FMO DATABASE

FMODB ID: GN3Z1

Calculation Name: 3V42-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V42

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NFG4

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2299646.71888
FMO2-HF: Nuclear repulsion	2219904.070431
FMO2-HF: Total energy	-79742.648449
FMO2-MP2: Total energy	-79973.99869

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:343:LEU)

Summations of interaction energy for fragment #1(A:343:LEU)

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.
-0.345	3.027	0.081	-1.316	-2.137	0

Interaction energy analysis for fragmet #1(A:343:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.002

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	345	VAL	0	0.034	0.014	2.793	-1.493	1.149	0.060	-1.129	-1.573	-0.001
4	A	346	PHE	0	-0.004	-0.022	5.131	-0.195	-0.153	-0.001	-0.006	-0.035	0.000
5	A	347	LYS	1	0.908	0.945	3.069	1.066	1.547	0.024	-0.137	-0.368	0.001
6	A	348	SER	0	0.052	0.022	8.894	0.069	0.069	0.000	0.000	0.000	0.000
7	A	349	LEU	0	0.090	0.042	12.631	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	350	ARG	1	0.843	0.931	14.773	0.155	0.155	0.000	0.000	0.000	0.000
9	A	351	HIS	0	0.013	0.023	7.200	0.033	0.033	0.000	0.000	0.000	0.000
10	A	352	MET	0	0.017	0.018	12.170	0.008	0.008	0.000	0.000	0.000	0.000
11	A	353	ARG	1	0.944	0.972	13.810	0.139	0.139	0.000	0.000	0.000	0.000
12	A	354	GLN	0	-0.070	-0.037	12.596	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	355	VAL	0	-0.026	-0.016	10.378	0.008	0.008	0.000	0.000	0.000	0.000
14	A	356	LEU	0	-0.009	0.011	13.616	0.025	0.025	0.000	0.000	0.000	0.000
15	A	357	GLY	0	0.053	0.040	16.661	0.019	0.019	0.000	0.000	0.000	0.000
16	A	358	ALA	0	-0.035	-0.027	19.160	0.004	0.004	0.000	0.000	0.000	0.000
17	A	359	PRO	0	0.027	0.002	22.178	0.001	0.001	0.000	0.000	0.000	0.000
18	A	360	SER	0	0.053	0.029	20.549	0.007	0.007	0.000	0.000	0.000	0.000
19	A	361	PHE	0	0.012	0.002	17.889	0.002	0.002	0.000	0.000	0.000	0.000
20	A	362	ARG	1	0.845	0.914	21.060	0.059	0.059	0.000	0.000	0.000	0.000
21	A	363	MET	0	0.048	0.042	24.502	0.004	0.004	0.000	0.000	0.000	0.000
22	A	364	LEU	0	-0.012	-0.013	17.711	0.003	0.003	0.000	0.000	0.000	0.000
23	A	365	ALA	0	-0.002	-0.025	21.795	0.003	0.003	0.000	0.000	0.000	0.000
24	A	366	TRP	0	-0.027	0.000	22.909	0.003	0.003	0.000	0.000	0.000	0.000
25	A	367	HIS	0	0.069	0.032	24.663	0.004	0.004	0.000	0.000	0.000	0.000
26	A	368	VAL	0	-0.036	-0.011	20.588	0.003	0.003	0.000	0.000	0.000	0.000
27	A	369	LEU	0	-0.054	-0.027	23.734	0.004	0.004	0.000	0.000	0.000	0.000
28	A	370	MET	0	-0.035	-0.019	26.382	0.003	0.003	0.000	0.000	0.000	0.000
29	A	371	GLY	0	-0.020	-0.016	27.053	0.003	0.003	0.000	0.000	0.000	0.000
30	A	372	ASN	0	-0.037	-0.019	27.407	0.007	0.007	0.000	0.000	0.000	0.000
31	A	373	GLN	0	-0.056	-0.003	24.585	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	374	VAL	0	-0.017	-0.011	19.467	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	375	ILE	0	-0.020	-0.012	20.748	0.005	0.005	0.000	0.000	0.000	0.000
34	A	376	TRP	0	0.032	0.017	13.131	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	377	LYS	1	0.874	0.962	17.441	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	378	SER	0	0.077	0.031	12.103	0.012	0.012	0.000	0.000	0.000	0.000
37	A	379	ARG	1	0.975	1.004	13.082	-0.337	-0.337	0.000	0.000	0.000	0.000
38	A	380	ASP	-1	-0.864	-0.920	7.842	1.150	1.150	0.000	0.000	0.000	0.000
39	A	381	VAL	0	0.030	0.025	10.456	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	382	ASP	-1	-0.826	-0.926	6.095	0.772	0.772	0.000	0.000	0.000	0.000
41	A	383	LEU	0	-0.081	-0.017	7.171	-0.281	-0.281	0.000	0.000	0.000	0.000
42	A	384	VAL	0	0.031	0.026	8.007	-0.160	-0.160	0.000	0.000	0.000	0.000
43	A	385	GLN	0	0.025	0.022	9.739	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	386	SER	0	-0.047	-0.050	7.151	-0.120	-0.120	0.000	0.000	0.000	0.000
45	A	387	ALA	0	0.033	0.013	9.278	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	388	PHE	0	0.001	-0.018	12.166	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	389	GLU	-1	-0.940	-0.966	11.320	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	390	VAL	0	0.018	0.011	11.372	0.003	0.003	0.000	0.000	0.000	0.000
49	A	391	LEU	0	-0.008	-0.006	14.016	0.017	0.017	0.000	0.000	0.000	0.000
50	A	392	ARG	1	0.948	0.990	16.338	0.075	0.075	0.000	0.000	0.000	0.000
51	A	393	THR	0	-0.077	-0.038	16.563	0.012	0.012	0.000	0.000	0.000	0.000
52	A	394	MET	0	0.001	-0.009	19.302	0.004	0.004	0.000	0.000	0.000	0.000
53	A	395	LEU	0	-0.012	0.012	22.038	0.007	0.007	0.000	0.000	0.000	0.000
54	A	396	PRO	0	0.003	0.011	23.662	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	397	VAL	0	0.025	-0.009	22.719	0.002	0.002	0.000	0.000	0.000	0.000
56	A	398	GLY	0	0.007	0.003	24.636	0.003	0.003	0.000	0.000	0.000	0.000
57	A	399	CYS	0	-0.033	0.002	26.347	0.003	0.003	0.000	0.000	0.000	0.000
58	A	400	VAL	0	-0.035	-0.002	20.374	0.000	0.000	0.000	0.000	0.000	0.000
59	A	401	ARG	1	0.903	0.954	23.671	0.009	0.009	0.000	0.000	0.000	0.000
60	A	402	ILE	0	0.011	0.003	17.637	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	403	ILE	0	0.012	0.009	20.913	0.005	0.005	0.000	0.000	0.000	0.000
62	A	404	PRO	0	0.020	0.003	15.692	0.002	0.002	0.000	0.000	0.000	0.000
63	A	405	TYR	0	-0.042	-0.075	14.877	0.019	0.019	0.000	0.000	0.000	0.000
64	A	406	SER	0	0.036	0.037	17.455	0.008	0.008	0.000	0.000	0.000	0.000
65	A	407	SER	0	-0.011	-0.018	20.722	0.007	0.007	0.000	0.000	0.000	0.000
66	A	408	GLN	0	-0.028	-0.016	22.913	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	409	TYR	0	-0.004	-0.031	24.856	0.001	0.001	0.000	0.000	0.000	0.000
68	A	410	GLU	-1	-0.790	-0.875	25.288	0.037	0.037	0.000	0.000	0.000	0.000
69	A	411	GLU	-1	-0.796	-0.913	26.978	0.012	0.012	0.000	0.000	0.000	0.000
70	A	412	ALA	0	0.044	0.017	28.091	0.000	0.000	0.000	0.000	0.000	0.000
71	A	413	TYR	0	-0.010	-0.018	28.931	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	414	ARG	1	0.799	0.882	27.603	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	415	CYS	0	-0.053	-0.001	23.413	0.002	0.002	0.000	0.000	0.000	0.000
74	A	416	ASN	0	0.043	0.011	24.321	0.003	0.003	0.000	0.000	0.000	0.000
75	A	417	PHE	0	-0.028	0.011	18.634	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	418	LEU	0	0.060	0.013	20.551	0.006	0.006	0.000	0.000	0.000	0.000
77	A	419	GLY	0	0.021	0.017	16.997	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	420	LEU	0	-0.047	-0.027	17.666	0.004	0.004	0.000	0.000	0.000	0.000
79	A	421	SER	0	0.042	0.020	17.523	0.020	0.020	0.000	0.000	0.000	0.000
80	A	422	PRO	0	0.015	-0.006	17.245	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	423	HIS	0	0.002	-0.026	19.719	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	424	VAL	0	-0.011	0.031	22.004	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	425	GLN	0	-0.007	-0.017	24.334	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	426	ILE	0	-0.014	-0.001	23.558	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	427	PRO	0	0.038	0.034	27.886	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	428	PRO	0	0.046	0.003	31.159	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	429	HIS	0	-0.017	-0.018	33.076	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	430	VAL	0	-0.001	0.005	27.377	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	431	LEU	0	-0.035	-0.010	27.659	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	432	SER	0	-0.029	-0.010	30.029	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	433	SER	0	0.008	0.023	30.784	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	434	GLU	-1	-0.889	-0.945	30.938	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	435	PHE	0	-0.101	-0.065	30.741	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	436	ALA	0	-0.028	-0.015	26.615	0.001	0.001	0.000	0.000	0.000	0.000
95	A	437	VAL	0	-0.014	0.024	22.247	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	438	ILE	0	0.028	0.014	21.958	0.004	0.004	0.000	0.000	0.000	0.000
97	A	439	VAL	0	-0.024	-0.017	16.614	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	440	GLU	-1	-0.912	-0.963	18.334	0.059	0.059	0.000	0.000	0.000	0.000
99	A	441	VAL	0	-0.044	-0.022	12.622	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	442	HIS	0	0.006	0.009	15.881	0.046	0.046	0.000	0.000	0.000	0.000
101	A	443	ALA	0	-0.057	-0.037	13.435	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	444	ALA	0	0.036	0.021	13.215	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	445	ALA	0	-0.018	-0.005	14.853	0.014	0.014	0.000	0.000	0.000	0.000
104	A	459	SER	0	0.010	0.012	4.371	0.001	0.127	-0.001	-0.012	-0.113	0.000
105	A	460	LEU	0	-0.046	-0.053	4.311	-0.500	-0.419	-0.001	-0.032	-0.048	0.000
106	A	461	SER	0	0.041	0.022	7.144	0.098	0.098	0.000	0.000	0.000	0.000
107	A	462	LYS	1	0.934	0.992	6.919	-0.510	-0.510	0.000	0.000	0.000	0.000
108	A	463	TYR	0	-0.104	-0.062	7.762	0.069	0.069	0.000	0.000	0.000	0.000
109	A	464	GLU	-1	-0.908	-0.939	11.743	-0.072	-0.072	0.000	0.000	0.000	0.000
110	A	465	PHE	0	-0.021	-0.032	11.022	0.020	0.020	0.000	0.000	0.000	0.000
111	A	466	VAL	0	0.008	0.007	16.635	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	467	VAL	0	0.008	0.002	19.596	0.006	0.006	0.000	0.000	0.000	0.000
113	A	468	THR	0	-0.035	-0.013	22.023	0.001	0.001	0.000	0.000	0.000	0.000
114	A	469	SER	0	-0.001	-0.033	25.386	0.000	0.000	0.000	0.000	0.000	0.000
115	A	470	GLY	0	0.040	0.047	28.047	0.000	0.000	0.000	0.000	0.000	0.000
116	A	471	SER	0	-0.053	-0.049	31.748	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	472	PRO	0	0.021	0.036	32.169	0.001	0.001	0.000	0.000	0.000	0.000
118	A	473	VAL	0	0.020	0.022	35.218	0.002	0.002	0.000	0.000	0.000	0.000
119	A	474	ALA	0	-0.033	-0.026	37.208	0.000	0.000	0.000	0.000	0.000	0.000
120	A	475	ALA	0	0.009	-0.017	32.729	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	476	ASP	-1	-0.862	-0.928	29.172	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	477	ARG	1	0.887	0.942	32.338	0.027	0.027	0.000	0.000	0.000	0.000
123	A	478	VAL	0	0.041	0.009	32.542	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	479	GLY	0	-0.031	0.032	33.080	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	480	PRO	0	0.069	0.020	29.768	0.000	0.000	0.000	0.000	0.000	0.000
126	A	481	THR	0	0.034	-0.021	31.208	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	482	ILE	0	-0.012	-0.003	27.370	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	483	LEU	0	0.062	0.041	25.337	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	484	ASN	0	0.035	0.032	26.800	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	485	LYS	1	0.909	0.956	27.917	0.045	0.045	0.000	0.000	0.000	0.000
131	A	486	ILE	0	0.051	0.020	22.421	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	487	GLU	-1	-0.889	-0.939	23.193	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	488	ALA	0	-0.010	-0.013	23.667	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	489	ALA	0	0.013	0.003	23.334	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	490	LEU	0	-0.034	-0.022	18.383	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	491	THR	0	-0.048	-0.015	19.870	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	492	ASN	0	-0.045	-0.012	22.034	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	493	GLN	0	0.046	-0.017	16.947	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	494	ASN	0	-0.016	-0.005	19.967	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	495	LEU	0	-0.035	0.031	20.882	0.004	0.004	0.000	0.000	0.000	0.000
141	A	496	SER	0	0.049	0.016	19.152	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	497	VAL	0	0.062	-0.003	14.132	0.000	0.000	0.000	0.000	0.000	0.000
143	A	498	ASP	-1	-0.792	-0.891	17.533	-0.112	-0.112	0.000	0.000	0.000	0.000
144	A	499	VAL	0	-0.095	-0.027	20.249	0.008	0.008	0.000	0.000	0.000	0.000
145	A	500	VAL	0	-0.062	-0.035	18.828	0.005	0.005	0.000	0.000	0.000	0.000
146	A	501	ASP	-1	-0.879	-0.934	17.682	-0.149	-0.149	0.000	0.000	0.000	0.000
147	A	502	GLN	0	-0.021	-0.019	20.525	0.006	0.006	0.000	0.000	0.000	0.000
148	A	503	ALA	0	0.011	-0.003	24.020	0.007	0.007	0.000	0.000	0.000	0.000
149	A	504	LEU	0	-0.010	-0.002	20.538	0.007	0.007	0.000	0.000	0.000	0.000
150	A	505	VAL	0	-0.021	-0.012	23.060	0.006	0.006	0.000	0.000	0.000	0.000
151	A	506	ALA	0	0.041	0.019	25.310	0.006	0.006	0.000	0.000	0.000	0.000
152	A	507	LEU	0	-0.014	-0.001	26.546	0.005	0.005	0.000	0.000	0.000	0.000
153	A	508	LYS	1	0.853	0.927	22.476	0.077	0.077	0.000	0.000	0.000	0.000
154	A	509	GLU	-1	-0.931	-0.965	27.948	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	510	GLU	-1	-0.923	-0.952	30.558	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	511	TRP	0	0.024	-0.021	30.805	0.005	0.005	0.000	0.000	0.000	0.000
157	A	512	MET	0	0.007	-0.005	30.171	0.004	0.004	0.000	0.000	0.000	0.000
158	A	513	ASN	0	-0.050	-0.020	32.773	0.005	0.005	0.000	0.000	0.000	0.000
159	A	514	LYS	1	0.880	0.961	35.579	0.038	0.038	0.000	0.000	0.000	0.000
160	A	515	VAL	0	0.010	0.020	33.577	0.002	0.002	0.000	0.000	0.000	0.000
161	A	516	LYS	1	0.955	0.981	33.702	0.032	0.032	0.000	0.000	0.000	0.000
162	A	517	VAL	0	-0.040	-0.014	38.575	0.002	0.002	0.000	0.000	0.000	0.000
163	A	518	LEU	0	0.013	0.005	39.362	0.002	0.002	0.000	0.000	0.000	0.000
164	A	519	PHE	0	0.043	0.016	39.879	0.001	0.001	0.000	0.000	0.000	0.000
165	A	520	LYS	1	0.892	0.939	41.792	0.018	0.018	0.000	0.000	0.000	0.000
166	A	521	PHE	0	-0.002	-0.005	44.331	0.001	0.001	0.000	0.000	0.000	0.000
167	A	522	THR	0	-0.048	-0.023	44.096	0.001	0.001	0.000	0.000	0.000	0.000
168	A	523	LYS	1	0.943	0.989	45.158	0.015	0.015	0.000	0.000	0.000	0.000
169	A	524	VAL	0	0.011	-0.002	47.942	0.000	0.000	0.000	0.000	0.000	0.000
170	A	525	ASP	-1	-0.823	-0.880	51.414	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	526	SER	0	-0.041	-0.030	52.673	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	527	ARG	1	0.858	0.922	52.319	0.012	0.012	0.000	0.000	0.000	0.000
173	A	528	PRO	0	-0.046	-0.004	53.697	0.000	0.000	0.000	0.000	0.000	0.000
174	A	529	LYS	1	0.913	0.924	48.561	0.011	0.011	0.000	0.000	0.000	0.000
175	A	530	GLU	-1	-0.835	-0.923	49.752	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	531	ASP	-1	-0.787	-0.904	50.682	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	532	THR	0	-0.071	-0.027	45.614	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	533	GLN	0	0.027	0.006	43.610	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	534	LYS	1	0.900	0.948	46.417	0.013	0.013	0.000	0.000	0.000	0.000
180	A	535	LEU	0	0.010	0.012	44.563	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	536	LEU	0	-0.005	-0.015	40.880	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	537	SER	0	-0.029	-0.009	42.490	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	538	ILE	0	0.019	0.014	44.108	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	539	LEU	0	-0.063	-0.022	40.345	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	540	GLY	0	0.001	0.004	39.400	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	541	ALA	0	-0.040	-0.042	37.974	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	542	SER	0	-0.021	-0.003	39.202	0.000	0.000	0.000	0.000	0.000	0.000
188	A	543	GLU	-1	-0.868	-0.929	38.641	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	544	GLU	-1	-0.936	-0.970	38.028	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	545	ASP	-1	-0.739	-0.890	33.801	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	546	ASN	0	-0.004	-0.009	34.629	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	547	VAL	0	-0.005	0.002	35.860	0.000	0.000	0.000	0.000	0.000	0.000
193	A	548	LYS	1	0.943	0.968	34.755	0.020	0.020	0.000	0.000	0.000	0.000
194	A	549	LEU	0	0.063	0.035	29.497	0.001	0.001	0.000	0.000	0.000	0.000
195	A	550	LEU	0	-0.050	-0.027	32.845	0.000	0.000	0.000	0.000	0.000	0.000
196	A	551	LYS	1	0.953	0.985	35.176	0.015	0.015	0.000	0.000	0.000	0.000
197	A	552	PHE	0	0.001	0.022	27.389	0.002	0.002	0.000	0.000	0.000	0.000
198	A	553	TRP	0	0.035	0.000	26.992	0.000	0.000	0.000	0.000	0.000	0.000
199	A	554	MET	0	-0.042	-0.013	31.738	0.000	0.000	0.000	0.000	0.000	0.000
200	A	555	THR	0	-0.077	-0.044	31.509	0.001	0.001	0.000	0.000	0.000	0.000
201	A	556	GLY	0	-0.012	0.005	30.421	0.001	0.001	0.000	0.000	0.000	0.000
202	A	557	LEU	0	-0.066	-0.043	31.150	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	558	SER	0	0.004	0.015	34.328	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:343:LEU)