FMO DATABASE

FMODB ID: 8G94Y

Calculation Name: 4UZ2-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4UZ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLM7

Base Structure: X-ray

Registration Date: 2025-07-14

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-632267.887599
FMO2-HF: Nuclear repulsion	594369.422508
FMO2-HF: Total energy	-37898.465091
FMO2-MP2: Total energy	-38009.571247

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:16:GLN)

Summations of interaction energy for fragment #1(A:16:GLN)

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.
1.691	4.022	-0.014	-1.218	-1.096	0.006

Interaction energy analysis for fragmet #1(A:16:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.181 / q_NPA : 0.034

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	17	ALA	0	-0.110	0.109	4.563	0.201	0.433	0.000	-0.103	-0.128	0.000
5	A	18	THR	0	-0.066	-0.089	3.848	-1.363	0.526	-0.009	-1.093	-0.786	0.006
6	A	18	THR	0	-0.026	0.048	4.429	0.112	0.168	-0.001	-0.012	-0.042	0.000
7	A	19	TYR	0	0.115	-0.063	6.563	0.229	0.229	0.000	0.000	0.000	0.000
8	A	19	TYR	0	-0.091	0.064	10.471	0.046	0.046	0.000	0.000	0.000	0.000
9	A	20	THR	0	-0.008	-0.091	10.383	-0.089	-0.089	0.000	0.000	0.000	0.000
10	A	20	THR	0	-0.002	0.084	12.370	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	21	VAL	0	0.093	-0.104	13.559	0.055	0.055	0.000	0.000	0.000	0.000
12	A	21	VAL	0	-0.108	0.122	14.852	0.005	0.005	0.000	0.000	0.000	0.000
13	A	22	ALA	0	0.137	-0.098	16.495	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	22	ALA	0	-0.050	0.140	18.936	0.005	0.005	0.000	0.000	0.000	0.000
15	A	23	PRO	0	-0.045	-0.141	19.534	0.019	0.019	0.000	0.000	0.000	0.000
16	A	24	GLY	0	0.030	0.021	22.969	0.018	0.018	0.000	0.000	0.000	0.000
17	A	25	ASP	0	0.054	0.019	18.954	0.035	0.035	0.000	0.000	0.000	0.000
18	A	25	ASP	-1	-0.826	-0.775	17.880	-0.405	-0.405	0.000	0.000	0.000	0.000
19	A	26	THR	0	-0.013	-0.093	19.564	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	26	THR	0	0.005	0.073	21.196	0.014	0.014	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.121	-0.100	16.529	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.033	0.140	15.256	0.004	0.004	0.000	0.000	0.000	0.000
23	A	28	TYR	0	0.107	-0.054	16.959	0.005	0.005	0.000	0.000	0.000	0.000
24	A	28	TYR	0	-0.028	0.105	20.920	0.009	0.009	0.000	0.000	0.000	0.000
25	A	29	SER	0	0.039	-0.090	19.054	0.024	0.024	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.049	0.060	19.231	0.001	0.001	0.000	0.000	0.000	0.000
27	A	30	ILE	0	0.095	-0.083	14.977	0.024	0.024	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.091	0.099	13.055	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.100	-0.115	14.524	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.098	0.103	15.915	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	ARG	0	0.001	-0.126	15.560	0.034	0.034	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.863	1.056	19.525	0.050	0.050	0.000	0.000	0.000	0.000
33	A	33	ARG	0	0.088	-0.082	16.472	0.044	0.044	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.735	1.000	15.903	0.392	0.392	0.000	0.000	0.000	0.000
35	A	34	TYR	0	-0.040	-0.103	12.136	0.007	0.007	0.000	0.000	0.000	0.000
36	A	34	TYR	0	-0.114	0.067	11.209	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	35	GLY	0	0.048	-0.097	12.393	0.052	0.052	0.000	0.000	0.000	0.000
38	A	36	THR	0	0.066	0.072	12.953	0.070	0.070	0.000	0.000	0.000	0.000
39	A	36	THR	0	-0.059	0.040	11.670	0.002	0.002	0.000	0.000	0.000	0.000
40	A	37	THR	0	-0.031	-0.108	14.402	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	37	THR	0	-0.036	0.043	16.626	0.011	0.011	0.000	0.000	0.000	0.000
42	A	38	VAL	0	0.156	-0.076	15.129	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	38	VAL	0	-0.058	0.100	18.605	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	39	GLU	0	0.031	-0.128	16.186	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	39	GLU	-1	-0.850	-0.780	17.840	0.011	0.011	0.000	0.000	0.000	0.000
46	A	40	GLU	0	0.120	-0.069	13.457	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	40	GLU	-1	-0.883	-0.765	10.330	0.416	0.416	0.000	0.000	0.000	0.000
48	A	41	LEU	0	0.072	-0.106	11.391	0.036	0.036	0.000	0.000	0.000	0.000
49	A	41	LEU	0	-0.082	0.100	10.512	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	42	MET	0	0.069	-0.111	12.234	-0.099	-0.099	0.000	0.000	0.000	0.000
51	A	42	MET	0	-0.086	0.115	16.386	0.009	0.009	0.000	0.000	0.000	0.000
52	A	43	ARG	0	0.132	-0.078	13.912	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	43	ARG	1	0.751	0.986	9.879	-0.431	-0.431	0.000	0.000	0.000	0.000
54	A	44	LEU	0	0.074	-0.110	9.223	0.041	0.041	0.000	0.000	0.000	0.000
55	A	44	LEU	0	-0.111	0.121	6.060	0.018	0.018	0.000	0.000	0.000	0.000
56	A	45	ASN	0	-0.007	-0.117	9.498	-0.126	-0.126	0.000	0.000	0.000	0.000
57	A	45	ASN	0	-0.132	0.053	9.801	-0.202	-0.202	0.000	0.000	0.000	0.000
58	A	46	GLY	0	0.036	-0.091	11.080	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	47	LEU	0	0.028	-0.017	14.212	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	47	LEU	0	-0.067	0.091	14.459	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	48	GLU	0	0.069	-0.124	16.775	0.031	0.031	0.000	0.000	0.000	0.000
62	A	48	GLU	-1	-0.966	-0.810	19.751	-0.102	-0.102	0.000	0.000	0.000	0.000
63	A	49	SER	0	0.031	-0.097	19.929	0.022	0.022	0.000	0.000	0.000	0.000
64	A	49	SER	0	-0.034	0.061	21.487	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	50	PHE	0	0.073	-0.096	19.813	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	50	PHE	0	-0.080	0.090	20.752	0.002	0.002	0.000	0.000	0.000	0.000
67	A	51	LEU	0	0.045	-0.107	21.073	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	51	LEU	0	-0.071	0.101	22.807	0.002	0.002	0.000	0.000	0.000	0.000
69	A	52	LEU	0	0.012	-0.123	18.800	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	52	LEU	0	-0.046	0.111	16.254	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	53	GLN	0	0.102	-0.109	18.852	0.035	0.035	0.000	0.000	0.000	0.000
72	A	53	GLN	0	-0.066	0.122	19.295	0.006	0.006	0.000	0.000	0.000	0.000
73	A	54	PRO	0	-0.033	-0.119	18.622	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	55	GLY	0	0.020	0.007	17.584	0.022	0.022	0.000	0.000	0.000	0.000
75	A	56	GLN	0	0.134	0.013	15.540	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	56	GLN	0	-0.088	0.105	14.321	0.063	0.063	0.000	0.000	0.000	0.000
77	A	57	VAL	0	0.045	-0.124	11.056	0.078	0.078	0.000	0.000	0.000	0.000
78	A	57	VAL	0	-0.068	0.117	9.003	-0.039	-0.039	0.000	0.000	0.000	0.000
79	A	58	LEU	0	0.025	-0.137	10.140	0.041	0.041	0.000	0.000	0.000	0.000
80	A	58	LEU	0	-0.069	0.105	10.875	0.048	0.048	0.000	0.000	0.000	0.000
81	A	59	LYS	0	0.110	-0.082	6.115	-0.468	-0.468	0.000	0.000	0.000	0.000
82	A	59	LYS	1	0.767	1.020	5.026	0.805	0.843	-0.001	-0.003	-0.034	0.000
83	A	60	LEU	0	0.034	-0.126	5.386	0.461	0.461	0.000	0.000	0.000	0.000
84	A	60	LEU	0	-0.083	0.097	6.290	0.076	0.076	0.000	0.000	0.000	0.000
85	A	61	PRO	0	-0.012	-0.086	4.896	0.182	0.254	-0.002	-0.001	-0.069	0.000
86	A	62	SER	0	0.040	-0.005	5.106	-0.522	-0.522	0.000	0.000	0.000	0.000
87	A	62	SER	0	-0.007	0.102	4.599	0.223	0.267	-0.001	-0.006	-0.037	0.000
88	A	63	ARG	0	0.019	-0.095	5.740	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	63	ARG	1	0.853	1.052	8.753	0.136	0.136	0.000	0.000	0.000	0.000
90	A	64	GLU	0	0.158	-0.079	7.794	0.013	0.013	0.000	0.000	0.000	0.000
91	A	64	GLU	-1	-0.917	-0.784	11.250	0.498	0.498	0.000	0.000	0.000	0.000
92	A	65	ARG	0	0.120	-0.075	8.350	-0.227	-0.227	0.000	0.000	0.000	0.000
93	A	65	ARG	1	0.627	0.927	5.042	-1.316	-1.316	0.000	0.000	0.000	0.000
94	A	66	THR	0	-0.007	-0.100	9.297	0.068	0.068	0.000	0.000	0.000	0.000
95	A	66	THR	0	-0.027	0.061	12.925	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	67	HIS	0	0.079	-0.058	12.748	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	67	HIS	0	-0.069	0.081	14.099	0.003	0.003	0.000	0.000	0.000	0.000
98	A	68	VAL	0	0.045	-0.115	15.288	0.024	0.024	0.000	0.000	0.000	0.000
99	A	68	VAL	0	-0.088	0.105	18.031	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	69	VAL	0	0.133	-0.103	19.097	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	69	VAL	0	-0.137	0.116	20.572	0.003	0.003	0.000	0.000	0.000	0.000
102	A	70	ALA	0	0.128	-0.097	21.192	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	70	ALA	0	-0.048	0.130	21.209	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	71	PRO	0	-0.068	-0.160	22.827	0.012	0.012	0.000	0.000	0.000	0.000
105	A	72	GLY	0	0.018	0.013	25.534	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	73	ASP	0	0.034	0.013	21.721	0.002	0.002	0.000	0.000	0.000	0.000
107	A	73	ASP	-1	-0.834	-0.795	19.954	0.136	0.136	0.000	0.000	0.000	0.000
108	A	74	THR	0	-0.002	-0.099	21.539	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	74	THR	0	-0.009	0.068	22.533	0.009	0.009	0.000	0.000	0.000	0.000
110	A	75	LEU	0	0.095	-0.092	19.668	0.006	0.006	0.000	0.000	0.000	0.000
111	A	75	LEU	0	-0.003	0.144	19.441	0.003	0.003	0.000	0.000	0.000	0.000
112	A	76	PHE	0	0.094	-0.057	18.797	0.049	0.049	0.000	0.000	0.000	0.000
113	A	76	PHE	0	-0.057	0.074	20.695	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	77	SER	0	0.018	-0.099	18.761	0.034	0.034	0.000	0.000	0.000	0.000
115	A	77	SER	0	-0.042	0.070	19.716	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	78	LEU	0	0.072	-0.096	15.971	0.003	0.003	0.000	0.000	0.000	0.000
117	A	78	LEU	0	-0.088	0.102	16.007	0.006	0.006	0.000	0.000	0.000	0.000
118	A	79	ALA	0	0.145	-0.084	14.352	0.059	0.059	0.000	0.000	0.000	0.000
119	A	79	ALA	0	-0.104	0.094	16.526	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	80	ARG	0	0.101	-0.079	13.915	0.102	0.102	0.000	0.000	0.000	0.000
121	A	80	ARG	1	0.842	1.054	16.431	-0.215	-0.215	0.000	0.000	0.000	0.000
122	A	81	ARG	0	-0.007	-0.137	14.028	0.015	0.015	0.000	0.000	0.000	0.000
123	A	81	ARG	1	0.818	1.054	10.772	-0.072	-0.072	0.000	0.000	0.000	0.000
124	A	82	TYR	0	0.002	-0.093	10.048	-0.085	-0.085	0.000	0.000	0.000	0.000
125	A	82	TYR	0	-0.103	0.076	9.639	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	83	GLY	0	0.136	-0.060	9.498	0.253	0.253	0.000	0.000	0.000	0.000
127	A	84	THR	0	0.066	0.054	10.804	0.219	0.219	0.000	0.000	0.000	0.000
128	A	84	THR	0	-0.046	0.063	11.376	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	85	THR	0	0.017	-0.092	12.988	-0.097	-0.097	0.000	0.000	0.000	0.000
130	A	85	THR	0	-0.051	0.042	16.173	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	86	VAL	0	0.153	-0.071	16.774	0.028	0.028	0.000	0.000	0.000	0.000
132	A	86	VAL	0	-0.082	0.081	20.119	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	87	GLU	0	0.114	-0.053	19.458	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	87	GLU	-1	-0.944	-0.819	19.646	0.409	0.409	0.000	0.000	0.000	0.000
135	A	88	ALA	0	0.174	-0.109	15.866	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	88	ALA	0	-0.081	0.118	15.143	0.024	0.024	0.000	0.000	0.000	0.000
137	A	89	LEU	0	0.084	-0.100	16.165	0.034	0.034	0.000	0.000	0.000	0.000
138	A	89	LEU	0	-0.141	0.092	15.057	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	90	MET	0	0.069	-0.112	17.008	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	90	MET	0	-0.111	0.096	21.500	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	91	ARG	0	0.123	-0.076	19.445	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	91	ARG	1	0.663	0.949	16.378	-0.586	-0.586	0.000	0.000	0.000	0.000
143	A	92	LEU	0	0.066	-0.108	15.990	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	92	LEU	0	-0.097	0.104	13.191	0.011	0.011	0.000	0.000	0.000	0.000
145	A	93	ASN	0	-0.036	-0.116	17.487	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	93	ASN	0	-0.156	0.023	16.495	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	94	GLY	0	0.063	-0.082	19.929	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	95	LEU	0	0.019	-0.021	22.556	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	95	LEU	0	-0.066	0.112	21.455	0.001	0.001	0.000	0.000	0.000	0.000
150	A	96	SER	0	0.065	-0.079	24.393	0.019	0.019	0.000	0.000	0.000	0.000
151	A	96	SER	0	-0.020	0.084	27.754	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	97	SER	0	-0.065	-0.108	26.906	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	97	SER	0	-0.026	0.035	28.890	0.001	0.001	0.000	0.000	0.000	0.000
154	A	98	PRO	0	-0.014	-0.117	24.687	0.011	0.011	0.000	0.000	0.000	0.000
155	A	99	GLU	0	0.068	-0.021	25.212	0.004	0.004	0.000	0.000	0.000	0.000
156	A	99	GLU	-1	-0.916	-0.787	28.449	0.133	0.133	0.000	0.000	0.000	0.000
157	A	100	ILE	0	-0.014	-0.098	23.900	0.010	0.010	0.000	0.000	0.000	0.000
158	A	100	ILE	0	-0.067	0.094	21.894	0.002	0.002	0.000	0.000	0.000	0.000
159	A	101	LYS	0	0.132	-0.087	25.349	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	101	LYS	1	0.854	1.062	27.189	-0.079	-0.079	0.000	0.000	0.000	0.000
161	A	102	VAL	0	0.079	-0.118	25.066	0.011	0.011	0.000	0.000	0.000	0.000
162	A	102	VAL	0	-0.108	0.107	25.650	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	103	GLY	0	-0.024	-0.116	24.155	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	104	GLN	0	0.126	0.009	23.245	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	104	GLN	0	-0.061	0.122	22.089	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	105	VAL	0	0.045	-0.126	19.443	0.002	0.002	0.000	0.000	0.000	0.000
167	A	105	VAL	0	-0.063	0.108	18.108	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	106	LEU	0	0.015	-0.127	17.609	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	106	LEU	0	-0.063	0.106	17.183	0.001	0.001	0.000	0.000	0.000	0.000
170	A	107	ARG	0	0.084	-0.093	14.195	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	107	ARG	1	0.823	1.024	14.398	-0.348	-0.348	0.000	0.000	0.000	0.000
172	A	108	LEU	0	0.026	-0.130	11.181	-0.045	-0.045	0.000	0.000	0.000	0.000
173	A	108	LEU	0	-0.083	0.118	10.506	0.004	0.004	0.000	0.000	0.000	0.000
174	A	109	PRO	0	0.003	-0.087	10.315	0.092	0.092	0.000	0.000	0.000	0.000
175	A	110	GLU	0	0.102	0.034	6.766	-0.319	-0.319	0.000	0.000	0.000	0.000
176	A	110	GLU	-1	-0.921	-0.840	5.510	2.349	2.349	0.000	0.000	0.000	0.000
177	A	111	GLU	0	0.039	-0.121	5.941	-0.481	-0.481	0.000	0.000	0.000	0.000
178	A	111	GLU	-1	-0.972	-0.808	5.421	1.585	1.585	0.000	0.000	0.000	0.000
179	A	112	GLY	0	-0.007	-0.141	7.546	-0.119	-0.119	0.000	0.000	0.000	0.000
180	A	113	GLU	0	-0.001	-0.015	9.979	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	113	GLU	-1	-0.834	-0.736	13.649	0.632	0.632	0.000	0.000	0.000	0.000
182	A	114	ALA	0	-0.033	-0.134	10.483	-0.281	-0.281	0.000	0.000	0.000	0.000
183	A	114	ALA	0	0.043	0.041	9.653	0.062	0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLN)