FMO DATABASE

FMODB ID: N1YJQ

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	OptAll
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	-2305013.129238
FMO2-HF: Nuclear repulsion	2225267.248309
FMO2-HF: Total energy	-79745.880929
FMO2-MP2: Total energy	-79978.370182

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.
-4.012	0.28	0.316	-1.921	-2.686	0.009

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 : 0.055 / q_NPA : 0.020

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	0.049	0.018	3.112	-1.759	1.408	0.260	-1.511	-1.916	0.007
4	A	346	PHE	0	0.032	-0.002	5.504	-0.371	-0.322	-0.001	-0.008	-0.040	0.000
5	A	347	LYS	1	0.815	0.894	2.982	-2.429	-1.592	0.058	-0.347	-0.548	0.002
6	A	348	SER	0	0.060	0.028	8.807	-0.099	-0.099	0.000	0.000	0.000	0.000
7	A	349	LEU	0	0.072	0.033	12.620	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	350	ARG	1	0.811	0.907	14.911	-0.174	-0.174	0.000	0.000	0.000	0.000
9	A	351	HIS	0	0.015	0.009	7.376	0.136	0.136	0.000	0.000	0.000	0.000
10	A	352	MET	0	-0.009	0.012	11.985	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	353	ARG	1	0.818	0.893	13.655	-0.146	-0.146	0.000	0.000	0.000	0.000
12	A	354	GLN	0	-0.046	-0.026	12.810	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	355	VAL	0	-0.043	-0.016	10.012	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	356	LEU	0	-0.007	0.003	13.369	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	357	GLY	0	0.047	0.045	16.675	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	358	ALA	0	-0.004	-0.014	19.065	0.015	0.015	0.000	0.000	0.000	0.000
17	A	359	PRO	0	0.020	0.001	21.653	0.011	0.011	0.000	0.000	0.000	0.000
18	A	360	SER	0	0.030	0.006	20.245	0.004	0.004	0.000	0.000	0.000	0.000
19	A	361	PHE	0	0.026	0.005	17.309	0.014	0.014	0.000	0.000	0.000	0.000
20	A	362	ARG	1	0.830	0.910	20.774	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	363	MET	0	0.034	0.032	24.344	0.007	0.007	0.000	0.000	0.000	0.000
22	A	364	LEU	0	0.006	0.000	18.093	0.007	0.007	0.000	0.000	0.000	0.000
23	A	365	ALA	0	0.003	-0.011	21.633	0.011	0.011	0.000	0.000	0.000	0.000
24	A	366	TRP	0	-0.007	-0.002	23.025	0.005	0.005	0.000	0.000	0.000	0.000
25	A	367	HIS	0	0.033	0.019	25.303	0.006	0.006	0.000	0.000	0.000	0.000
26	A	368	VAL	0	-0.025	-0.017	20.969	0.002	0.002	0.000	0.000	0.000	0.000
27	A	369	LEU	0	-0.039	-0.021	24.365	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	370	MET	0	-0.059	-0.026	26.893	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	371	GLY	0	-0.002	-0.018	27.567	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	372	ASN	0	-0.042	-0.021	27.816	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	373	GLN	0	-0.060	-0.014	25.060	0.004	0.004	0.000	0.000	0.000	0.000
32	A	374	VAL	0	-0.008	-0.005	20.065	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	375	ILE	0	-0.025	-0.015	21.190	0.020	0.020	0.000	0.000	0.000	0.000
34	A	376	TRP	0	0.023	0.000	13.769	0.009	0.009	0.000	0.000	0.000	0.000
35	A	377	LYS	1	0.840	0.930	17.234	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	378	SER	0	0.075	0.033	12.206	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	379	ARG	1	0.951	0.975	13.510	0.109	0.109	0.000	0.000	0.000	0.000
38	A	380	ASP	-1	-0.850	-0.876	7.991	0.050	0.050	0.000	0.000	0.000	0.000
39	A	381	VAL	0	0.080	0.037	10.629	0.061	0.061	0.000	0.000	0.000	0.000
40	A	382	ASP	-1	-0.867	-0.931	6.375	0.728	0.728	0.000	0.000	0.000	0.000
41	A	383	LEU	0	-0.048	-0.015	7.646	0.324	0.324	0.000	0.000	0.000	0.000
42	A	384	VAL	0	0.018	0.024	8.320	0.025	0.025	0.000	0.000	0.000	0.000
43	A	385	GLN	0	-0.016	-0.016	10.415	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	386	SER	0	-0.042	-0.039	7.880	0.015	0.015	0.000	0.000	0.000	0.000
45	A	387	ALA	0	0.027	0.006	9.995	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	388	PHE	0	0.016	0.002	12.860	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	389	GLU	-1	-0.829	-0.898	12.187	0.469	0.469	0.000	0.000	0.000	0.000
48	A	390	VAL	0	-0.002	0.006	11.560	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	391	LEU	0	0.002	0.004	14.413	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	392	ARG	1	0.872	0.920	17.015	-0.437	-0.437	0.000	0.000	0.000	0.000
51	A	393	THR	0	-0.044	-0.026	16.700	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	394	MET	0	-0.008	0.006	19.676	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	395	LEU	0	0.000	0.020	22.447	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	396	PRO	0	0.007	0.000	24.369	0.016	0.016	0.000	0.000	0.000	0.000
55	A	397	VAL	0	0.012	0.001	23.469	0.002	0.002	0.000	0.000	0.000	0.000
56	A	398	GLY	0	0.016	0.012	25.411	0.004	0.004	0.000	0.000	0.000	0.000
57	A	399	CYS	0	-0.054	-0.008	27.067	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	400	VAL	0	-0.013	-0.004	21.221	0.003	0.003	0.000	0.000	0.000	0.000
59	A	401	ARG	1	0.870	0.944	24.473	-0.126	-0.126	0.000	0.000	0.000	0.000
60	A	402	ILE	0	0.025	0.005	18.115	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	403	ILE	0	0.019	0.011	21.331	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	404	PRO	0	0.007	0.004	15.724	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	405	TYR	0	-0.012	-0.046	14.636	0.014	0.014	0.000	0.000	0.000	0.000
64	A	406	SER	0	0.023	0.021	17.503	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	407	SER	0	0.016	0.000	20.577	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	408	GLN	0	-0.073	-0.043	22.893	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	409	TYR	0	0.025	-0.020	24.707	0.009	0.009	0.000	0.000	0.000	0.000
68	A	410	GLU	-1	-0.765	-0.842	25.406	0.093	0.093	0.000	0.000	0.000	0.000
69	A	411	GLU	-1	-0.771	-0.888	27.383	0.077	0.077	0.000	0.000	0.000	0.000
70	A	412	ALA	0	0.054	0.036	28.970	0.008	0.008	0.000	0.000	0.000	0.000
71	A	413	TYR	0	0.005	-0.004	29.954	0.008	0.008	0.000	0.000	0.000	0.000
72	A	414	ARG	1	0.772	0.861	28.313	-0.093	-0.093	0.000	0.000	0.000	0.000
73	A	415	CYS	0	-0.065	-0.017	24.162	0.009	0.009	0.000	0.000	0.000	0.000
74	A	416	ASN	0	0.023	0.004	25.140	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	417	PHE	0	-0.010	0.010	18.896	0.006	0.006	0.000	0.000	0.000	0.000
76	A	418	LEU	0	0.035	0.011	20.905	0.001	0.001	0.000	0.000	0.000	0.000
77	A	419	GLY	0	0.035	0.020	17.138	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	420	LEU	0	-0.066	-0.030	17.963	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	421	SER	0	0.057	0.021	17.891	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	422	PRO	0	-0.042	-0.032	17.103	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	423	HIS	0	0.013	0.000	19.649	0.000	0.000	0.000	0.000	0.000	0.000
82	A	424	VAL	0	-0.042	-0.002	22.358	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	425	GLN	0	-0.015	-0.004	24.428	0.000	0.000	0.000	0.000	0.000	0.000
84	A	426	ILE	0	0.021	0.005	23.637	0.007	0.007	0.000	0.000	0.000	0.000
85	A	427	PRO	0	0.010	0.008	28.076	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	428	PRO	0	0.053	0.016	31.565	0.003	0.003	0.000	0.000	0.000	0.000
87	A	429	HIS	0	-0.007	0.000	33.496	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	430	VAL	0	-0.012	-0.007	27.950	0.002	0.002	0.000	0.000	0.000	0.000
89	A	431	LEU	0	-0.032	-0.023	28.013	0.003	0.003	0.000	0.000	0.000	0.000
90	A	432	SER	0	-0.034	-0.022	30.367	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	433	SER	0	0.000	0.015	31.156	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	434	GLU	-1	-0.908	-0.948	31.072	0.055	0.055	0.000	0.000	0.000	0.000
93	A	435	PHE	0	-0.045	-0.034	31.536	0.005	0.005	0.000	0.000	0.000	0.000
94	A	436	ALA	0	-0.037	-0.020	27.415	0.008	0.008	0.000	0.000	0.000	0.000
95	A	437	VAL	0	0.006	0.027	23.023	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	438	ILE	0	0.010	0.001	22.662	0.014	0.014	0.000	0.000	0.000	0.000
97	A	439	VAL	0	-0.009	-0.001	16.960	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	440	GLU	-1	-0.823	-0.888	18.803	0.039	0.039	0.000	0.000	0.000	0.000
99	A	441	VAL	0	-0.042	-0.027	12.544	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	442	HIS	0	-0.015	-0.018	15.601	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	443	ALA	0	-0.063	-0.039	13.263	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	444	ALA	0	0.005	0.014	12.658	0.021	0.021	0.000	0.000	0.000	0.000
103	A	445	ALA	0	-0.046	-0.016	14.420	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	459	SER	0	0.040	0.031	4.159	-0.032	0.137	0.000	-0.028	-0.140	0.000
105	A	460	LEU	0	-0.003	-0.025	4.426	-0.568	-0.498	-0.001	-0.027	-0.042	0.000
106	A	461	SER	0	-0.009	-0.008	7.143	0.062	0.062	0.000	0.000	0.000	0.000
107	A	462	LYS	1	0.927	0.986	6.416	0.609	0.609	0.000	0.000	0.000	0.000
108	A	463	TYR	0	-0.116	-0.107	8.279	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	464	GLU	-1	-0.842	-0.904	11.506	-0.129	-0.129	0.000	0.000	0.000	0.000
110	A	465	PHE	0	-0.008	-0.025	10.572	0.031	0.031	0.000	0.000	0.000	0.000
111	A	466	VAL	0	0.008	0.015	16.509	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	467	VAL	0	-0.007	-0.011	19.828	0.016	0.016	0.000	0.000	0.000	0.000
113	A	468	THR	0	-0.036	-0.009	22.214	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	469	SER	0	0.025	-0.021	25.787	0.010	0.010	0.000	0.000	0.000	0.000
115	A	470	GLY	0	0.028	0.024	28.590	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	471	SER	0	-0.019	-0.019	32.392	0.001	0.001	0.000	0.000	0.000	0.000
117	A	472	PRO	0	0.058	0.035	32.483	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	473	VAL	0	-0.041	-0.020	35.557	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	474	ALA	0	-0.064	-0.026	37.592	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	475	ALA	0	0.022	0.001	33.417	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	476	ASP	-1	-0.869	-0.925	29.565	0.068	0.068	0.000	0.000	0.000	0.000
122	A	477	ARG	1	0.792	0.875	32.777	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	478	VAL	0	0.053	0.027	32.474	0.003	0.003	0.000	0.000	0.000	0.000
124	A	479	GLY	0	-0.018	0.022	32.971	0.001	0.001	0.000	0.000	0.000	0.000
125	A	480	PRO	0	0.061	0.013	29.640	0.001	0.001	0.000	0.000	0.000	0.000
126	A	481	THR	0	0.014	-0.024	30.896	0.003	0.003	0.000	0.000	0.000	0.000
127	A	482	ILE	0	-0.009	0.004	27.460	0.000	0.000	0.000	0.000	0.000	0.000
128	A	483	LEU	0	0.050	0.033	25.058	0.009	0.009	0.000	0.000	0.000	0.000
129	A	484	ASN	0	0.009	-0.002	26.576	0.005	0.005	0.000	0.000	0.000	0.000
130	A	485	LYS	1	0.819	0.904	27.968	-0.091	-0.091	0.000	0.000	0.000	0.000
131	A	486	ILE	0	0.039	0.020	22.276	0.002	0.002	0.000	0.000	0.000	0.000
132	A	487	GLU	-1	-0.771	-0.870	23.194	0.094	0.094	0.000	0.000	0.000	0.000
133	A	488	ALA	0	0.001	0.019	23.718	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	489	ALA	0	0.005	0.004	23.274	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	490	LEU	0	-0.014	-0.014	18.107	0.005	0.005	0.000	0.000	0.000	0.000
136	A	491	THR	0	-0.023	-0.023	19.560	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	492	ASN	0	-0.002	0.004	21.824	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	493	GLN	0	0.020	-0.009	15.910	0.011	0.011	0.000	0.000	0.000	0.000
139	A	494	ASN	0	-0.004	0.007	19.490	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	495	LEU	0	-0.069	-0.009	21.367	0.000	0.000	0.000	0.000	0.000	0.000
141	A	496	SER	0	0.028	-0.004	18.875	0.008	0.008	0.000	0.000	0.000	0.000
142	A	497	VAL	0	0.032	0.010	14.172	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	498	ASP	-1	-0.805	-0.888	17.470	0.201	0.201	0.000	0.000	0.000	0.000
144	A	499	VAL	0	-0.033	-0.014	20.367	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	500	VAL	0	-0.040	-0.017	18.757	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	501	ASP	-1	-0.872	-0.937	16.957	0.340	0.340	0.000	0.000	0.000	0.000
147	A	502	GLN	0	-0.012	-0.011	20.361	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	503	ALA	0	-0.007	-0.001	23.848	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	504	LEU	0	-0.004	-0.007	20.078	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	505	VAL	0	-0.011	-0.005	22.881	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	506	ALA	0	0.035	0.018	25.300	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	507	LEU	0	-0.028	-0.015	26.011	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	508	LYS	1	0.854	0.904	23.063	-0.236	-0.236	0.000	0.000	0.000	0.000
154	A	509	GLU	-1	-0.922	-0.961	28.128	0.111	0.111	0.000	0.000	0.000	0.000
155	A	510	GLU	-1	-0.810	-0.884	30.884	0.083	0.083	0.000	0.000	0.000	0.000
156	A	511	TRP	0	-0.010	-0.019	31.107	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	512	MET	0	0.046	0.024	30.590	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	513	ASN	0	-0.005	0.007	33.259	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	514	LYS	1	0.825	0.913	35.120	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	515	VAL	0	0.011	0.020	34.286	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	516	LYS	1	0.899	0.942	34.157	-0.109	-0.109	0.000	0.000	0.000	0.000
162	A	517	VAL	0	-0.030	-0.011	39.012	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	518	LEU	0	0.032	0.019	39.848	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	519	PHE	0	0.035	0.021	40.376	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	520	LYS	1	0.903	0.944	42.362	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	521	PHE	0	-0.020	-0.011	44.874	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	522	THR	0	-0.027	-0.037	44.421	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	523	LYS	1	0.887	0.967	45.031	-0.063	-0.063	0.000	0.000	0.000	0.000
169	A	524	VAL	0	-0.019	-0.016	48.434	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	525	ASP	-1	-0.755	-0.850	52.095	0.036	0.036	0.000	0.000	0.000	0.000
171	A	526	SER	0	-0.055	-0.037	53.609	0.001	0.001	0.000	0.000	0.000	0.000
172	A	527	ARG	1	0.856	0.909	52.940	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	528	PRO	0	0.017	0.013	54.316	0.002	0.002	0.000	0.000	0.000	0.000
174	A	529	LYS	1	0.876	0.921	49.564	-0.042	-0.042	0.000	0.000	0.000	0.000
175	A	530	GLU	-1	-0.796	-0.873	49.947	0.037	0.037	0.000	0.000	0.000	0.000
176	A	531	ASP	-1	-0.776	-0.878	50.356	0.040	0.040	0.000	0.000	0.000	0.000
177	A	532	THR	0	-0.052	-0.032	45.860	0.002	0.002	0.000	0.000	0.000	0.000
178	A	533	GLN	0	0.019	-0.001	43.887	0.002	0.002	0.000	0.000	0.000	0.000
179	A	534	LYS	1	0.816	0.898	46.465	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	535	LEU	0	0.005	0.007	44.525	0.001	0.001	0.000	0.000	0.000	0.000
181	A	536	LEU	0	0.014	-0.010	40.483	0.002	0.002	0.000	0.000	0.000	0.000
182	A	537	SER	0	0.016	0.003	42.128	0.002	0.002	0.000	0.000	0.000	0.000
183	A	538	ILE	0	-0.052	-0.016	43.874	0.000	0.000	0.000	0.000	0.000	0.000
184	A	539	LEU	0	-0.040	-0.015	40.113	0.002	0.002	0.000	0.000	0.000	0.000
185	A	540	GLY	0	-0.010	0.011	39.199	0.005	0.005	0.000	0.000	0.000	0.000
186	A	541	ALA	0	-0.039	-0.038	37.805	0.004	0.004	0.000	0.000	0.000	0.000
187	A	542	SER	0	0.028	0.023	39.013	0.002	0.002	0.000	0.000	0.000	0.000
188	A	543	GLU	-1	-0.807	-0.889	38.404	0.059	0.059	0.000	0.000	0.000	0.000
189	A	544	GLU	-1	-0.790	-0.875	38.575	0.060	0.060	0.000	0.000	0.000	0.000
190	A	545	ASP	-1	-0.713	-0.865	33.916	0.071	0.071	0.000	0.000	0.000	0.000
191	A	546	ASN	0	-0.028	-0.019	34.663	0.012	0.012	0.000	0.000	0.000	0.000
192	A	547	VAL	0	0.006	0.006	36.148	0.004	0.004	0.000	0.000	0.000	0.000
193	A	548	LYS	1	0.776	0.881	34.958	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	549	LEU	0	0.066	0.031	29.595	0.002	0.002	0.000	0.000	0.000	0.000
195	A	550	LEU	0	-0.051	-0.026	33.418	0.005	0.005	0.000	0.000	0.000	0.000
196	A	551	LYS	1	0.947	0.976	35.734	-0.066	-0.066	0.000	0.000	0.000	0.000
197	A	552	PHE	0	-0.006	0.039	27.881	0.000	0.000	0.000	0.000	0.000	0.000
198	A	553	TRP	0	0.029	-0.004	27.289	0.004	0.004	0.000	0.000	0.000	0.000
199	A	554	MET	0	-0.050	-0.019	32.424	0.001	0.001	0.000	0.000	0.000	0.000
200	A	555	THR	0	-0.040	-0.035	31.922	0.001	0.001	0.000	0.000	0.000	0.000
201	A	556	GLY	0	-0.016	0.002	31.002	0.004	0.004	0.000	0.000	0.000	0.000
202	A	557	LEU	0	-0.070	-0.045	31.719	0.002	0.002	0.000	0.000	0.000	0.000
203	A	558	SER	0	0.001	0.014	35.071	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:343:LEU)