FMO DATABASE

FMODB ID: 8G5QY

Calculation Name: 1QB2-A-Xray540

Preferred Name: Signal recognition particle 54 kDa protein

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QB2

Chain ID: A

ChEMBL ID: CHEMBL4295786

UniProt ID: P61011

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	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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-757972.49036
FMO2-HF: Nuclear repulsion	713700.857449
FMO2-HF: Total energy	-44271.632911
FMO2-MP2: Total energy	-44393.212352

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:326:GLN)

Summations of interaction energy for fragment #1(A:326: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.
-0.824	0.591	-0.014	-0.763	-0.638	0.002

Interaction energy analysis for fragmet #1(A:326:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.103 / 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].
4	A	327	PHE	0	-0.100	0.106	4.433	0.178	0.505	0.001	-0.165	-0.164	0.000
5	A	328	THR	0	0.019	-0.076	3.821	0.225	1.358	-0.013	-0.587	-0.533	0.002
6	A	328	THR	0	-0.053	0.059	4.634	0.538	0.576	-0.001	-0.005	-0.031	0.000
7	A	329	LEU	0	0.128	-0.088	6.392	0.494	0.494	0.000	0.000	0.000	0.000
8	A	329	LEU	0	-0.056	0.117	10.409	0.014	0.014	0.000	0.000	0.000	0.000
9	A	330	ARG	0	0.112	-0.092	9.554	0.321	0.321	0.000	0.000	0.000	0.000
10	A	330	ARG	1	0.871	1.078	9.948	1.151	1.151	0.000	0.000	0.000	0.000
11	A	331	ASP	0	0.180	-0.106	7.462	0.388	0.388	0.000	0.000	0.000	0.000
12	A	331	ASP	-1	-0.928	-0.802	5.562	-4.141	-4.224	-0.001	-0.006	0.090	0.000
13	A	332	MET	0	0.078	-0.106	8.948	0.319	0.319	0.000	0.000	0.000	0.000
14	A	332	MET	0	-0.107	0.101	10.080	0.058	0.058	0.000	0.000	0.000	0.000
15	A	333	TYR	0	0.060	-0.095	10.880	0.178	0.178	0.000	0.000	0.000	0.000
16	A	333	TYR	0	-0.112	0.061	13.644	0.012	0.012	0.000	0.000	0.000	0.000
17	A	334	GLU	0	0.054	-0.149	12.595	0.164	0.164	0.000	0.000	0.000	0.000
18	A	334	GLU	-1	-0.982	-0.810	11.028	-1.223	-1.223	0.000	0.000	0.000	0.000
19	A	335	GLN	0	0.063	-0.121	12.269	0.059	0.059	0.000	0.000	0.000	0.000
20	A	335	GLN	0	-0.057	0.114	9.939	0.163	0.163	0.000	0.000	0.000	0.000
21	A	336	PHE	0	0.047	-0.112	13.343	0.094	0.094	0.000	0.000	0.000	0.000
22	A	336	PHE	0	-0.042	0.109	14.669	0.001	0.001	0.000	0.000	0.000	0.000
23	A	337	GLN	0	0.078	-0.108	16.350	0.060	0.060	0.000	0.000	0.000	0.000
24	A	337	GLN	0	-0.089	0.106	16.924	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	338	ASN	0	0.102	-0.106	16.531	0.030	0.030	0.000	0.000	0.000	0.000
26	A	338	ASN	0	-0.125	0.084	14.344	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	339	ILE	0	0.073	-0.089	17.414	0.020	0.020	0.000	0.000	0.000	0.000
28	A	339	ILE	0	-0.065	0.110	15.616	0.006	0.006	0.000	0.000	0.000	0.000
29	A	340	MET	0	0.038	-0.121	18.977	0.030	0.030	0.000	0.000	0.000	0.000
30	A	340	MET	0	-0.071	0.103	20.912	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	341	LYS	0	0.112	-0.082	21.176	0.017	0.017	0.000	0.000	0.000	0.000
32	A	341	LYS	1	0.835	1.066	19.620	0.143	0.143	0.000	0.000	0.000	0.000
33	A	342	MET	0	0.032	-0.138	21.666	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	342	MET	0	-0.086	0.128	20.664	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	343	GLY	0	0.059	-0.063	23.179	0.023	0.023	0.000	0.000	0.000	0.000
36	A	344	PRO	0	0.008	-0.017	25.194	0.014	0.014	0.000	0.000	0.000	0.000
37	A	345	PHE	0	0.150	0.026	27.092	0.007	0.007	0.000	0.000	0.000	0.000
38	A	345	PHE	0	-0.075	0.092	26.110	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	346	SER	0	-0.008	-0.122	25.929	0.003	0.003	0.000	0.000	0.000	0.000
40	A	346	SER	0	-0.018	0.088	24.414	0.010	0.010	0.000	0.000	0.000	0.000
41	A	347	GLN	0	0.141	-0.049	27.161	0.014	0.014	0.000	0.000	0.000	0.000
42	A	347	GLN	0	-0.104	0.082	29.527	0.006	0.006	0.000	0.000	0.000	0.000
43	A	348	ILE	0	0.084	-0.126	30.165	0.006	0.006	0.000	0.000	0.000	0.000
44	A	348	ILE	0	-0.101	0.101	31.591	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	349	LEU	0	0.008	-0.139	30.103	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	349	LEU	0	-0.062	0.130	27.475	0.000	0.000	0.000	0.000	0.000	0.000
47	A	350	GLY	0	0.023	-0.083	31.134	0.005	0.005	0.000	0.000	0.000	0.000
48	A	351	MET	0	0.036	-0.012	32.380	0.005	0.005	0.000	0.000	0.000	0.000
49	A	351	MET	0	-0.093	0.101	34.514	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	352	ILE	0	0.033	-0.124	34.880	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	352	ILE	0	-0.121	0.111	34.135	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	353	PRO	0	-0.025	-0.115	35.653	0.007	0.007	0.000	0.000	0.000	0.000
53	A	354	GLY	0	0.043	0.005	36.425	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	355	PHE	0	0.023	-0.036	32.424	0.009	0.009	0.000	0.000	0.000	0.000
55	A	355	PHE	0	-0.050	0.170	30.178	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	356	GLY	0	0.023	-0.120	31.216	0.012	0.012	0.000	0.000	0.000	0.000
57	A	357	THR	0	0.095	0.037	32.489	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	357	THR	0	-0.062	0.057	34.175	0.001	0.001	0.000	0.000	0.000	0.000
59	A	358	ASP	0	0.105	-0.078	30.583	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	358	ASP	-1	-1.015	-0.860	29.684	0.125	0.125	0.000	0.000	0.000	0.000
61	A	359	PHE	0	0.140	-0.075	28.391	0.021	0.021	0.000	0.000	0.000	0.000
62	A	359	PHE	0	-0.101	0.083	25.963	0.000	0.000	0.000	0.000	0.000	0.000
63	A	360	MET	0	-0.004	-0.125	24.221	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	360	MET	0	-0.132	0.091	21.143	0.005	0.005	0.000	0.000	0.000	0.000
65	A	361	SER	0	0.088	-0.047	23.927	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	361	SER	0	-0.067	0.056	27.217	0.000	0.000	0.000	0.000	0.000	0.000
67	A	362	LYS	0	0.203	-0.036	23.386	0.017	0.017	0.000	0.000	0.000	0.000
68	A	362	LYS	1	0.804	1.025	23.252	-0.208	-0.208	0.000	0.000	0.000	0.000
69	A	363	GLY	0	-0.108	-0.144	23.358	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	364	ASN	0	0.087	0.044	24.985	0.020	0.020	0.000	0.000	0.000	0.000
71	A	364	ASN	0	-0.094	0.076	26.935	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	365	GLU	0	0.173	-0.082	21.090	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	365	GLU	-1	-0.921	-0.819	19.947	0.298	0.298	0.000	0.000	0.000	0.000
74	A	366	GLN	0	0.121	-0.083	21.764	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	366	GLN	0	-0.066	0.096	18.660	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	367	GLU	0	0.034	-0.178	22.598	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	367	GLU	-1	-0.904	-0.766	25.605	0.246	0.246	0.000	0.000	0.000	0.000
78	A	368	SER	0	0.000	-0.136	25.475	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	368	SER	0	-0.042	0.079	24.517	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	369	MET	0	0.095	-0.096	21.947	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	369	MET	0	-0.105	0.105	18.461	0.005	0.005	0.000	0.000	0.000	0.000
82	A	370	ALA	0	0.115	-0.106	23.390	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	370	ALA	0	-0.091	0.116	25.646	0.001	0.001	0.000	0.000	0.000	0.000
84	A	371	ARG	0	0.036	-0.127	25.754	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	371	ARG	1	0.780	1.034	28.019	-0.127	-0.127	0.000	0.000	0.000	0.000
86	A	372	LEU	0	0.060	-0.122	25.543	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	372	LEU	0	-0.039	0.133	23.666	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	373	LYS	0	0.153	-0.058	25.006	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	373	LYS	1	0.883	1.079	23.031	-0.185	-0.185	0.000	0.000	0.000	0.000
90	A	374	LYS	0	0.094	-0.081	25.757	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	374	LYS	1	0.845	1.062	29.843	-0.105	-0.105	0.000	0.000	0.000	0.000
92	A	375	LEU	0	0.058	-0.129	29.403	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	375	LEU	0	-0.054	0.125	29.444	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	376	MET	0	0.093	-0.085	26.701	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	376	MET	0	-0.093	0.088	22.799	0.007	0.007	0.000	0.000	0.000	0.000
96	A	377	THR	0	0.058	-0.026	28.242	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	377	THR	0	-0.094	0.012	27.508	0.006	0.006	0.000	0.000	0.000	0.000
98	A	378	ILE	0	0.067	-0.075	29.633	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	378	ILE	0	-0.107	0.050	32.982	0.000	0.000	0.000	0.000	0.000	0.000
100	A	379	MET	0	0.039	-0.111	31.387	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	379	MET	0	-0.093	0.079	30.339	0.001	0.001	0.000	0.000	0.000	0.000
102	A	380	ASP	0	0.120	-0.088	30.234	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	380	ASP	-1	-0.969	-0.839	28.049	0.072	0.072	0.000	0.000	0.000	0.000
104	A	381	SER	0	-0.012	-0.076	31.128	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	381	SER	0	-0.067	0.064	34.023	0.001	0.001	0.000	0.000	0.000	0.000
106	A	382	MET	0	0.022	-0.139	34.339	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	382	MET	0	-0.082	0.101	34.784	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	383	ASN	0	0.100	-0.002	35.169	0.000	0.000	0.000	0.000	0.000	0.000
109	A	383	ASN	0	-0.115	0.012	38.508	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	384	ASP	0	0.198	-0.139	35.497	0.004	0.004	0.000	0.000	0.000	0.000
111	A	384	ASP	-1	-0.976	-0.794	34.527	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	385	GLN	0	0.127	-0.055	36.481	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	385	GLN	0	-0.118	0.077	41.027	0.003	0.003	0.000	0.000	0.000	0.000
114	A	386	GLU	0	0.006	-0.124	38.853	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	386	GLU	-1	-0.823	-0.759	38.038	0.018	0.018	0.000	0.000	0.000	0.000
116	A	387	LEU	0	0.052	-0.120	34.175	0.002	0.002	0.000	0.000	0.000	0.000
117	A	387	LEU	0	-0.084	0.115	32.143	0.000	0.000	0.000	0.000	0.000	0.000
118	A	388	ASP	0	0.099	-0.110	34.906	0.000	0.000	0.000	0.000	0.000	0.000
119	A	388	ASP	-1	-1.004	-0.843	34.091	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	389	SER	0	0.030	-0.068	36.338	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	389	SER	0	-0.078	0.035	40.001	0.000	0.000	0.000	0.000	0.000	0.000
122	A	390	THR	0	0.003	-0.041	38.505	0.002	0.002	0.000	0.000	0.000	0.000
123	A	390	THR	0	-0.063	0.017	40.152	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	391	ASP	0	0.135	-0.082	39.578	0.000	0.000	0.000	0.000	0.000	0.000
125	A	391	ASP	-1	-0.975	-0.851	42.061	0.001	0.001	0.000	0.000	0.000	0.000
126	A	392	GLY	0	0.033	-0.088	38.919	0.001	0.001	0.000	0.000	0.000	0.000
127	A	393	ALA	0	0.109	-0.009	39.962	0.004	0.004	0.000	0.000	0.000	0.000
128	A	393	ALA	0	-0.050	0.133	41.476	0.000	0.000	0.000	0.000	0.000	0.000
129	A	394	LYS	0	0.054	-0.101	42.194	0.003	0.003	0.000	0.000	0.000	0.000
130	A	394	LYS	1	0.860	1.052	45.273	0.004	0.004	0.000	0.000	0.000	0.000
131	A	395	VAL	0	0.054	-0.132	43.278	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	395	VAL	0	-0.032	0.135	41.997	0.000	0.000	0.000	0.000	0.000	0.000
133	A	396	PHE	0	0.012	-0.112	43.562	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	396	PHE	0	-0.029	0.118	38.885	0.001	0.001	0.000	0.000	0.000	0.000
135	A	397	SER	0	0.054	-0.096	44.659	0.002	0.002	0.000	0.000	0.000	0.000
136	A	397	SER	0	-0.030	0.097	47.298	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	398	LYS	0	0.034	-0.087	47.784	0.001	0.001	0.000	0.000	0.000	0.000
138	A	398	LYS	1	0.877	1.067	48.352	0.003	0.003	0.000	0.000	0.000	0.000
139	A	399	GLN	0	0.014	-0.097	47.944	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	399	GLN	0	-0.057	0.094	47.295	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	400	PRO	0	0.093	-0.063	46.916	0.001	0.001	0.000	0.000	0.000	0.000
142	A	401	GLY	0	-0.009	-0.007	46.996	0.003	0.003	0.000	0.000	0.000	0.000
143	A	402	ARG	0	0.040	-0.043	43.845	0.003	0.003	0.000	0.000	0.000	0.000
144	A	402	ARG	1	0.721	0.990	42.562	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	403	ILE	0	0.106	-0.072	42.209	0.002	0.002	0.000	0.000	0.000	0.000
146	A	403	ILE	0	-0.037	0.115	42.523	0.000	0.000	0.000	0.000	0.000	0.000
147	A	404	GLN	0	0.175	-0.088	42.133	0.005	0.005	0.000	0.000	0.000	0.000
148	A	404	GLN	0	-0.121	0.097	45.689	0.000	0.000	0.000	0.000	0.000	0.000
149	A	405	ARG	0	0.048	-0.123	42.538	0.005	0.005	0.000	0.000	0.000	0.000
150	A	405	ARG	1	0.674	0.967	38.582	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	406	VAL	0	0.090	-0.089	38.466	0.003	0.003	0.000	0.000	0.000	0.000
152	A	406	VAL	0	-0.076	0.117	36.643	0.000	0.000	0.000	0.000	0.000	0.000
153	A	407	ALA	0	0.138	-0.081	37.973	0.005	0.005	0.000	0.000	0.000	0.000
154	A	407	ALA	0	-0.091	0.106	40.855	0.000	0.000	0.000	0.000	0.000	0.000
155	A	408	ARG	0	-0.012	-0.108	39.266	0.006	0.006	0.000	0.000	0.000	0.000
156	A	408	ARG	1	0.878	1.034	41.920	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	409	GLY	0	-0.066	-0.106	37.690	0.003	0.003	0.000	0.000	0.000	0.000
158	A	410	SER	0	0.041	0.012	34.404	0.003	0.003	0.000	0.000	0.000	0.000
159	A	410	SER	0	-0.040	0.087	33.960	0.001	0.001	0.000	0.000	0.000	0.000
160	A	411	GLY	0	-0.037	-0.101	34.731	0.009	0.009	0.000	0.000	0.000	0.000
161	A	412	VAL	0	0.023	0.018	36.653	0.007	0.007	0.000	0.000	0.000	0.000
162	A	412	VAL	0	-0.095	0.083	35.432	0.001	0.001	0.000	0.000	0.000	0.000
163	A	413	SER	0	0.092	-0.081	37.758	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	413	SER	0	-0.065	0.063	40.232	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	414	THR	0	0.107	-0.068	40.132	0.001	0.001	0.000	0.000	0.000	0.000
166	A	414	THR	0	-0.031	0.057	43.568	0.001	0.001	0.000	0.000	0.000	0.000
167	A	415	ARG	0	0.055	-0.090	42.251	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	415	ARG	1	0.889	1.077	41.495	-0.061	-0.061	0.000	0.000	0.000	0.000
169	A	416	ASP	0	0.104	-0.074	37.843	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	416	ASP	-1	-0.894	-0.827	36.788	0.086	0.086	0.000	0.000	0.000	0.000
171	A	417	VAL	0	0.110	-0.081	37.712	0.001	0.001	0.000	0.000	0.000	0.000
172	A	417	VAL	0	-0.072	0.107	37.924	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	418	GLN	0	0.091	-0.091	38.904	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	418	GLN	0	-0.105	0.078	42.828	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	419	GLU	0	0.033	-0.130	39.054	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	419	GLU	-1	-0.987	-0.840	36.112	0.079	0.079	0.000	0.000	0.000	0.000
177	A	420	LEU	0	0.203	-0.077	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	420	LEU	0	-0.099	0.115	33.144	0.000	0.000	0.000	0.000	0.000	0.000
179	A	421	LEU	0	0.043	-0.137	36.511	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	421	LEU	0	-0.070	0.128	38.316	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	422	THR	0	0.002	-0.094	38.972	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	422	THR	0	-0.108	0.033	40.460	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	423	GLN	0	0.034	-0.136	36.049	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	423	GLN	0	-0.094	0.116	35.082	0.000	0.000	0.000	0.000	0.000	0.000
185	A	424	TYR	0	0.108	-0.098	35.364	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	424	TYR	0	-0.067	0.115	34.855	0.001	0.001	0.000	0.000	0.000	0.000
187	A	425	THR	0	0.048	-0.060	36.346	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	425	THR	0	-0.060	0.052	40.843	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	426	LYS	0	0.103	-0.061	39.085	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	426	LYS	1	0.801	1.031	38.023	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	427	PHE	0	0.180	-0.071	34.730	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	427	PHE	0	-0.120	0.075	30.486	0.001	0.001	0.000	0.000	0.000	0.000
193	A	428	ALA	0	0.085	-0.115	35.978	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	428	ALA	0	-0.071	0.117	37.062	0.000	0.000	0.000	0.000	0.000	0.000
195	A	429	GLN	0	-0.019	-0.115	37.155	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	429	GLN	0	-0.104	0.060	40.760	0.004	0.004	0.000	0.000	0.000	0.000
197	A	430	MET	0	0.030	-0.107	37.326	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	430	MET	0	-0.101	0.098	36.497	0.002	0.002	0.000	0.000	0.000	0.000
199	A	431	VAL	0	-0.056	-0.103	34.778	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	431	VAL	0	0.011	0.011	32.918	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:326:GLN)