29.641	0.004	0.004	0.000	0.000	0.000	0.000
92	A	108	HIS	0	-0.104	0.086	31.260	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	109	GLY	0	0.090	-0.075	25.827	0.003	0.003	0.000	0.000	0.000	0.000
94	A	110	TYR	0	0.080	-0.026	24.272	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	110	TYR	0	-0.107	0.094	23.909	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	111	ILE	0	0.070	-0.109	19.830	0.024	0.024	0.000	0.000	0.000	0.000
97	A	111	ILE	0	-0.115	0.115	17.808	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	112	SER	0	0.130	-0.070	20.279	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	112	SER	0	-0.069	0.066	20.630	0.000	0.000	0.000	0.000	0.000	0.000
100	A	113	ARG	0	-0.007	-0.115	15.747	0.046	0.046	0.000	0.000	0.000	0.000
101	A	113	ARG	1	0.798	1.015	13.789	0.298	0.298	0.000	0.000	0.000	0.000
102	A	114	GLU	0	0.144	-0.112	16.504	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	114	GLU	-1	-0.951	-0.797	18.357	-0.187	-0.187	0.000	0.000	0.000	0.000
104	A	115	PHE	0	0.016	-0.107	13.476	0.049	0.049	0.000	0.000	0.000	0.000
105	A	115	PHE	0	-0.095	0.077	12.894	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	116	HIS	0	0.120	-0.078	14.905	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	116	HIS	0	-0.112	0.084	17.154	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	117	ARG	0	0.085	-0.112	12.680	0.072	0.072	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.836	1.067	6.852	0.941	0.941	0.000	0.000	0.000	0.000
110	A	118	ARG	0	0.120	-0.074	13.906	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.825	1.043	16.732	0.186	0.186	0.000	0.000	0.000	0.000
112	A	119	TYR	0	-0.017	-0.145	13.950	0.029	0.029	0.000	0.000	0.000	0.000
113	A	119	TYR	0	-0.031	0.122	9.366	-0.082	-0.082	0.000	0.000	0.000	0.000
114	A	120	ARG	0	0.178	-0.051	14.623	0.006	0.006	0.000	0.000	0.000	0.000
115	A	120	ARG	1	0.799	1.039	16.391	0.093	0.093	0.000	0.000	0.000	0.000
116	A	121	LEU	0	0.028	-0.167	16.295	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.053	0.138	17.584	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	122	PRO	0	-0.064	-0.110	17.396	0.036	0.036	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.115	0.042	20.435	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.054	0.062	25.147	0.002	0.002	0.000	0.000	0.000	0.000
121	A	124	ASN	0	0.073	-0.031	23.433	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.112	0.044	22.547	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.106	-0.078	21.298	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.107	0.078	19.231	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	126	ASP	0	0.143	-0.084	22.670	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.892	-0.768	25.577	-0.192	-0.192	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.159	-0.119	23.452	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	127	GLN	0	-0.100	0.099	23.089	0.007	0.007	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.025	-0.094	24.532	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	128	SER	0	-0.065	0.047	28.378	0.007	0.007	0.000	0.000	0.000	0.000
131	A	129	ALA	0	0.082	-0.117	25.560	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	129	ALA	0	-0.085	0.120	25.327	0.002	0.002	0.000	0.000	0.000	0.000
133	A	130	ILE	0	0.007	-0.127	21.334	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	130	ILE	0	-0.111	0.092	19.275	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	131	THR	0	-0.024	-0.090	20.619	0.025	0.025	0.000	0.000	0.000	0.000
136	A	131	THR	0	-0.025	0.086	21.309	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	132	CYS	0	0.155	-0.107	18.050	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	132	CYS	0	-0.145	0.103	16.753	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	133	THR	0	0.029	-0.071	17.545	0.060	0.060	0.000	0.000	0.000	0.000
140	A	133	THR	0	-0.049	0.053	18.037	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	134	LEU	0	0.170	-0.060	16.373	-0.108	-0.108	0.000	0.000	0.000	0.000
142	A	134	LEU	0	-0.122	0.097	15.113	0.010	0.010	0.000	0.000	0.000	0.000
143	A	135	SER	0	0.012	-0.094	15.791	0.114	0.114	0.000	0.000	0.000	0.000
144	A	135	SER	0	-0.040	0.051	15.156	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	136	ALA	0	0.100	-0.094	17.087	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	136	ALA	0	-0.079	0.099	19.120	0.013	0.013	0.000	0.000	0.000	0.000
147	A	137	ASP	0	-0.030	-0.139	14.635	0.059	0.059	0.000	0.000	0.000	0.000
148	A	137	ASP	-1	-0.911	-0.820	13.771	-0.694	-0.694	0.000	0.000	0.000	0.000
149	A	138	GLY	0	0.013	-0.094	13.133	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	139	LEU	0	0.115	-0.004	11.238	-0.184	-0.184	0.000	0.000	0.000	0.000
151	A	139	LEU	0	-0.117	0.106	9.030	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	140	LEU	0	0.130	-0.080	11.691	0.205	0.205	0.000	0.000	0.000	0.000
153	A	140	LEU	0	-0.121	0.083	12.485	0.013	0.013	0.000	0.000	0.000	0.000
154	A	141	THR	0	-0.005	-0.117	11.887	-0.239	-0.239	0.000	0.000	0.000	0.000
155	A	141	THR	0	-0.045	0.084	13.681	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	142	LEU	0	0.029	-0.120	13.646	0.109	0.109	0.000	0.000	0.000	0.000
157	A	142	LEU	0	-0.021	0.118	13.990	0.007	0.007	0.000	0.000	0.000	0.000
158	A	143	CYS	0	0.086	-0.103	15.106	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	143	CYS	0	-0.129	0.111	17.895	0.009	0.009	0.000	0.000	0.000	0.000
160	A	144	GLY	0	0.067	-0.088	17.820	0.036	0.036	0.000	0.000	0.000	0.000
161	A	145	PRO	0	0.025	0.005	19.753	0.004	0.004	0.000	0.000	0.000	0.000
162	A	146	LYS	0	0.149	0.031	22.646	0.002	0.002	0.000	0.000	0.000	0.000
163	A	146	LYS	1	0.712	1.003	18.293	0.247	0.247	0.000	0.000	0.000	0.000
164	A	147	THR	0	-0.094	-0.116	23.788	0.001	0.001	0.000	0.000	0.000	0.000
165	A	147	THR	0	0.020	0.101	26.872	0.000	0.000	0.000	0.000	0.000	0.000
166	A	148	SER	0	0.026	-0.076	27.495	0.002	0.002	0.000	0.000	0.000	0.000
167	A	148	SER	0	-0.043	0.065	29.481	0.005	0.005	0.000	0.000	0.000	0.000
168	A	149	GLY	0	-0.007	-0.111	30.197	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	150	ILE	0	0.066	0.014	32.941	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	150	ILE	0	-0.072	0.085	36.530	0.001	0.001	0.000	0.000	0.000	0.000
171	A	151	ASP	0	0.085	-0.101	33.466	0.002	0.002	0.000	0.000	0.000	0.000
172	A	151	ASP	-1	-0.989	-0.852	33.374	-0.105	-0.105	0.000	0.000	0.000	0.000
173	A	152	ALA	0	0.108	-0.098	29.631	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	152	ALA	0	-0.074	0.105	29.187	0.001	0.001	0.000	0.000	0.000	0.000
175	A	153	GLY	0	-0.015	-0.101	28.256	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	154	ARG	0	0.076	-0.013	27.500	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	154	ARG	1	0.737	0.976	27.097	0.126	0.126	0.000	0.000	0.000	0.000
178	A	155	GLY	0	-0.018	-0.117	27.360	0.013	0.013	0.000	0.000	0.000	0.000
179	A	156	ASP	0	0.152	-0.002	26.488	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	156	ASP	-1	-0.971	-0.810	27.058	-0.158	-0.158	0.000	0.000	0.000	0.000
181	A	157	ARG	0	-0.021	-0.127	26.071	0.015	0.015	0.000	0.000	0.000	0.000
182	A	157	ARG	1	0.784	1.015	24.083	0.265	0.265	0.000	0.000	0.000	0.000
183	A	158	THR	0	0.043	-0.087	25.024	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	158	THR	0	-0.026	0.085	25.061	0.002	0.002	0.000	0.000	0.000	0.000
185	A	159	ILE	0	-0.002	-0.130	22.247	0.027	0.027	0.000	0.000	0.000	0.000
186	A	159	ILE	0	-0.092	0.102	20.298	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	160	PRO	0	0.006	-0.103	22.862	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	161	VAL	0	0.095	-0.006	20.943	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	161	VAL	0	-0.061	0.126	19.061	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	162	THR	0	0.058	-0.098	21.525	0.019	0.019	0.000	0.000	0.000	0.000
191	A	162	THR	0	-0.058	0.084	22.622	0.016	0.016	0.000	0.000	0.000	0.000
192	A	163	ARG	0	0.114	-0.085	20.842	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	163	ARG	1	0.771	1.020	19.816	0.427	0.427	0.000	0.000	0.000	0.000
194	A	164	GLU	0	0.086	-0.076	20.580	0.047	0.047	0.000	0.000	0.000	0.000
195	A	164	GLU	-1	-0.890	-0.779	18.244	-0.568	-0.568	0.000	0.000	0.000	0.000
196	A	165	ASP	0	-0.018	-0.140	22.017	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	165	ASP	-1	-0.969	-0.811	25.787	-0.279	-0.279	0.000	0.000	0.000	0.000
198	A	166	LYS	0	0.025	-0.110	18.858	0.007	0.007	0.000	0.000	0.000	0.000
199	A	166	LYS	1	0.865	0.910	18.707	0.512	0.512	0.000	0.000	0.000	0.000

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