FMO DATABASE

FMODB ID: LNZZ9

Calculation Name: 2OEX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OEX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WUM4

Base Structure: X-ray

Registration Date: 2023-09-21

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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4618960.518422
FMO2-HF: Nuclear repulsion	4484670.389802
FMO2-HF: Total energy	-134290.12862
FMO2-MP2: Total energy	-134684.613997

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:361:VAL)

Summations of interaction energy for fragment #1(A:361:VAL)

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.
-6.942	-1.014	1.057	-2.661	-4.323	-0.013

Interaction energy analysis for fragmet #1(A:361:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / 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].
3	A	363	VAL	0	0.072	0.033	3.771	-1.911	-0.104	-0.010	-0.882	-0.916	0.003
4	A	364	GLN	0	0.044	0.013	5.784	-0.011	-0.011	0.000	0.000	0.000	0.000
5	A	365	GLN	0	0.031	0.022	3.078	-0.108	0.958	0.189	-0.564	-0.691	-0.005
6	A	366	SER	0	0.007	-0.006	3.236	-0.604	-0.091	0.043	-0.170	-0.385	-0.001
7	A	367	LEU	0	-0.003	-0.003	5.602	0.061	0.061	0.000	0.000	0.000	0.000
8	A	368	ALA	0	-0.013	0.006	9.112	0.034	0.034	0.000	0.000	0.000	0.000
9	A	369	ALA	0	0.016	0.014	7.403	0.013	0.013	0.000	0.000	0.000	0.000
10	A	370	TYR	0	0.060	0.017	9.282	0.026	0.026	0.000	0.000	0.000	0.000
11	A	371	ASN	0	-0.022	-0.039	11.177	0.031	0.031	0.000	0.000	0.000	0.000
12	A	372	GLN	0	0.011	0.017	12.610	0.007	0.007	0.000	0.000	0.000	0.000
13	A	373	ARG	1	0.745	0.822	8.587	0.387	0.387	0.000	0.000	0.000	0.000
14	A	374	LYS	1	0.921	0.973	14.623	0.153	0.153	0.000	0.000	0.000	0.000
15	A	375	ALA	0	0.015	0.010	17.051	0.010	0.010	0.000	0.000	0.000	0.000
16	A	376	ASP	-1	-0.819	-0.871	17.505	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	377	LEU	0	-0.007	0.005	18.789	0.006	0.006	0.000	0.000	0.000	0.000
18	A	378	VAL	0	0.022	0.016	20.621	0.007	0.007	0.000	0.000	0.000	0.000
19	A	379	ASN	0	-0.007	-0.022	21.670	0.010	0.010	0.000	0.000	0.000	0.000
20	A	380	ARG	1	0.810	0.883	20.241	0.062	0.062	0.000	0.000	0.000	0.000
21	A	381	SER	0	-0.027	-0.024	24.462	0.001	0.001	0.000	0.000	0.000	0.000
22	A	382	ILE	0	0.013	0.007	26.536	0.003	0.003	0.000	0.000	0.000	0.000
23	A	383	ALA	0	-0.012	-0.001	27.940	0.004	0.004	0.000	0.000	0.000	0.000
24	A	384	GLN	0	0.013	0.000	27.429	0.000	0.000	0.000	0.000	0.000	0.000
25	A	385	MET	0	-0.032	0.004	31.043	0.002	0.002	0.000	0.000	0.000	0.000
26	A	386	ARG	1	0.836	0.896	32.074	0.015	0.015	0.000	0.000	0.000	0.000
27	A	387	GLU	-1	-0.924	-0.947	32.830	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	388	ALA	0	0.006	0.000	35.047	0.002	0.002	0.000	0.000	0.000	0.000
29	A	389	THR	0	0.021	-0.009	36.877	0.000	0.000	0.000	0.000	0.000	0.000
30	A	390	THR	0	0.008	0.008	37.840	0.002	0.002	0.000	0.000	0.000	0.000
31	A	391	LEU	0	-0.027	-0.007	39.305	0.001	0.001	0.000	0.000	0.000	0.000
32	A	392	ALA	0	-0.024	-0.018	41.135	0.001	0.001	0.000	0.000	0.000	0.000
33	A	393	ASN	0	0.020	0.003	42.903	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	394	GLY	0	0.065	0.039	44.109	0.001	0.001	0.000	0.000	0.000	0.000
35	A	395	VAL	0	-0.026	-0.007	44.831	0.001	0.001	0.000	0.000	0.000	0.000
36	A	396	LEU	0	-0.016	0.001	47.203	0.001	0.001	0.000	0.000	0.000	0.000
37	A	397	ALA	0	0.056	0.035	48.796	0.001	0.001	0.000	0.000	0.000	0.000
38	A	398	SER	0	-0.066	-0.049	49.701	0.001	0.001	0.000	0.000	0.000	0.000
39	A	399	LEU	0	-0.034	-0.022	50.643	0.000	0.000	0.000	0.000	0.000	0.000
40	A	400	ASN	0	-0.026	-0.018	53.455	0.000	0.000	0.000	0.000	0.000	0.000
41	A	401	LEU	0	-0.052	0.001	52.103	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	402	PRO	0	0.031	-0.011	51.632	0.000	0.000	0.000	0.000	0.000	0.000
43	A	403	ALA	0	0.052	0.022	54.449	0.000	0.000	0.000	0.000	0.000	0.000
44	A	404	ALA	0	0.040	0.010	57.252	0.000	0.000	0.000	0.000	0.000	0.000
45	A	405	ILE	0	-0.040	-0.024	55.768	0.000	0.000	0.000	0.000	0.000	0.000
46	A	406	GLU	-1	-0.859	-0.905	57.518	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	407	ASP	-1	-0.814	-0.861	60.995	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	408	VAL	0	-0.049	-0.039	63.543	0.000	0.000	0.000	0.000	0.000	0.000
49	A	409	SER	0	-0.029	-0.044	66.670	0.000	0.000	0.000	0.000	0.000	0.000
50	A	410	GLY	0	0.003	0.016	67.057	0.000	0.000	0.000	0.000	0.000	0.000
51	A	411	ASP	-1	-0.867	-0.915	68.032	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	412	THR	0	-0.022	0.002	66.160	0.000	0.000	0.000	0.000	0.000	0.000
53	A	413	VAL	0	0.064	0.030	61.100	0.000	0.000	0.000	0.000	0.000	0.000
54	A	414	PRO	0	-0.020	-0.005	58.788	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	415	GLN	0	0.066	0.027	58.797	0.000	0.000	0.000	0.000	0.000	0.000
56	A	416	SER	0	-0.039	-0.040	53.670	0.000	0.000	0.000	0.000	0.000	0.000
57	A	417	ILE	0	0.036	0.020	54.404	0.000	0.000	0.000	0.000	0.000	0.000
58	A	418	LEU	0	0.003	0.010	56.020	0.001	0.001	0.000	0.000	0.000	0.000
59	A	419	THR	0	-0.035	-0.043	52.790	0.001	0.001	0.000	0.000	0.000	0.000
60	A	420	LYS	1	0.772	0.883	48.613	0.009	0.009	0.000	0.000	0.000	0.000
61	A	421	SER	0	-0.001	-0.007	52.476	0.001	0.001	0.000	0.000	0.000	0.000
62	A	422	ARG	1	0.882	0.929	54.660	0.008	0.008	0.000	0.000	0.000	0.000
63	A	423	SER	0	0.013	0.027	49.078	0.001	0.001	0.000	0.000	0.000	0.000
64	A	424	VAL	0	0.022	0.014	50.342	0.000	0.000	0.000	0.000	0.000	0.000
65	A	425	ILE	0	-0.030	-0.017	51.540	0.001	0.001	0.000	0.000	0.000	0.000
66	A	426	GLU	-1	-0.953	-0.969	50.383	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	427	GLN	0	-0.090	-0.044	45.773	0.001	0.001	0.000	0.000	0.000	0.000
68	A	428	GLY	0	0.022	0.027	49.317	0.002	0.002	0.000	0.000	0.000	0.000
69	A	429	GLY	0	0.012	-0.009	51.709	0.001	0.001	0.000	0.000	0.000	0.000
70	A	430	ILE	0	0.015	-0.018	50.394	0.001	0.001	0.000	0.000	0.000	0.000
71	A	431	GLN	0	-0.046	-0.005	50.724	0.001	0.001	0.000	0.000	0.000	0.000
72	A	432	THR	0	-0.005	-0.020	45.792	0.002	0.002	0.000	0.000	0.000	0.000
73	A	433	VAL	0	0.004	0.004	45.271	0.001	0.001	0.000	0.000	0.000	0.000
74	A	434	ASP	-1	-0.759	-0.824	46.227	0.017	0.017	0.000	0.000	0.000	0.000
75	A	435	GLN	0	-0.016	-0.008	46.413	0.001	0.001	0.000	0.000	0.000	0.000
76	A	436	LEU	0	0.019	0.015	41.177	0.002	0.002	0.000	0.000	0.000	0.000
77	A	437	ILE	0	-0.017	-0.014	42.803	0.003	0.003	0.000	0.000	0.000	0.000
78	A	438	LYS	1	0.761	0.881	44.471	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	439	GLU	-1	-0.916	-0.956	41.893	0.026	0.026	0.000	0.000	0.000	0.000
80	A	440	LEU	0	0.016	0.010	37.469	0.003	0.003	0.000	0.000	0.000	0.000
81	A	441	PRO	0	0.001	-0.007	39.048	0.004	0.004	0.000	0.000	0.000	0.000
82	A	442	GLU	-1	-0.833	-0.905	40.321	0.039	0.039	0.000	0.000	0.000	0.000
83	A	443	LEU	0	-0.013	-0.008	36.984	0.004	0.004	0.000	0.000	0.000	0.000
84	A	444	LEU	0	-0.030	0.006	35.233	0.006	0.006	0.000	0.000	0.000	0.000
85	A	445	GLN	0	-0.044	-0.040	35.783	0.007	0.007	0.000	0.000	0.000	0.000
86	A	446	ARG	1	0.883	0.930	34.833	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	447	ASN	0	-0.048	-0.023	32.038	0.009	0.009	0.000	0.000	0.000	0.000
88	A	448	ARG	1	0.860	0.902	32.763	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	449	GLU	-1	-0.867	-0.925	34.214	0.071	0.071	0.000	0.000	0.000	0.000
90	A	450	ILE	0	0.008	0.012	31.115	0.005	0.005	0.000	0.000	0.000	0.000
91	A	451	LEU	0	-0.026	0.011	27.917	0.011	0.011	0.000	0.000	0.000	0.000
92	A	452	ASP	-1	-0.804	-0.905	30.815	0.115	0.115	0.000	0.000	0.000	0.000
93	A	453	GLU	-1	-0.799	-0.868	33.387	0.107	0.107	0.000	0.000	0.000	0.000
94	A	454	SER	0	-0.058	-0.062	28.587	0.007	0.007	0.000	0.000	0.000	0.000
95	A	455	LEU	0	-0.034	-0.024	26.983	0.013	0.013	0.000	0.000	0.000	0.000
96	A	456	ARG	1	0.752	0.840	30.338	-0.100	-0.100	0.000	0.000	0.000	0.000
97	A	457	LEU	0	0.017	0.011	31.223	0.002	0.002	0.000	0.000	0.000	0.000
98	A	458	LEU	0	-0.055	-0.025	26.368	0.007	0.007	0.000	0.000	0.000	0.000
99	A	459	ASP	-1	-0.812	-0.909	30.176	0.160	0.160	0.000	0.000	0.000	0.000
100	A	460	GLU	-1	-0.860	-0.891	32.843	0.104	0.104	0.000	0.000	0.000	0.000
101	A	461	GLU	-1	-0.745	-0.855	31.174	0.161	0.161	0.000	0.000	0.000	0.000
102	A	462	GLU	-1	-0.788	-0.886	30.098	0.186	0.186	0.000	0.000	0.000	0.000
103	A	463	ALA	0	-0.012	0.002	32.536	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	464	THR	0	-0.005	-0.005	36.165	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	465	ASP	-1	-0.780	-0.873	31.568	0.178	0.178	0.000	0.000	0.000	0.000
106	A	466	ASN	0	-0.009	-0.019	32.929	0.006	0.006	0.000	0.000	0.000	0.000
107	A	467	ASP	-1	-0.807	-0.876	35.914	0.095	0.095	0.000	0.000	0.000	0.000
108	A	468	LEU	0	0.003	-0.006	35.957	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	469	ARG	1	0.829	0.890	32.205	-0.170	-0.170	0.000	0.000	0.000	0.000
110	A	470	ALA	0	-0.032	-0.002	37.044	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	471	LYS	1	0.785	0.881	40.426	-0.099	-0.099	0.000	0.000	0.000	0.000
112	A	472	PHE	0	-0.026	-0.009	37.812	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	473	LYS	1	1.018	0.990	38.577	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	474	GLU	-1	-0.803	-0.886	37.295	0.130	0.130	0.000	0.000	0.000	0.000
115	A	475	ARG	1	0.737	0.851	31.222	-0.161	-0.161	0.000	0.000	0.000	0.000
116	A	476	TRP	0	-0.070	-0.037	31.772	0.017	0.017	0.000	0.000	0.000	0.000
117	A	477	GLN	0	-0.054	-0.021	30.799	0.017	0.017	0.000	0.000	0.000	0.000
118	A	478	ARG	1	0.771	0.883	29.136	-0.173	-0.173	0.000	0.000	0.000	0.000
119	A	479	THR	0	0.067	0.024	24.123	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	480	PRO	0	0.001	0.016	27.330	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	481	SER	0	0.011	-0.014	27.038	0.022	0.022	0.000	0.000	0.000	0.000
122	A	482	ASN	0	-0.002	0.011	26.648	0.008	0.008	0.000	0.000	0.000	0.000
123	A	483	GLU	-1	-0.845	-0.910	22.744	0.306	0.306	0.000	0.000	0.000	0.000
124	A	484	LEU	0	-0.008	0.000	22.040	0.032	0.032	0.000	0.000	0.000	0.000
125	A	485	TYR	0	0.051	0.007	22.359	0.016	0.016	0.000	0.000	0.000	0.000
126	A	486	LYS	1	0.803	0.910	20.884	-0.301	-0.301	0.000	0.000	0.000	0.000
127	A	487	PRO	0	0.003	-0.006	17.687	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	488	LEU	0	0.019	0.016	19.663	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	489	ARG	1	0.826	0.873	22.554	-0.212	-0.212	0.000	0.000	0.000	0.000
130	A	490	ALA	0	0.003	0.020	20.105	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	491	GLU	-1	-0.816	-0.892	20.187	0.247	0.247	0.000	0.000	0.000	0.000
132	A	492	GLY	0	0.059	0.023	21.622	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	493	THR	0	-0.023	-0.024	23.551	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	494	ASN	0	-0.032	-0.001	19.420	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	495	PHE	0	0.026	0.007	23.133	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	496	ARG	1	0.854	0.915	26.136	-0.136	-0.136	0.000	0.000	0.000	0.000
137	A	497	THR	0	-0.010	-0.008	25.881	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	498	VAL	0	-0.033	-0.016	24.599	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	499	LEU	0	0.019	0.014	27.633	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	500	ASP	-1	-0.807	-0.883	31.171	0.079	0.079	0.000	0.000	0.000	0.000
141	A	501	LYS	1	0.864	0.914	28.603	-0.064	-0.064	0.000	0.000	0.000	0.000
142	A	502	ALA	0	0.017	0.022	31.445	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	503	VAL	0	0.024	0.014	32.999	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	504	GLN	0	-0.020	-0.001	33.820	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	505	ALA	0	-0.002	0.003	33.686	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	506	ASP	-1	-0.765	-0.882	35.802	0.035	0.035	0.000	0.000	0.000	0.000
147	A	507	GLY	0	-0.030	-0.012	38.542	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	508	GLN	0	-0.029	-0.019	36.484	0.000	0.000	0.000	0.000	0.000	0.000
149	A	509	VAL	0	0.002	0.014	38.921	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	510	LYS	1	0.931	0.962	40.918	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	511	GLU	-1	-0.919	-0.957	43.763	0.021	0.021	0.000	0.000	0.000	0.000
152	A	512	CYS	0	-0.062	-0.020	42.983	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	513	TYR	0	0.029	-0.031	44.846	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	514	GLN	0	-0.016	-0.008	46.627	0.000	0.000	0.000	0.000	0.000	0.000
155	A	515	SER	0	-0.082	-0.042	47.876	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	516	HIS	0	0.014	0.000	47.512	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	517	ARG	1	0.821	0.894	50.577	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	518	ASP	-1	-0.878	-0.945	52.116	0.009	0.009	0.000	0.000	0.000	0.000
159	A	519	THR	0	0.019	0.002	53.335	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	520	ILE	0	0.015	0.011	48.594	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	521	VAL	0	-0.014	-0.008	53.030	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	522	LEU	0	-0.028	-0.010	56.070	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	523	LEU	0	0.011	0.002	52.222	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	524	CYS	0	-0.086	-0.017	54.348	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	525	LYS	1	0.776	0.894	56.595	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	526	PRO	0	0.024	0.001	60.372	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	527	GLU	-1	-0.879	-0.948	62.534	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	528	PRO	0	0.028	0.006	63.478	0.000	0.000	0.000	0.000	0.000	0.000
169	A	529	GLU	-1	-0.851	-0.905	64.315	0.003	0.003	0.000	0.000	0.000	0.000
170	A	530	LEU	0	-0.011	-0.006	58.932	0.000	0.000	0.000	0.000	0.000	0.000
171	A	531	ASN	0	-0.001	-0.029	62.754	0.000	0.000	0.000	0.000	0.000	0.000
172	A	532	ALA	0	-0.036	-0.005	65.151	0.000	0.000	0.000	0.000	0.000	0.000
173	A	533	ALA	0	-0.021	0.003	63.123	0.000	0.000	0.000	0.000	0.000	0.000
174	A	534	ILE	0	-0.042	-0.021	61.070	0.000	0.000	0.000	0.000	0.000	0.000
175	A	535	PRO	0	0.005	0.010	64.109	0.000	0.000	0.000	0.000	0.000	0.000
176	A	536	SER	0	0.030	0.028	66.557	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	537	ALA	0	-0.032	-0.023	68.107	0.000	0.000	0.000	0.000	0.000	0.000
178	A	538	ASN	0	-0.032	-0.017	70.117	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	539	PRO	0	0.074	0.051	67.915	0.000	0.000	0.000	0.000	0.000	0.000
180	A	540	ALA	0	0.021	0.006	65.447	0.000	0.000	0.000	0.000	0.000	0.000
181	A	541	LYS	1	0.915	0.947	67.458	0.006	0.006	0.000	0.000	0.000	0.000
182	A	542	THR	0	0.008	0.000	68.306	0.000	0.000	0.000	0.000	0.000	0.000
183	A	543	MET	0	0.007	0.020	63.695	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	544	GLN	0	-0.023	-0.009	65.061	0.000	0.000	0.000	0.000	0.000	0.000
185	A	545	GLY	0	0.016	0.009	65.489	0.000	0.000	0.000	0.000	0.000	0.000
186	A	546	SER	0	-0.065	-0.027	64.133	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	547	GLU	-1	-0.805	-0.914	61.693	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	548	VAL	0	-0.015	-0.004	59.164	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	549	VAL	0	0.021	0.010	58.745	0.000	0.000	0.000	0.000	0.000	0.000
190	A	550	ASN	0	-0.049	-0.030	58.542	0.000	0.000	0.000	0.000	0.000	0.000
191	A	551	VAL	0	0.010	0.007	55.100	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	552	LEU	0	0.017	0.001	53.848	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	553	LYS	1	0.950	0.982	53.480	0.015	0.015	0.000	0.000	0.000	0.000
194	A	554	SER	0	-0.015	0.008	52.994	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	555	LEU	0	-0.014	-0.016	49.958	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	556	LEU	0	-0.002	-0.006	48.681	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	557	SER	0	0.013	0.003	48.604	0.000	0.000	0.000	0.000	0.000	0.000
198	A	558	ASN	0	0.015	0.006	46.732	0.000	0.000	0.000	0.000	0.000	0.000
199	A	559	LEU	0	0.004	0.004	42.975	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	560	ASP	-1	-0.801	-0.907	43.639	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	561	GLU	-1	-0.981	-0.995	43.808	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	562	VAL	0	-0.046	-0.021	39.219	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	563	LYS	1	0.856	0.947	39.167	0.019	0.019	0.000	0.000	0.000	0.000
204	A	564	LYS	1	0.866	0.918	39.126	0.026	0.026	0.000	0.000	0.000	0.000
205	A	565	GLU	-1	-0.850	-0.907	36.402	-0.055	-0.055	0.000	0.000	0.000	0.000
206	A	566	ARG	1	0.792	0.851	34.829	0.033	0.033	0.000	0.000	0.000	0.000
207	A	567	GLU	-1	-0.835	-0.894	34.098	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	568	GLY	0	-0.015	0.000	34.731	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	569	LEU	0	-0.006	-0.009	31.402	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	570	GLU	-1	-0.768	-0.867	29.845	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	571	ASN	0	-0.030	-0.040	29.113	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	572	ASP	-1	-0.881	-0.918	29.350	-0.072	-0.072	0.000	0.000	0.000	0.000
213	A	573	LEU	0	-0.056	-0.043	24.905	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	574	LYS	1	0.810	0.904	24.420	0.021	0.021	0.000	0.000	0.000	0.000
215	A	575	SER	0	-0.070	-0.044	25.860	0.003	0.003	0.000	0.000	0.000	0.000
216	A	576	VAL	0	-0.017	0.005	21.778	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	577	ASN	0	-0.017	-0.011	20.392	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	578	PHE	0	0.009	-0.007	15.621	0.000	0.000	0.000	0.000	0.000	0.000
219	A	579	ASP	-1	-0.803	-0.876	15.709	-0.309	-0.309	0.000	0.000	0.000	0.000
220	A	580	MET	0	0.036	0.043	10.242	0.004	0.004	0.000	0.000	0.000	0.000
221	A	581	THR	0	-0.008	-0.004	11.288	-0.097	-0.097	0.000	0.000	0.000	0.000
222	A	582	SER	0	0.012	-0.027	11.467	-0.082	-0.082	0.000	0.000	0.000	0.000
223	A	583	LYS	1	0.812	0.925	12.284	0.306	0.306	0.000	0.000	0.000	0.000
224	A	584	PHE	0	0.035	0.006	6.928	-0.087	-0.087	0.000	0.000	0.000	0.000
225	A	585	LEU	0	-0.016	-0.008	8.370	-0.176	-0.176	0.000	0.000	0.000	0.000
226	A	586	THR	0	-0.024	-0.023	10.369	0.009	0.009	0.000	0.000	0.000	0.000
227	A	587	ALA	0	0.014	0.007	8.637	0.016	0.016	0.000	0.000	0.000	0.000
228	A	588	LEU	0	-0.009	0.002	5.697	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	589	ALA	0	-0.060	-0.034	8.615	0.065	0.065	0.000	0.000	0.000	0.000
230	A	590	GLN	0	-0.080	-0.038	11.657	0.101	0.101	0.000	0.000	0.000	0.000
231	A	591	ASP	-1	-0.892	-0.953	9.601	-0.935	-0.935	0.000	0.000	0.000	0.000
232	A	592	GLY	0	-0.021	0.007	8.723	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	593	VAL	0	-0.060	-0.030	3.886	-0.678	-0.465	0.001	-0.031	-0.183	0.000
234	A	594	ILE	0	0.006	-0.006	2.624	-0.302	0.486	0.428	-0.252	-0.962	0.000
235	A	595	ASN	0	0.012	0.007	2.766	-2.911	-1.491	0.407	-0.742	-1.085	-0.010
236	A	596	GLU	-1	-0.759	-0.850	4.102	-0.210	-0.089	-0.001	-0.020	-0.101	0.000
237	A	597	GLU	-1	-0.784	-0.855	5.783	-0.162	-0.162	0.000	0.000	0.000	0.000
238	A	598	ALA	0	0.033	0.015	8.773	0.107	0.107	0.000	0.000	0.000	0.000
239	A	599	LEU	0	-0.011	0.003	6.906	0.100	0.100	0.000	0.000	0.000	0.000
240	A	600	SER	0	-0.008	-0.050	9.336	0.105	0.105	0.000	0.000	0.000	0.000
241	A	601	VAL	0	-0.003	0.005	11.446	0.076	0.076	0.000	0.000	0.000	0.000
242	A	602	THR	0	-0.020	-0.013	13.535	0.063	0.063	0.000	0.000	0.000	0.000
243	A	603	GLU	-1	-0.825	-0.907	13.696	-0.331	-0.331	0.000	0.000	0.000	0.000
244	A	604	LEU	0	-0.049	-0.022	14.434	0.043	0.043	0.000	0.000	0.000	0.000
245	A	605	ASP	-1	-0.892	-0.942	17.311	-0.175	-0.175	0.000	0.000	0.000	0.000
246	A	606	ARG	1	0.808	0.872	17.671	0.320	0.320	0.000	0.000	0.000	0.000
247	A	607	VAL	0	-0.073	-0.027	19.330	0.017	0.017	0.000	0.000	0.000	0.000
248	A	608	TYR	0	-0.006	-0.005	18.676	0.013	0.013	0.000	0.000	0.000	0.000
249	A	609	GLY	0	0.086	0.062	22.431	0.015	0.015	0.000	0.000	0.000	0.000
250	A	610	GLY	0	-0.024	-0.003	23.897	0.012	0.012	0.000	0.000	0.000	0.000
251	A	611	LEU	0	0.024	0.008	25.940	0.010	0.010	0.000	0.000	0.000	0.000
252	A	612	THR	0	0.059	0.013	23.638	0.007	0.007	0.000	0.000	0.000	0.000
253	A	613	THR	0	-0.074	-0.041	26.876	0.008	0.008	0.000	0.000	0.000	0.000
254	A	614	LYS	1	0.869	0.921	29.281	0.075	0.075	0.000	0.000	0.000	0.000
255	A	615	VAL	0	0.026	0.022	28.017	0.007	0.007	0.000	0.000	0.000	0.000
256	A	616	GLN	0	0.023	0.003	29.156	0.008	0.008	0.000	0.000	0.000	0.000
257	A	617	GLU	-1	-0.818	-0.890	31.976	-0.054	-0.054	0.000	0.000	0.000	0.000
258	A	618	SER	0	0.021	0.004	34.524	0.007	0.007	0.000	0.000	0.000	0.000
259	A	619	LEU	0	-0.033	0.002	31.715	0.005	0.005	0.000	0.000	0.000	0.000
260	A	620	LYS	1	0.825	0.889	35.960	0.051	0.051	0.000	0.000	0.000	0.000
261	A	621	LYS	1	0.826	0.888	37.768	0.056	0.056	0.000	0.000	0.000	0.000
262	A	622	GLN	0	0.039	0.030	39.247	0.001	0.001	0.000	0.000	0.000	0.000
263	A	623	GLU	-1	-0.847	-0.895	38.745	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	624	GLY	0	0.000	-0.004	41.527	0.002	0.002	0.000	0.000	0.000	0.000
265	A	625	LEU	0	-0.007	-0.001	43.683	0.002	0.002	0.000	0.000	0.000	0.000
266	A	626	LEU	0	0.045	0.022	42.505	0.002	0.002	0.000	0.000	0.000	0.000
267	A	627	LYS	1	0.960	0.995	45.718	0.034	0.034	0.000	0.000	0.000	0.000
268	A	628	ASN	0	-0.001	-0.010	47.466	0.002	0.002	0.000	0.000	0.000	0.000
269	A	629	ILE	0	0.013	0.023	47.945	0.001	0.001	0.000	0.000	0.000	0.000
270	A	630	GLN	0	0.003	-0.014	48.538	0.003	0.003	0.000	0.000	0.000	0.000
271	A	631	VAL	0	-0.048	-0.019	51.559	0.001	0.001	0.000	0.000	0.000	0.000
272	A	632	SER	0	-0.006	-0.024	53.704	0.001	0.001	0.000	0.000	0.000	0.000
273	A	633	HIS	0	0.007	-0.005	54.323	0.001	0.001	0.000	0.000	0.000	0.000
274	A	634	GLN	0	-0.007	0.006	54.839	0.002	0.002	0.000	0.000	0.000	0.000
275	A	635	GLU	-1	-0.841	-0.906	58.288	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	636	PHE	0	-0.010	-0.008	58.841	0.001	0.001	0.000	0.000	0.000	0.000
277	A	637	SER	0	-0.010	-0.022	58.896	0.001	0.001	0.000	0.000	0.000	0.000
278	A	638	LYS	1	0.758	0.878	61.598	0.016	0.016	0.000	0.000	0.000	0.000
279	A	639	MET	0	-0.059	-0.015	64.183	0.000	0.000	0.000	0.000	0.000	0.000
280	A	640	LYS	1	0.882	0.938	59.426	0.008	0.008	0.000	0.000	0.000	0.000
281	A	641	GLN	0	-0.051	-0.034	65.404	0.000	0.000	0.000	0.000	0.000	0.000
282	A	642	SER	0	0.030	0.008	66.311	0.000	0.000	0.000	0.000	0.000	0.000
283	A	643	ASN	0	-0.055	-0.029	67.780	0.000	0.000	0.000	0.000	0.000	0.000
284	A	644	ASN	0	0.018	0.024	68.016	0.000	0.000	0.000	0.000	0.000	0.000
285	A	645	GLU	-1	-0.755	-0.884	67.515	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	646	ALA	0	0.000	-0.013	66.375	0.000	0.000	0.000	0.000	0.000	0.000
287	A	647	ASN	0	-0.074	-0.036	63.509	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	648	LEU	0	0.053	0.032	62.651	0.000	0.000	0.000	0.000	0.000	0.000
289	A	649	ARG	1	0.745	0.838	62.945	0.005	0.005	0.000	0.000	0.000	0.000
290	A	650	GLU	-1	-0.770	-0.862	58.684	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	651	GLU	-1	-0.925	-0.971	58.506	0.000	0.000	0.000	0.000	0.000	0.000
292	A	652	VAL	0	0.004	0.014	57.823	0.000	0.000	0.000	0.000	0.000	0.000
293	A	653	LEU	0	-0.005	0.000	57.815	0.000	0.000	0.000	0.000	0.000	0.000
294	A	654	LYS	1	0.874	0.927	54.262	0.005	0.005	0.000	0.000	0.000	0.000
295	A	655	ASN	0	-0.044	-0.013	53.224	0.001	0.001	0.000	0.000	0.000	0.000
296	A	656	LEU	0	0.022	0.009	53.159	0.000	0.000	0.000	0.000	0.000	0.000
297	A	657	ALA	0	-0.031	-0.013	51.786	0.000	0.000	0.000	0.000	0.000	0.000
298	A	658	THR	0	0.025	-0.009	48.229	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	659	ALA	0	0.026	0.014	48.333	0.000	0.000	0.000	0.000	0.000	0.000
300	A	660	TYR	0	-0.041	-0.023	47.025	0.000	0.000	0.000	0.000	0.000	0.000
301	A	661	ASP	-1	-0.813	-0.901	44.995	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	662	ASN	0	0.014	-0.004	44.179	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	663	PHE	0	0.001	0.003	44.399	0.002	0.002	0.000	0.000	0.000	0.000
304	A	664	VAL	0	0.008	0.001	41.944	0.001	0.001	0.000	0.000	0.000	0.000
305	A	665	GLU	-1	-0.909	-0.957	38.512	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	666	LEU	0	-0.064	-0.027	39.735	0.002	0.002	0.000	0.000	0.000	0.000
307	A	667	VAL	0	0.009	-0.007	40.949	0.002	0.002	0.000	0.000	0.000	0.000
308	A	668	ALA	0	-0.025	0.001	37.526	0.001	0.001	0.000	0.000	0.000	0.000
309	A	669	ASN	0	0.007	-0.005	35.489	0.004	0.004	0.000	0.000	0.000	0.000
310	A	670	LEU	0	0.037	0.009	36.328	0.003	0.003	0.000	0.000	0.000	0.000
311	A	671	LYS	1	0.933	0.979	37.981	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	672	GLU	-1	-0.869	-0.902	32.619	0.001	0.001	0.000	0.000	0.000	0.000
313	A	673	GLY	0	0.030	0.018	33.064	0.004	0.004	0.000	0.000	0.000	0.000
314	A	674	THR	0	0.019	-0.005	34.418	0.004	0.004	0.000	0.000	0.000	0.000
315	A	675	LYS	1	0.797	0.890	29.042	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	676	PHE	0	0.018	0.010	27.420	0.006	0.006	0.000	0.000	0.000	0.000
317	A	677	TYR	0	-0.017	-0.053	30.509	0.010	0.010	0.000	0.000	0.000	0.000
318	A	678	ASN	0	-0.021	-0.001	32.992	0.008	0.008	0.000	0.000	0.000	0.000
319	A	679	GLU	-1	-0.754	-0.849	27.884	0.032	0.032	0.000	0.000	0.000	0.000
320	A	680	LEU	0	-0.020	-0.018	27.271	0.011	0.011	0.000	0.000	0.000	0.000
321	A	681	THR	0	0.009	-0.001	28.828	0.008	0.008	0.000	0.000	0.000	0.000
322	A	682	GLU	-1	-0.904	-0.945	28.569	0.054	0.054	0.000	0.000	0.000	0.000
323	A	683	ILE	0	-0.097	-0.035	23.574	0.011	0.011	0.000	0.000	0.000	0.000
324	A	684	LEU	0	0.005	-0.001	25.875	0.016	0.016	0.000	0.000	0.000	0.000
325	A	685	VAL	0	0.039	0.022	28.029	0.008	0.008	0.000	0.000	0.000	0.000
326	A	686	ARG	1	0.884	0.937	22.428	-0.099	-0.099	0.000	0.000	0.000	0.000
327	A	687	PHE	0	-0.032	-0.008	23.361	0.016	0.016	0.000	0.000	0.000	0.000
328	A	688	GLN	0	0.062	0.032	25.456	0.007	0.007	0.000	0.000	0.000	0.000
329	A	689	ASN	0	-0.010	-0.009	27.872	0.003	0.003	0.000	0.000	0.000	0.000
330	A	690	LYS	1	0.825	0.905	19.660	-0.255	-0.255	0.000	0.000	0.000	0.000
331	A	691	CYS	0	-0.040	-0.023	25.020	0.018	0.018	0.000	0.000	0.000	0.000
332	A	692	SER	0	0.027	0.014	26.920	0.000	0.000	0.000	0.000	0.000	0.000
333	A	693	ASP	-1	-0.911	-0.956	26.504	0.147	0.147	0.000	0.000	0.000	0.000
334	A	694	ILE	0	-0.056	-0.028	22.107	0.008	0.008	0.000	0.000	0.000	0.000
335	A	695	VAL	0	0.019	0.012	26.087	0.003	0.003	0.000	0.000	0.000	0.000
336	A	696	PHE	0	-0.013	-0.005	29.388	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	697	ALA	0	0.012	0.013	27.078	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	698	ARG	1	0.804	0.897	27.388	-0.218	-0.218	0.000	0.000	0.000	0.000
339	A	699	LYS	1	0.928	0.964	29.071	-0.120	-0.120	0.000	0.000	0.000	0.000
340	A	700	THR	0	-0.081	-0.072	31.876	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	701	GLU	-1	-0.826	-0.868	28.141	0.195	0.195	0.000	0.000	0.000	0.000
342	A	702	ARG	1	0.769	0.869	31.298	-0.169	-0.169	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:361:VAL)