FMO DATABASE

FMODB ID: 82Y4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2299753.320305
FMO2-HF: Nuclear repulsion	2220008.215884
FMO2-HF: Total energy	-79745.104422
FMO2-MP2: Total energy	-79976.65806

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.
-0.273	3.27	0.067	-1.388	-2.219	0.001

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 : 0.023 / q_NPA : 0.001

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	0.035	0.014	2.987	-1.669	1.022	0.042	-1.136	-1.597	0.000
4	A	346	PHE	0	0.023	-0.010	5.100	-0.214	-0.168	-0.001	-0.006	-0.038	0.000
5	A	347	LYS	1	0.853	0.920	3.169	1.605	2.216	0.028	-0.205	-0.433	0.001
6	A	348	SER	0	0.062	0.030	8.851	0.071	0.071	0.000	0.000	0.000	0.000
7	A	349	LEU	0	0.075	0.036	12.540	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	350	ARG	1	0.841	0.924	14.722	0.172	0.172	0.000	0.000	0.000	0.000
9	A	351	HIS	0	0.001	0.009	7.525	0.014	0.014	0.000	0.000	0.000	0.000
10	A	352	MET	0	0.004	0.018	12.065	0.014	0.014	0.000	0.000	0.000	0.000
11	A	353	ARG	1	0.836	0.900	13.704	0.140	0.140	0.000	0.000	0.000	0.000
12	A	354	GLN	0	-0.051	-0.028	12.686	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	355	VAL	0	-0.036	-0.019	10.380	0.009	0.009	0.000	0.000	0.000	0.000
14	A	356	LEU	0	-0.010	0.010	13.687	0.028	0.028	0.000	0.000	0.000	0.000
15	A	357	GLY	0	0.052	0.036	16.736	0.020	0.020	0.000	0.000	0.000	0.000
16	A	358	ALA	0	-0.035	-0.022	19.230	0.003	0.003	0.000	0.000	0.000	0.000
17	A	359	PRO	0	0.041	0.005	22.124	0.001	0.001	0.000	0.000	0.000	0.000
18	A	360	SER	0	0.040	0.022	20.457	0.007	0.007	0.000	0.000	0.000	0.000
19	A	361	PHE	0	0.013	-0.001	17.513	0.002	0.002	0.000	0.000	0.000	0.000
20	A	362	ARG	1	0.836	0.912	20.961	0.061	0.061	0.000	0.000	0.000	0.000
21	A	363	MET	0	0.030	0.031	24.398	0.004	0.004	0.000	0.000	0.000	0.000
22	A	364	LEU	0	-0.002	-0.010	17.700	0.003	0.003	0.000	0.000	0.000	0.000
23	A	365	ALA	0	-0.005	-0.019	21.761	0.003	0.003	0.000	0.000	0.000	0.000
24	A	366	TRP	0	-0.026	-0.005	22.886	0.003	0.003	0.000	0.000	0.000	0.000
25	A	367	HIS	0	0.068	0.028	24.661	0.004	0.004	0.000	0.000	0.000	0.000
26	A	368	VAL	0	-0.034	-0.013	20.438	0.003	0.003	0.000	0.000	0.000	0.000
27	A	369	LEU	0	-0.049	-0.025	23.711	0.004	0.004	0.000	0.000	0.000	0.000
28	A	370	MET	0	-0.042	-0.021	26.365	0.003	0.003	0.000	0.000	0.000	0.000
29	A	371	GLY	0	-0.016	-0.015	27.027	0.004	0.004	0.000	0.000	0.000	0.000
30	A	372	ASN	0	-0.035	-0.007	27.336	0.006	0.006	0.000	0.000	0.000	0.000
31	A	373	GLN	0	-0.057	-0.016	24.330	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	374	VAL	0	-0.011	-0.009	19.422	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	375	ILE	0	-0.021	-0.012	20.721	0.005	0.005	0.000	0.000	0.000	0.000
34	A	376	TRP	0	0.033	0.018	13.317	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	377	LYS	1	0.828	0.913	17.394	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	378	SER	0	0.070	0.024	12.071	0.014	0.014	0.000	0.000	0.000	0.000
37	A	379	ARG	1	0.985	0.996	13.231	-0.384	-0.384	0.000	0.000	0.000	0.000
38	A	380	ASP	-1	-0.862	-0.890	7.973	1.185	1.185	0.000	0.000	0.000	0.000
39	A	381	VAL	0	0.049	0.031	10.471	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	382	ASP	-1	-0.837	-0.931	6.040	0.669	0.669	0.000	0.000	0.000	0.000
41	A	383	LEU	0	-0.082	-0.016	7.128	-0.299	-0.299	0.000	0.000	0.000	0.000
42	A	384	VAL	0	0.035	0.027	7.961	-0.165	-0.165	0.000	0.000	0.000	0.000
43	A	385	GLN	0	0.009	0.014	9.671	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	386	SER	0	-0.035	-0.052	7.125	-0.127	-0.127	0.000	0.000	0.000	0.000
45	A	387	ALA	0	0.027	0.010	9.259	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	388	PHE	0	0.012	-0.011	12.139	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	389	GLU	-1	-0.870	-0.920	11.327	-0.101	-0.101	0.000	0.000	0.000	0.000
48	A	390	VAL	0	0.025	0.016	11.321	0.003	0.003	0.000	0.000	0.000	0.000
49	A	391	LEU	0	-0.002	0.004	14.009	0.019	0.019	0.000	0.000	0.000	0.000
50	A	392	ARG	1	0.883	0.938	16.185	0.090	0.090	0.000	0.000	0.000	0.000
51	A	393	THR	0	-0.050	-0.031	16.469	0.014	0.014	0.000	0.000	0.000	0.000
52	A	394	MET	0	0.000	0.005	19.303	0.004	0.004	0.000	0.000	0.000	0.000
53	A	395	LEU	0	-0.012	0.017	22.033	0.008	0.008	0.000	0.000	0.000	0.000
54	A	396	PRO	0	0.015	0.013	23.661	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	397	VAL	0	0.012	-0.007	22.619	0.002	0.002	0.000	0.000	0.000	0.000
56	A	398	GLY	0	0.017	0.006	24.637	0.003	0.003	0.000	0.000	0.000	0.000
57	A	399	CYS	0	-0.030	0.007	26.245	0.003	0.003	0.000	0.000	0.000	0.000
58	A	400	VAL	0	-0.040	-0.006	20.453	0.000	0.000	0.000	0.000	0.000	0.000
59	A	401	ARG	1	0.886	0.947	23.659	0.009	0.009	0.000	0.000	0.000	0.000
60	A	402	ILE	0	0.008	-0.005	17.569	0.000	0.000	0.000	0.000	0.000	0.000
61	A	403	ILE	0	0.013	0.012	20.886	0.005	0.005	0.000	0.000	0.000	0.000
62	A	404	PRO	0	0.026	0.011	15.466	0.003	0.003	0.000	0.000	0.000	0.000
63	A	405	TYR	0	-0.029	-0.050	14.665	0.020	0.020	0.000	0.000	0.000	0.000
64	A	406	SER	0	0.024	0.025	17.419	0.008	0.008	0.000	0.000	0.000	0.000
65	A	407	SER	0	0.016	-0.008	20.679	0.010	0.010	0.000	0.000	0.000	0.000
66	A	408	GLN	0	-0.073	-0.046	22.871	0.000	0.000	0.000	0.000	0.000	0.000
67	A	409	TYR	0	0.005	-0.022	24.815	0.000	0.000	0.000	0.000	0.000	0.000
68	A	410	GLU	-1	-0.766	-0.839	25.330	0.040	0.040	0.000	0.000	0.000	0.000
69	A	411	GLU	-1	-0.777	-0.886	26.940	0.014	0.014	0.000	0.000	0.000	0.000
70	A	412	ALA	0	0.051	0.026	28.062	0.000	0.000	0.000	0.000	0.000	0.000
71	A	413	TYR	0	0.007	-0.008	28.902	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	414	ARG	1	0.786	0.863	27.634	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	415	CYS	0	-0.070	-0.009	23.375	0.002	0.002	0.000	0.000	0.000	0.000
74	A	416	ASN	0	0.048	0.008	24.369	0.003	0.003	0.000	0.000	0.000	0.000
75	A	417	PHE	0	-0.033	0.008	18.165	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	418	LEU	0	0.051	0.017	20.509	0.006	0.006	0.000	0.000	0.000	0.000
77	A	419	GLY	0	0.026	0.014	16.959	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	420	LEU	0	-0.048	-0.023	17.606	0.003	0.003	0.000	0.000	0.000	0.000
79	A	421	SER	0	0.027	0.014	17.474	0.023	0.023	0.000	0.000	0.000	0.000
80	A	422	PRO	0	0.006	-0.016	17.168	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	423	HIS	0	-0.003	-0.014	19.665	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	424	VAL	0	-0.023	0.020	22.023	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	425	GLN	0	-0.012	-0.013	24.283	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	426	ILE	0	-0.014	-0.005	23.391	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	427	PRO	0	0.030	0.024	27.836	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	428	PRO	0	0.059	0.014	31.111	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	429	HIS	0	-0.019	-0.024	32.749	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	430	VAL	0	-0.001	0.000	27.396	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	431	LEU	0	-0.040	-0.009	27.698	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	432	SER	0	-0.023	-0.017	29.981	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	433	SER	0	-0.014	0.010	30.603	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	434	GLU	-1	-0.920	-0.955	30.896	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	435	PHE	0	-0.057	-0.044	30.750	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	436	ALA	0	-0.036	-0.016	26.657	0.001	0.001	0.000	0.000	0.000	0.000
95	A	437	VAL	0	-0.002	0.034	22.329	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	438	ILE	0	0.032	0.019	22.122	0.004	0.004	0.000	0.000	0.000	0.000
97	A	439	VAL	0	-0.022	-0.014	16.671	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	440	GLU	-1	-0.811	-0.885	18.285	0.077	0.077	0.000	0.000	0.000	0.000
99	A	441	VAL	0	-0.044	-0.027	12.476	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	442	HIS	0	-0.017	-0.009	15.939	0.047	0.047	0.000	0.000	0.000	0.000
101	A	443	ALA	0	-0.066	-0.038	13.522	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	444	ALA	0	0.025	0.019	13.250	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	445	ALA	0	-0.031	-0.010	14.938	0.019	0.019	0.000	0.000	0.000	0.000
104	A	459	SER	0	0.025	0.017	4.390	-0.041	0.089	-0.001	-0.013	-0.115	0.000
105	A	460	LEU	0	-0.035	-0.042	4.392	-0.428	-0.363	-0.001	-0.028	-0.036	0.000
106	A	461	SER	0	0.014	0.011	7.228	0.096	0.096	0.000	0.000	0.000	0.000
107	A	462	LYS	1	0.928	0.979	7.189	-0.744	-0.744	0.000	0.000	0.000	0.000
108	A	463	TYR	0	-0.105	-0.082	8.234	0.093	0.093	0.000	0.000	0.000	0.000
109	A	464	GLU	-1	-0.860	-0.923	11.833	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	465	PHE	0	-0.013	-0.030	10.889	0.020	0.020	0.000	0.000	0.000	0.000
111	A	466	VAL	0	0.015	0.011	16.721	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	467	VAL	0	-0.005	0.000	19.522	0.006	0.006	0.000	0.000	0.000	0.000
113	A	468	THR	0	-0.035	-0.019	21.978	0.001	0.001	0.000	0.000	0.000	0.000
114	A	469	SER	0	0.001	-0.042	25.342	0.000	0.000	0.000	0.000	0.000	0.000
115	A	470	GLY	0	0.039	0.045	28.003	0.000	0.000	0.000	0.000	0.000	0.000
116	A	471	SER	0	-0.041	-0.044	31.704	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	472	PRO	0	0.024	0.032	32.237	0.002	0.002	0.000	0.000	0.000	0.000
118	A	473	VAL	0	0.024	0.024	35.180	0.001	0.001	0.000	0.000	0.000	0.000
119	A	474	ALA	0	-0.037	-0.019	37.368	0.000	0.000	0.000	0.000	0.000	0.000
120	A	475	ALA	0	0.013	-0.010	33.201	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	476	ASP	-1	-0.873	-0.932	29.278	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	477	ARG	1	0.824	0.905	32.483	0.026	0.026	0.000	0.000	0.000	0.000
123	A	478	VAL	0	0.028	0.003	32.518	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	479	GLY	0	-0.003	0.049	33.026	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	480	PRO	0	0.052	0.008	29.800	0.000	0.000	0.000	0.000	0.000	0.000
126	A	481	THR	0	0.044	-0.017	31.194	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	482	ILE	0	-0.017	-0.002	27.338	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	483	LEU	0	0.066	0.047	25.345	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	484	ASN	0	0.014	0.014	26.685	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	485	LYS	1	0.843	0.929	27.805	0.052	0.052	0.000	0.000	0.000	0.000
131	A	486	ILE	0	0.041	0.012	22.266	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	487	GLU	-1	-0.794	-0.876	23.076	-0.090	-0.090	0.000	0.000	0.000	0.000
133	A	488	ALA	0	-0.013	0.004	23.560	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	489	ALA	0	0.009	0.004	23.270	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	490	LEU	0	-0.011	-0.015	17.894	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	491	THR	0	-0.047	-0.035	19.769	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	492	ASN	0	-0.028	0.004	21.943	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	493	GLN	0	0.049	0.001	16.380	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	494	ASN	0	-0.023	-0.012	19.886	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	495	LEU	0	-0.058	0.011	20.945	0.005	0.005	0.000	0.000	0.000	0.000
141	A	496	SER	0	0.057	0.022	19.071	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	497	VAL	0	0.053	0.003	14.077	0.002	0.002	0.000	0.000	0.000	0.000
143	A	498	ASP	-1	-0.842	-0.915	17.430	-0.139	-0.139	0.000	0.000	0.000	0.000
144	A	499	VAL	0	-0.042	-0.017	20.147	0.009	0.009	0.000	0.000	0.000	0.000
145	A	500	VAL	0	-0.060	-0.027	18.541	0.007	0.007	0.000	0.000	0.000	0.000
146	A	501	ASP	-1	-0.881	-0.942	17.220	-0.176	-0.176	0.000	0.000	0.000	0.000
147	A	502	GLN	0	-0.020	-0.013	20.409	0.007	0.007	0.000	0.000	0.000	0.000
148	A	503	ALA	0	0.001	-0.005	23.913	0.009	0.009	0.000	0.000	0.000	0.000
149	A	504	LEU	0	-0.002	-0.002	20.319	0.008	0.008	0.000	0.000	0.000	0.000
150	A	505	VAL	0	-0.006	-0.004	22.909	0.008	0.008	0.000	0.000	0.000	0.000
151	A	506	ALA	0	0.038	0.021	25.322	0.007	0.007	0.000	0.000	0.000	0.000
152	A	507	LEU	0	-0.020	-0.006	26.324	0.006	0.006	0.000	0.000	0.000	0.000
153	A	508	LYS	1	0.831	0.895	22.483	0.090	0.090	0.000	0.000	0.000	0.000
154	A	509	GLU	-1	-0.912	-0.957	27.952	-0.047	-0.047	0.000	0.000	0.000	0.000
155	A	510	GLU	-1	-0.858	-0.915	30.567	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	511	TRP	0	0.013	-0.026	30.758	0.005	0.005	0.000	0.000	0.000	0.000
157	A	512	MET	0	0.033	0.018	30.063	0.004	0.004	0.000	0.000	0.000	0.000
158	A	513	ASN	0	-0.004	0.003	32.775	0.006	0.006	0.000	0.000	0.000	0.000
159	A	514	LYS	1	0.852	0.939	35.252	0.043	0.043	0.000	0.000	0.000	0.000
160	A	515	VAL	0	0.008	0.020	33.601	0.003	0.003	0.000	0.000	0.000	0.000
161	A	516	LYS	1	0.909	0.953	33.891	0.039	0.039	0.000	0.000	0.000	0.000
162	A	517	VAL	0	-0.047	-0.022	38.577	0.002	0.002	0.000	0.000	0.000	0.000
163	A	518	LEU	0	0.024	0.010	39.289	0.002	0.002	0.000	0.000	0.000	0.000
164	A	519	PHE	0	0.039	0.020	39.816	0.002	0.002	0.000	0.000	0.000	0.000
165	A	520	LYS	1	0.900	0.945	41.789	0.022	0.022	0.000	0.000	0.000	0.000
166	A	521	PHE	0	-0.003	-0.010	44.331	0.001	0.001	0.000	0.000	0.000	0.000
167	A	522	THR	0	-0.047	-0.025	44.009	0.001	0.001	0.000	0.000	0.000	0.000
168	A	523	LYS	1	0.936	0.983	44.871	0.017	0.017	0.000	0.000	0.000	0.000
169	A	524	VAL	0	0.001	-0.017	47.938	0.000	0.000	0.000	0.000	0.000	0.000
170	A	525	ASP	-1	-0.792	-0.859	51.409	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	526	SER	0	-0.049	-0.035	53.038	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	527	ARG	1	0.864	0.918	52.297	0.013	0.013	0.000	0.000	0.000	0.000
173	A	528	PRO	0	-0.040	0.006	53.752	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	529	LYS	1	0.920	0.923	48.714	0.012	0.012	0.000	0.000	0.000	0.000
175	A	530	GLU	-1	-0.802	-0.889	49.739	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	531	ASP	-1	-0.769	-0.882	50.672	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	532	THR	0	-0.067	-0.030	45.606	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	533	GLN	0	0.017	-0.002	43.628	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	534	LYS	1	0.836	0.904	46.408	0.014	0.014	0.000	0.000	0.000	0.000
180	A	535	LEU	0	-0.005	0.004	44.579	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	536	LEU	0	0.002	-0.015	40.484	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	537	SER	0	0.018	0.005	42.484	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	538	ILE	0	-0.044	-0.007	44.102	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	539	LEU	0	-0.053	-0.015	40.343	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	540	GLY	0	-0.002	0.004	39.398	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	541	ALA	0	-0.031	-0.034	38.013	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	542	SER	0	0.016	0.013	39.194	0.000	0.000	0.000	0.000	0.000	0.000
188	A	543	GLU	-1	-0.855	-0.917	38.502	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	544	GLU	-1	-0.828	-0.905	38.157	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	545	ASP	-1	-0.708	-0.875	33.765	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	546	ASN	0	-0.003	-0.004	34.578	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	547	VAL	0	-0.006	0.003	35.846	0.000	0.000	0.000	0.000	0.000	0.000
193	A	548	LYS	1	0.813	0.894	34.749	0.026	0.026	0.000	0.000	0.000	0.000
194	A	549	LEU	0	0.054	0.028	29.427	0.001	0.001	0.000	0.000	0.000	0.000
195	A	550	LEU	0	-0.040	-0.020	32.832	0.000	0.000	0.000	0.000	0.000	0.000
196	A	551	LYS	1	0.959	0.982	35.165	0.016	0.016	0.000	0.000	0.000	0.000
197	A	552	PHE	0	0.010	0.029	27.209	0.002	0.002	0.000	0.000	0.000	0.000
198	A	553	TRP	0	0.031	-0.002	26.879	0.000	0.000	0.000	0.000	0.000	0.000
199	A	554	MET	0	-0.052	-0.022	31.729	0.000	0.000	0.000	0.000	0.000	0.000
200	A	555	THR	0	-0.071	-0.046	31.438	0.001	0.001	0.000	0.000	0.000	0.000
201	A	556	GLY	0	-0.019	-0.001	30.418	0.001	0.001	0.000	0.000	0.000	0.000
202	A	557	LEU	0	-0.063	-0.037	31.145	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	558	SER	0	0.004	0.014	34.326	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)