FMO DATABASE

FMODB ID: G86V1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-760147.346718
FMO2-HF: Nuclear repulsion	715873.822846
FMO2-HF: Total energy	-44273.523872
FMO2-MP2: Total energy	-44394.999324

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.
-2.039	0.568	-0.012	-1.458	-1.135	0.006

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 : 0.115 / q_NPA : 0.008

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	-0.102	0.102	4.284	-0.016	0.506	0.003	-0.261	-0.263	0.001
5	A	328	THR	0	-0.087	-0.101	3.869	-0.473	1.587	-0.014	-1.195	-0.851	0.005
6	A	328	THR	0	-0.065	0.017	5.052	0.339	0.364	-0.001	-0.002	-0.021	0.000
7	A	329	LEU	0	0.159	-0.082	6.930	0.149	0.149	0.000	0.000	0.000	0.000
8	A	329	LEU	0	-0.043	0.108	10.482	0.026	0.026	0.000	0.000	0.000	0.000
9	A	330	ARG	0	0.085	-0.076	10.068	0.244	0.244	0.000	0.000	0.000	0.000
10	A	330	ARG	1	0.820	1.037	9.952	1.120	1.120	0.000	0.000	0.000	0.000
11	A	331	ASP	0	0.090	-0.129	8.024	0.431	0.431	0.000	0.000	0.000	0.000
12	A	331	ASP	-1	-0.808	-0.728	5.891	-4.212	-4.212	0.000	0.000	0.000	0.000
13	A	332	MET	0	0.145	-0.064	9.527	0.189	0.189	0.000	0.000	0.000	0.000
14	A	332	MET	0	-0.111	0.098	10.198	0.045	0.045	0.000	0.000	0.000	0.000
15	A	333	TYR	0	0.094	-0.071	11.285	0.156	0.156	0.000	0.000	0.000	0.000
16	A	333	TYR	0	-0.102	0.074	14.122	0.025	0.025	0.000	0.000	0.000	0.000
17	A	334	GLU	0	0.084	-0.130	13.236	0.170	0.170	0.000	0.000	0.000	0.000
18	A	334	GLU	-1	-0.924	-0.797	12.447	-1.242	-1.242	0.000	0.000	0.000	0.000
19	A	335	GLN	0	0.015	-0.121	12.958	0.095	0.095	0.000	0.000	0.000	0.000
20	A	335	GLN	0	-0.063	0.081	11.047	0.131	0.131	0.000	0.000	0.000	0.000
21	A	336	PHE	0	0.037	-0.087	14.185	0.096	0.096	0.000	0.000	0.000	0.000
22	A	336	PHE	0	-0.047	0.092	15.086	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	337	GLN	0	0.128	-0.094	17.109	0.079	0.079	0.000	0.000	0.000	0.000
24	A	337	GLN	0	-0.083	0.105	17.789	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	338	ASN	0	0.074	-0.072	17.367	0.068	0.068	0.000	0.000	0.000	0.000
26	A	338	ASN	0	-0.126	0.062	15.980	0.063	0.063	0.000	0.000	0.000	0.000
27	A	339	ILE	0	0.106	-0.083	18.229	0.044	0.044	0.000	0.000	0.000	0.000
28	A	339	ILE	0	-0.080	0.096	15.889	0.004	0.004	0.000	0.000	0.000	0.000
29	A	340	MET	0	0.069	-0.107	19.686	0.043	0.043	0.000	0.000	0.000	0.000
30	A	340	MET	0	-0.098	0.085	21.432	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	341	LYS	0	0.104	-0.084	22.031	0.038	0.038	0.000	0.000	0.000	0.000
32	A	341	LYS	1	0.772	1.027	19.675	0.377	0.377	0.000	0.000	0.000	0.000
33	A	342	MET	0	0.044	-0.128	22.324	0.025	0.025	0.000	0.000	0.000	0.000
34	A	342	MET	0	-0.086	0.121	21.179	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	343	GLY	0	0.059	-0.058	23.704	0.025	0.025	0.000	0.000	0.000	0.000
36	A	344	PRO	0	0.030	-0.005	25.593	0.020	0.020	0.000	0.000	0.000	0.000
37	A	345	PHE	0	0.140	0.043	27.507	0.018	0.018	0.000	0.000	0.000	0.000
38	A	345	PHE	0	-0.085	0.082	26.419	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	346	SER	0	0.023	-0.114	26.252	0.015	0.015	0.000	0.000	0.000	0.000
40	A	346	SER	0	-0.046	0.062	25.004	0.000	0.000	0.000	0.000	0.000	0.000
41	A	347	GLN	0	0.145	-0.047	27.547	0.014	0.014	0.000	0.000	0.000	0.000
42	A	347	GLN	0	-0.102	0.082	29.715	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	348	ILE	0	0.058	-0.117	30.433	0.012	0.012	0.000	0.000	0.000	0.000
44	A	348	ILE	0	-0.102	0.103	32.103	0.000	0.000	0.000	0.000	0.000	0.000
45	A	349	LEU	0	0.028	-0.118	30.401	0.010	0.010	0.000	0.000	0.000	0.000
46	A	349	LEU	0	-0.074	0.099	27.956	0.000	0.000	0.000	0.000	0.000	0.000
47	A	350	GLY	0	0.028	-0.101	31.119	0.009	0.009	0.000	0.000	0.000	0.000
48	A	351	MET	0	0.032	-0.003	32.359	0.008	0.008	0.000	0.000	0.000	0.000
49	A	351	MET	0	-0.079	0.098	34.938	0.001	0.001	0.000	0.000	0.000	0.000
50	A	352	ILE	0	0.064	-0.108	35.006	0.006	0.006	0.000	0.000	0.000	0.000
51	A	352	ILE	0	-0.122	0.115	34.389	0.000	0.000	0.000	0.000	0.000	0.000
52	A	353	PRO	0	-0.039	-0.136	36.005	0.002	0.002	0.000	0.000	0.000	0.000
53	A	354	GLY	0	0.056	0.021	36.473	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	355	PHE	0	0.021	-0.026	32.286	0.008	0.008	0.000	0.000	0.000	0.000
55	A	355	PHE	0	-0.050	0.134	30.260	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	356	GLY	0	0.000	-0.118	31.624	0.003	0.003	0.000	0.000	0.000	0.000
57	A	357	THR	0	0.055	0.017	32.531	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	357	THR	0	-0.061	0.040	34.254	0.002	0.002	0.000	0.000	0.000	0.000
59	A	358	ASP	0	0.085	-0.060	30.631	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	358	ASP	-1	-0.929	-0.811	29.809	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	359	PHE	0	0.154	-0.053	28.263	0.000	0.000	0.000	0.000	0.000	0.000
62	A	359	PHE	0	-0.097	0.080	26.577	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	360	MET	0	-0.012	-0.111	24.126	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	360	MET	0	-0.116	0.090	22.482	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	361	SER	0	0.068	-0.086	24.030	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	361	SER	0	-0.069	0.046	27.207	0.006	0.006	0.000	0.000	0.000	0.000
67	A	362	LYS	0	0.159	-0.060	22.891	0.004	0.004	0.000	0.000	0.000	0.000
68	A	362	LYS	1	0.722	0.996	22.473	0.047	0.047	0.000	0.000	0.000	0.000
69	A	363	GLY	0	-0.034	-0.125	23.135	0.012	0.012	0.000	0.000	0.000	0.000
70	A	364	ASN	0	0.080	0.065	24.505	0.015	0.015	0.000	0.000	0.000	0.000
71	A	364	ASN	0	-0.079	0.072	26.632	0.007	0.007	0.000	0.000	0.000	0.000
72	A	365	GLU	0	0.141	-0.103	21.144	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	365	GLU	-1	-0.853	-0.778	20.329	-0.078	-0.078	0.000	0.000	0.000	0.000
74	A	366	GLN	0	0.094	-0.068	21.489	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	366	GLN	0	-0.069	0.094	18.548	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	367	GLU	0	0.032	-0.155	22.347	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	367	GLU	-1	-0.879	-0.781	25.203	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	368	SER	0	0.003	-0.121	25.233	0.004	0.004	0.000	0.000	0.000	0.000
79	A	368	SER	0	-0.035	0.058	24.385	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	369	MET	0	0.110	-0.101	21.727	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	369	MET	0	-0.098	0.104	18.150	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	370	ALA	0	0.094	-0.096	23.176	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	370	ALA	0	-0.089	0.106	25.180	0.003	0.003	0.000	0.000	0.000	0.000
84	A	371	ARG	0	0.026	-0.122	25.599	0.005	0.005	0.000	0.000	0.000	0.000
85	A	371	ARG	1	0.771	1.035	27.972	0.039	0.039	0.000	0.000	0.000	0.000
86	A	372	LEU	0	0.059	-0.098	25.587	0.007	0.007	0.000	0.000	0.000	0.000
87	A	372	LEU	0	-0.050	0.109	23.775	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	373	LYS	0	0.154	-0.059	24.684	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	373	LYS	1	0.843	1.064	23.325	0.033	0.033	0.000	0.000	0.000	0.000
90	A	374	LYS	0	0.062	-0.092	25.756	0.004	0.004	0.000	0.000	0.000	0.000
91	A	374	LYS	1	0.795	1.000	29.819	0.026	0.026	0.000	0.000	0.000	0.000
92	A	375	LEU	0	0.085	-0.105	29.446	0.006	0.006	0.000	0.000	0.000	0.000
93	A	375	LEU	0	-0.079	0.105	29.791	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	376	MET	0	0.122	-0.091	27.087	0.002	0.002	0.000	0.000	0.000	0.000
95	A	376	MET	0	-0.114	0.093	23.039	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	377	THR	0	-0.013	-0.040	28.616	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	377	THR	0	-0.044	0.033	28.261	0.003	0.003	0.000	0.000	0.000	0.000
98	A	378	ILE	0	0.148	-0.060	30.169	0.006	0.006	0.000	0.000	0.000	0.000
99	A	378	ILE	0	-0.116	0.053	33.146	0.001	0.001	0.000	0.000	0.000	0.000
100	A	379	MET	0	0.084	-0.105	31.719	0.006	0.006	0.000	0.000	0.000	0.000
101	A	379	MET	0	-0.105	0.078	30.701	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	380	ASP	0	0.065	-0.100	30.348	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	380	ASP	-1	-0.966	-0.843	28.257	-0.065	-0.065	0.000	0.000	0.000	0.000
104	A	381	SER	0	0.033	-0.067	31.343	0.003	0.003	0.000	0.000	0.000	0.000
105	A	381	SER	0	-0.043	0.071	34.056	0.004	0.004	0.000	0.000	0.000	0.000
106	A	382	MET	0	0.065	-0.095	34.726	0.007	0.007	0.000	0.000	0.000	0.000
107	A	382	MET	0	-0.134	0.073	35.034	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	383	ASN	0	0.052	-0.040	35.885	0.001	0.001	0.000	0.000	0.000	0.000
109	A	383	ASN	0	-0.118	0.015	38.644	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	384	ASP	0	0.138	-0.115	35.945	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	384	ASP	-1	-0.888	-0.802	35.537	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	385	GLN	0	0.130	-0.061	36.947	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	385	GLN	0	-0.103	0.086	41.597	0.004	0.004	0.000	0.000	0.000	0.000
114	A	386	GLU	0	0.020	-0.121	39.200	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	386	GLU	-1	-0.832	-0.741	38.592	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	387	LEU	0	0.029	-0.114	34.697	0.002	0.002	0.000	0.000	0.000	0.000
117	A	387	LEU	0	-0.082	0.102	32.574	0.000	0.000	0.000	0.000	0.000	0.000
118	A	388	ASP	0	0.143	-0.102	35.491	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	388	ASP	-1	-1.016	-0.840	34.358	-0.103	-0.103	0.000	0.000	0.000	0.000
120	A	389	SER	0	-0.013	-0.093	36.675	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	389	SER	0	-0.052	0.040	40.366	0.001	0.001	0.000	0.000	0.000	0.000
122	A	390	THR	0	0.003	-0.073	39.004	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	390	THR	0	-0.033	0.056	40.587	0.002	0.002	0.000	0.000	0.000	0.000
124	A	391	ASP	0	0.091	-0.089	40.628	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	391	ASP	-1	-0.963	-0.842	43.006	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	392	GLY	0	0.086	-0.055	39.589	0.004	0.004	0.000	0.000	0.000	0.000
127	A	393	ALA	0	0.120	0.004	40.613	0.005	0.005	0.000	0.000	0.000	0.000
128	A	393	ALA	0	-0.067	0.121	41.808	0.000	0.000	0.000	0.000	0.000	0.000
129	A	394	LYS	0	0.016	-0.104	42.793	0.005	0.005	0.000	0.000	0.000	0.000
130	A	394	LYS	1	0.846	1.045	45.490	0.056	0.056	0.000	0.000	0.000	0.000
131	A	395	VAL	0	0.029	-0.140	43.804	0.002	0.002	0.000	0.000	0.000	0.000
132	A	395	VAL	0	-0.059	0.119	42.652	0.000	0.000	0.000	0.000	0.000	0.000
133	A	396	PHE	0	0.071	-0.095	43.829	0.003	0.003	0.000	0.000	0.000	0.000
134	A	396	PHE	0	-0.069	0.098	39.337	0.001	0.001	0.000	0.000	0.000	0.000
135	A	397	SER	0	0.037	-0.093	44.906	0.004	0.004	0.000	0.000	0.000	0.000
136	A	397	SER	0	-0.037	0.074	47.462	0.000	0.000	0.000	0.000	0.000	0.000
137	A	398	LYS	0	0.070	-0.094	48.062	0.003	0.003	0.000	0.000	0.000	0.000
138	A	398	LYS	1	0.871	1.074	48.383	0.048	0.048	0.000	0.000	0.000	0.000
139	A	399	GLN	0	-0.019	-0.086	48.476	0.002	0.002	0.000	0.000	0.000	0.000
140	A	399	GLN	0	-0.028	0.119	47.792	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	400	PRO	0	0.109	-0.066	47.493	0.000	0.000	0.000	0.000	0.000	0.000
142	A	401	GLY	0	0.011	-0.003	46.927	0.001	0.001	0.000	0.000	0.000	0.000
143	A	402	ARG	0	0.052	-0.024	44.221	0.003	0.003	0.000	0.000	0.000	0.000
144	A	402	ARG	1	0.733	0.965	43.013	0.045	0.045	0.000	0.000	0.000	0.000
145	A	403	ILE	0	0.118	-0.063	42.455	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	403	ILE	0	-0.065	0.102	42.728	0.000	0.000	0.000	0.000	0.000	0.000
147	A	404	GLN	0	0.173	-0.059	42.353	0.000	0.000	0.000	0.000	0.000	0.000
148	A	404	GLN	0	-0.130	0.078	45.860	0.001	0.001	0.000	0.000	0.000	0.000
149	A	405	ARG	0	0.045	-0.119	42.867	0.004	0.004	0.000	0.000	0.000	0.000
150	A	405	ARG	1	0.652	0.929	38.869	0.039	0.039	0.000	0.000	0.000	0.000
151	A	406	VAL	0	0.080	-0.097	38.776	0.003	0.003	0.000	0.000	0.000	0.000
152	A	406	VAL	0	-0.091	0.103	37.034	0.000	0.000	0.000	0.000	0.000	0.000
153	A	407	ALA	0	0.180	-0.034	38.242	0.000	0.000	0.000	0.000	0.000	0.000
154	A	407	ALA	0	-0.122	0.069	41.571	0.000	0.000	0.000	0.000	0.000	0.000
155	A	408	ARG	0	0.024	-0.099	39.273	0.002	0.002	0.000	0.000	0.000	0.000
156	A	408	ARG	1	0.864	1.038	42.378	0.008	0.008	0.000	0.000	0.000	0.000
157	A	409	GLY	0	-0.061	-0.116	37.991	0.004	0.004	0.000	0.000	0.000	0.000
158	A	410	SER	0	0.046	0.025	34.673	0.003	0.003	0.000	0.000	0.000	0.000
159	A	410	SER	0	-0.050	0.071	34.331	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	411	GLY	0	-0.043	-0.114	34.962	0.002	0.002	0.000	0.000	0.000	0.000
161	A	412	VAL	0	0.034	0.005	37.073	0.005	0.005	0.000	0.000	0.000	0.000
162	A	412	VAL	0	-0.090	0.102	35.936	0.000	0.000	0.000	0.000	0.000	0.000
163	A	413	SER	0	0.078	-0.086	38.200	0.000	0.000	0.000	0.000	0.000	0.000
164	A	413	SER	0	-0.079	0.039	40.719	0.000	0.000	0.000	0.000	0.000	0.000
165	A	414	THR	0	0.103	-0.079	40.554	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	414	THR	0	-0.045	0.070	44.092	0.001	0.001	0.000	0.000	0.000	0.000
167	A	415	ARG	0	0.080	-0.077	42.642	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	415	ARG	1	0.766	1.000	39.742	0.025	0.025	0.000	0.000	0.000	0.000
169	A	416	ASP	0	0.059	-0.110	38.025	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	416	ASP	-1	-0.794	-0.753	36.981	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	417	VAL	0	0.090	-0.071	37.913	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	417	VAL	0	-0.072	0.104	38.463	0.000	0.000	0.000	0.000	0.000	0.000
173	A	418	GLN	0	0.113	-0.087	39.350	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	418	GLN	0	-0.101	0.085	43.152	0.002	0.002	0.000	0.000	0.000	0.000
175	A	419	GLU	0	0.053	-0.091	38.913	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	419	GLU	-1	-0.931	-0.798	36.469	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	420	LEU	0	0.180	-0.075	36.067	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	420	LEU	0	-0.105	0.114	33.210	0.000	0.000	0.000	0.000	0.000	0.000
179	A	421	LEU	0	0.075	-0.116	36.807	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	421	LEU	0	-0.088	0.104	38.654	0.000	0.000	0.000	0.000	0.000	0.000
181	A	422	THR	0	-0.005	-0.103	39.390	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	422	THR	0	-0.092	0.033	40.950	0.001	0.001	0.000	0.000	0.000	0.000
183	A	423	GLN	0	0.070	-0.107	36.487	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	423	GLN	0	-0.103	0.090	35.074	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	424	TYR	0	0.123	-0.063	35.787	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	424	TYR	0	-0.104	0.102	35.200	0.003	0.003	0.000	0.000	0.000	0.000
187	A	425	THR	0	0.093	-0.079	36.772	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	425	THR	0	-0.066	0.057	41.561	0.002	0.002	0.000	0.000	0.000	0.000
189	A	426	LYS	0	0.052	-0.089	39.447	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	426	LYS	1	0.779	1.031	38.382	0.062	0.062	0.000	0.000	0.000	0.000
191	A	427	PHE	0	0.165	-0.057	35.079	0.000	0.000	0.000	0.000	0.000	0.000
192	A	427	PHE	0	-0.113	0.077	30.975	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	428	ALA	0	0.106	-0.099	36.376	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	428	ALA	0	-0.083	0.100	37.880	0.001	0.001	0.000	0.000	0.000	0.000
195	A	429	GLN	0	-0.022	-0.112	38.070	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	429	GLN	0	-0.066	0.073	41.258	0.002	0.002	0.000	0.000	0.000	0.000
197	A	430	MET	0	0.021	-0.098	38.105	0.004	0.004	0.000	0.000	0.000	0.000
198	A	430	MET	0	-0.095	0.090	36.854	0.001	0.001	0.000	0.000	0.000	0.000
199	A	431	VAL	0	-0.064	-0.119	35.476	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	431	VAL	0	0.039	0.023	33.664	-0.002	-0.002	0.000	0.000	0.000	0.000

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