FMO DATABASE

FMODB ID: JQLL9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4597669.742589
FMO2-HF: Nuclear repulsion	4463383.47231
FMO2-HF: Total energy	-134286.27028
FMO2-MP2: Total energy	-134680.809308

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.
-6.783	-1.507	0.27	-2.08	-3.466	-0.004

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 : 0.012 / q_NPA : -0.003

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	0.092	0.038	3.802	-2.462	-0.338	-0.017	-1.023	-1.085	0.004
4	A	364	GLN	0	0.030	-0.005	5.706	0.013	0.013	0.000	0.000	0.000	0.000
5	A	365	GLN	0	0.013	0.013	3.480	-0.236	0.465	0.023	-0.228	-0.496	-0.001
6	A	366	SER	0	0.022	-0.001	3.227	-0.666	-0.153	0.043	-0.173	-0.383	-0.001
7	A	367	LEU	0	-0.009	0.002	5.784	0.047	0.047	0.000	0.000	0.000	0.000
8	A	368	ALA	0	-0.014	-0.008	9.275	0.042	0.042	0.000	0.000	0.000	0.000
9	A	369	ALA	0	0.015	0.014	7.750	0.027	0.027	0.000	0.000	0.000	0.000
10	A	370	TYR	0	0.050	0.020	9.598	0.053	0.053	0.000	0.000	0.000	0.000
11	A	371	ASN	0	-0.042	-0.049	11.429	0.061	0.061	0.000	0.000	0.000	0.000
12	A	372	GLN	0	0.027	0.023	12.874	0.019	0.019	0.000	0.000	0.000	0.000
13	A	373	ARG	1	0.876	0.967	9.505	0.471	0.471	0.000	0.000	0.000	0.000
14	A	374	LYS	1	0.979	0.984	15.073	0.189	0.189	0.000	0.000	0.000	0.000
15	A	375	ALA	0	-0.022	0.000	17.356	0.017	0.017	0.000	0.000	0.000	0.000
16	A	376	ASP	-1	-0.906	-0.951	17.299	-0.082	-0.082	0.000	0.000	0.000	0.000
17	A	377	LEU	0	-0.036	-0.022	19.218	0.011	0.011	0.000	0.000	0.000	0.000
18	A	378	VAL	0	0.014	0.006	21.120	0.010	0.010	0.000	0.000	0.000	0.000
19	A	379	ASN	0	0.033	0.001	22.404	0.008	0.008	0.000	0.000	0.000	0.000
20	A	380	ARG	1	0.907	0.958	21.031	0.107	0.107	0.000	0.000	0.000	0.000
21	A	381	SER	0	-0.028	-0.011	25.093	0.004	0.004	0.000	0.000	0.000	0.000
22	A	382	ILE	0	-0.001	0.003	27.258	0.005	0.005	0.000	0.000	0.000	0.000
23	A	383	ALA	0	0.003	0.001	28.443	0.005	0.005	0.000	0.000	0.000	0.000
24	A	384	GLN	0	0.005	0.006	27.671	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	385	MET	0	-0.039	-0.003	31.181	0.004	0.004	0.000	0.000	0.000	0.000
26	A	386	ARG	1	0.916	0.944	31.943	0.038	0.038	0.000	0.000	0.000	0.000
27	A	387	GLU	-1	-0.928	-0.954	33.316	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	388	ALA	0	0.025	0.011	35.459	0.003	0.003	0.000	0.000	0.000	0.000
29	A	389	THR	0	0.016	0.018	37.432	0.001	0.001	0.000	0.000	0.000	0.000
30	A	390	THR	0	0.031	0.024	38.234	0.003	0.003	0.000	0.000	0.000	0.000
31	A	391	LEU	0	-0.003	0.011	39.563	0.002	0.002	0.000	0.000	0.000	0.000
32	A	392	ALA	0	-0.016	-0.021	41.568	0.001	0.001	0.000	0.000	0.000	0.000
33	A	393	ASN	0	0.030	0.032	43.358	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	394	GLY	0	0.052	0.038	44.350	0.002	0.002	0.000	0.000	0.000	0.000
35	A	395	VAL	0	-0.028	-0.015	45.384	0.001	0.001	0.000	0.000	0.000	0.000
36	A	396	LEU	0	-0.010	-0.004	47.687	0.001	0.001	0.000	0.000	0.000	0.000
37	A	397	ALA	0	0.055	0.042	49.221	0.001	0.001	0.000	0.000	0.000	0.000
38	A	398	SER	0	-0.095	-0.050	50.157	0.001	0.001	0.000	0.000	0.000	0.000
39	A	399	LEU	0	-0.046	-0.027	51.694	0.001	0.001	0.000	0.000	0.000	0.000
40	A	400	ASN	0	-0.023	-0.015	54.008	0.000	0.000	0.000	0.000	0.000	0.000
41	A	401	LEU	0	-0.059	0.015	52.819	0.000	0.000	0.000	0.000	0.000	0.000
42	A	402	PRO	0	0.037	-0.019	52.023	0.000	0.000	0.000	0.000	0.000	0.000
43	A	403	ALA	0	0.028	0.010	54.864	0.000	0.000	0.000	0.000	0.000	0.000
44	A	404	ALA	0	0.053	0.017	57.727	0.000	0.000	0.000	0.000	0.000	0.000
45	A	405	ILE	0	-0.044	-0.024	56.359	0.000	0.000	0.000	0.000	0.000	0.000
46	A	406	GLU	-1	-0.874	-0.930	57.006	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	407	ASP	-1	-0.815	-0.869	61.259	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	408	VAL	0	-0.040	-0.022	63.858	0.000	0.000	0.000	0.000	0.000	0.000
49	A	409	SER	0	-0.017	0.017	67.118	0.001	0.001	0.000	0.000	0.000	0.000
50	A	410	GLY	0	0.025	0.018	67.029	0.000	0.000	0.000	0.000	0.000	0.000
51	A	411	ASP	-1	-0.913	-0.982	68.057	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	412	THR	0	-0.010	-0.014	66.537	0.000	0.000	0.000	0.000	0.000	0.000
53	A	413	VAL	0	0.029	0.011	61.487	0.000	0.000	0.000	0.000	0.000	0.000
54	A	414	PRO	0	0.022	0.020	59.440	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	415	GLN	0	0.053	0.007	59.424	0.000	0.000	0.000	0.000	0.000	0.000
56	A	416	SER	0	-0.068	-0.037	54.430	0.000	0.000	0.000	0.000	0.000	0.000
57	A	417	ILE	0	0.036	0.004	54.943	0.000	0.000	0.000	0.000	0.000	0.000
58	A	418	LEU	0	0.005	0.016	56.606	0.001	0.001	0.000	0.000	0.000	0.000
59	A	419	THR	0	-0.057	-0.035	52.911	0.000	0.000	0.000	0.000	0.000	0.000
60	A	420	LYS	1	0.928	0.971	50.290	0.019	0.019	0.000	0.000	0.000	0.000
61	A	421	SER	0	0.014	-0.008	52.858	0.000	0.000	0.000	0.000	0.000	0.000
62	A	422	ARG	1	0.941	0.956	55.225	0.014	0.014	0.000	0.000	0.000	0.000
63	A	423	SER	0	0.036	0.017	50.036	0.000	0.000	0.000	0.000	0.000	0.000
64	A	424	VAL	0	-0.025	-0.005	50.496	0.000	0.000	0.000	0.000	0.000	0.000
65	A	425	ILE	0	-0.026	-0.011	51.862	0.001	0.001	0.000	0.000	0.000	0.000
66	A	426	GLU	-1	-1.007	-1.004	50.580	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	427	GLN	0	-0.008	0.007	46.686	0.001	0.001	0.000	0.000	0.000	0.000
68	A	428	GLY	0	0.019	0.039	49.648	0.001	0.001	0.000	0.000	0.000	0.000
69	A	429	GLY	0	0.037	0.002	51.979	0.001	0.001	0.000	0.000	0.000	0.000
70	A	430	ILE	0	-0.011	-0.024	50.804	0.000	0.000	0.000	0.000	0.000	0.000
71	A	431	GLN	0	-0.045	-0.001	51.575	0.001	0.001	0.000	0.000	0.000	0.000
72	A	432	THR	0	-0.007	-0.035	46.258	0.002	0.002	0.000	0.000	0.000	0.000
73	A	433	VAL	0	0.021	0.009	45.645	0.001	0.001	0.000	0.000	0.000	0.000
74	A	434	ASP	-1	-0.748	-0.821	46.620	0.007	0.007	0.000	0.000	0.000	0.000
75	A	435	GLN	0	-0.031	-0.028	46.960	0.001	0.001	0.000	0.000	0.000	0.000
76	A	436	LEU	0	0.010	0.009	41.970	0.002	0.002	0.000	0.000	0.000	0.000
77	A	437	ILE	0	-0.008	-0.005	43.058	0.002	0.002	0.000	0.000	0.000	0.000
78	A	438	LYS	1	0.851	0.924	44.566	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	439	GLU	-1	-0.871	-0.948	42.445	0.016	0.016	0.000	0.000	0.000	0.000
80	A	440	LEU	0	0.019	0.016	37.957	0.003	0.003	0.000	0.000	0.000	0.000
81	A	441	PRO	0	-0.019	-0.016	39.385	0.004	0.004	0.000	0.000	0.000	0.000
82	A	442	GLU	-1	-0.928	-0.953	40.595	0.030	0.030	0.000	0.000	0.000	0.000
83	A	443	LEU	0	-0.035	-0.014	37.137	0.003	0.003	0.000	0.000	0.000	0.000
84	A	444	LEU	0	-0.057	-0.014	35.897	0.005	0.005	0.000	0.000	0.000	0.000
85	A	445	GLN	0	-0.030	-0.036	36.202	0.009	0.009	0.000	0.000	0.000	0.000
86	A	446	ARG	1	0.990	1.016	35.715	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	447	ASN	0	-0.019	-0.006	32.414	0.008	0.008	0.000	0.000	0.000	0.000
88	A	448	ARG	1	0.899	0.963	33.312	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	449	GLU	-1	-0.898	-0.950	34.615	0.062	0.062	0.000	0.000	0.000	0.000
90	A	450	ILE	0	0.017	0.020	31.279	0.005	0.005	0.000	0.000	0.000	0.000
91	A	451	LEU	0	-0.040	-0.003	28.152	0.010	0.010	0.000	0.000	0.000	0.000
92	A	452	ASP	-1	-0.853	-0.932	31.367	0.094	0.094	0.000	0.000	0.000	0.000
93	A	453	GLU	-1	-0.801	-0.882	33.849	0.098	0.098	0.000	0.000	0.000	0.000
94	A	454	SER	0	-0.050	-0.046	28.834	0.009	0.009	0.000	0.000	0.000	0.000
95	A	455	LEU	0	-0.072	-0.053	27.495	0.011	0.011	0.000	0.000	0.000	0.000
96	A	456	ARG	1	0.818	0.899	30.715	-0.092	-0.092	0.000	0.000	0.000	0.000
97	A	457	LEU	0	0.004	0.009	31.340	0.003	0.003	0.000	0.000	0.000	0.000
98	A	458	LEU	0	-0.045	-0.030	26.505	0.006	0.006	0.000	0.000	0.000	0.000
99	A	459	ASP	-1	-0.836	-0.914	30.451	0.144	0.144	0.000	0.000	0.000	0.000
100	A	460	GLU	-1	-0.937	-0.937	33.136	0.099	0.099	0.000	0.000	0.000	0.000
101	A	461	GLU	-1	-0.834	-0.924	30.948	0.157	0.157	0.000	0.000	0.000	0.000
102	A	462	GLU	-1	-0.841	-0.928	30.052	0.170	0.170	0.000	0.000	0.000	0.000
103	A	463	ALA	0	0.010	0.022	32.638	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	464	THR	0	0.025	0.016	36.249	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	465	ASP	-1	-0.804	-0.887	31.755	0.178	0.178	0.000	0.000	0.000	0.000
106	A	466	ASN	0	-0.006	-0.022	33.003	0.008	0.008	0.000	0.000	0.000	0.000
107	A	467	ASP	-1	-0.848	-0.918	35.778	0.096	0.096	0.000	0.000	0.000	0.000
108	A	468	LEU	0	-0.026	-0.022	35.911	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	469	ARG	1	0.850	0.908	31.915	-0.169	-0.169	0.000	0.000	0.000	0.000
110	A	470	ALA	0	-0.020	0.006	37.088	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	471	LYS	1	0.831	0.930	40.245	-0.098	-0.098	0.000	0.000	0.000	0.000
112	A	472	PHE	0	-0.026	-0.004	37.934	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	473	LYS	1	1.003	0.977	38.720	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	474	GLU	-1	-0.840	-0.921	37.362	0.136	0.136	0.000	0.000	0.000	0.000
115	A	475	ARG	1	0.767	0.874	31.516	-0.162	-0.162	0.000	0.000	0.000	0.000
116	A	476	TRP	0	-0.034	-0.012	31.399	0.018	0.018	0.000	0.000	0.000	0.000
117	A	477	GLN	0	-0.011	0.004	30.680	0.014	0.014	0.000	0.000	0.000	0.000
118	A	478	ARG	1	0.803	0.921	28.971	-0.183	-0.183	0.000	0.000	0.000	0.000
119	A	479	THR	0	0.050	0.020	23.766	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	480	PRO	0	-0.001	0.001	26.590	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	481	SER	0	0.001	-0.009	26.741	0.023	0.023	0.000	0.000	0.000	0.000
122	A	482	ASN	0	0.019	0.013	26.517	0.008	0.008	0.000	0.000	0.000	0.000
123	A	483	GLU	-1	-0.953	-0.993	22.730	0.308	0.308	0.000	0.000	0.000	0.000
124	A	484	LEU	0	-0.025	-0.011	22.157	0.026	0.026	0.000	0.000	0.000	0.000
125	A	485	TYR	0	0.032	-0.008	22.313	0.016	0.016	0.000	0.000	0.000	0.000
126	A	486	LYS	1	0.946	0.980	20.297	-0.298	-0.298	0.000	0.000	0.000	0.000
127	A	487	PRO	0	-0.002	0.007	17.423	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	488	LEU	0	0.027	0.014	19.457	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	489	ARG	1	0.843	0.902	22.392	-0.197	-0.197	0.000	0.000	0.000	0.000
130	A	490	ALA	0	-0.005	0.017	19.785	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	491	GLU	-1	-0.874	-0.959	19.361	0.205	0.205	0.000	0.000	0.000	0.000
132	A	492	GLY	0	0.030	0.015	21.641	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	493	THR	0	-0.050	-0.037	23.545	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	494	ASN	0	-0.007	-0.008	19.517	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	495	PHE	0	0.039	0.022	23.897	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	496	ARG	1	0.892	0.939	26.481	-0.112	-0.112	0.000	0.000	0.000	0.000
137	A	497	THR	0	-0.001	0.008	25.807	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	498	VAL	0	-0.021	-0.007	24.939	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	499	LEU	0	0.001	-0.002	27.767	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	500	ASP	-1	-0.898	-0.958	31.125	0.061	0.061	0.000	0.000	0.000	0.000
141	A	501	LYS	1	0.913	0.941	28.509	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	502	ALA	0	0.000	0.013	31.500	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	503	VAL	0	0.043	0.023	33.057	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	504	GLN	0	-0.028	-0.007	34.776	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	505	ALA	0	-0.006	0.004	34.006	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	506	ASP	-1	-0.865	-0.963	36.068	0.019	0.019	0.000	0.000	0.000	0.000
147	A	507	GLY	0	-0.017	-0.001	38.654	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	508	GLN	0	-0.037	-0.021	36.672	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	509	VAL	0	-0.005	0.015	39.285	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	510	LYS	1	0.952	0.978	41.274	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	511	GLU	-1	-0.955	-0.970	44.161	0.010	0.010	0.000	0.000	0.000	0.000
152	A	512	CYS	0	-0.027	-0.024	43.011	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	513	TYR	0	-0.001	-0.028	45.257	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	514	GLN	0	-0.054	-0.046	47.037	0.000	0.000	0.000	0.000	0.000	0.000
155	A	515	SER	0	-0.067	-0.012	48.735	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	516	HIS	0	0.035	0.008	46.730	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	517	ARG	1	0.806	0.889	50.969	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	518	ASP	-1	-0.880	-0.943	52.399	0.001	0.001	0.000	0.000	0.000	0.000
159	A	519	THR	0	0.024	0.005	53.993	0.000	0.000	0.000	0.000	0.000	0.000
160	A	520	ILE	0	0.006	0.009	49.236	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	521	VAL	0	-0.047	-0.020	53.655	0.000	0.000	0.000	0.000	0.000	0.000
162	A	522	LEU	0	-0.007	-0.006	56.556	0.000	0.000	0.000	0.000	0.000	0.000
163	A	523	LEU	0	-0.016	-0.002	52.896	0.000	0.000	0.000	0.000	0.000	0.000
164	A	524	CYS	0	-0.028	0.014	54.516	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	525	LYS	1	0.855	0.959	57.174	0.001	0.001	0.000	0.000	0.000	0.000
166	A	526	PRO	0	0.024	0.002	60.965	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	527	GLU	-1	-0.884	-0.954	62.900	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	528	PRO	0	0.015	0.011	63.879	0.000	0.000	0.000	0.000	0.000	0.000
169	A	529	GLU	-1	-0.932	-0.969	64.680	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	530	LEU	0	-0.021	-0.010	59.637	0.000	0.000	0.000	0.000	0.000	0.000
171	A	531	ASN	0	0.001	-0.028	63.352	0.000	0.000	0.000	0.000	0.000	0.000
172	A	532	ALA	0	-0.051	-0.001	65.711	0.000	0.000	0.000	0.000	0.000	0.000
173	A	533	ALA	0	-0.002	-0.003	63.807	0.000	0.000	0.000	0.000	0.000	0.000
174	A	534	ILE	0	-0.056	-0.025	61.475	0.000	0.000	0.000	0.000	0.000	0.000
175	A	535	PRO	0	-0.002	0.010	64.621	0.000	0.000	0.000	0.000	0.000	0.000
176	A	536	SER	0	0.024	0.026	66.943	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	537	ALA	0	-0.032	-0.025	68.309	0.000	0.000	0.000	0.000	0.000	0.000
178	A	538	ASN	0	-0.035	-0.017	70.266	0.000	0.000	0.000	0.000	0.000	0.000
179	A	539	PRO	0	0.036	0.038	68.579	0.000	0.000	0.000	0.000	0.000	0.000
180	A	540	ALA	0	0.026	0.008	66.324	0.000	0.000	0.000	0.000	0.000	0.000
181	A	541	LYS	1	0.935	0.954	68.371	0.011	0.011	0.000	0.000	0.000	0.000
182	A	542	THR	0	-0.014	-0.009	68.460	0.000	0.000	0.000	0.000	0.000	0.000
183	A	543	MET	0	0.002	0.011	64.228	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	544	GLN	0	-0.018	-0.017	65.363	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	545	GLY	0	0.003	0.023	65.545	0.000	0.000	0.000	0.000	0.000	0.000
186	A	546	SER	0	-0.009	-0.004	65.023	0.000	0.000	0.000	0.000	0.000	0.000
187	A	547	GLU	-1	-0.883	-0.965	61.473	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	548	VAL	0	0.056	0.029	59.569	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	549	VAL	0	0.001	0.008	59.175	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	550	ASN	0	-0.013	-0.010	58.995	0.000	0.000	0.000	0.000	0.000	0.000
191	A	551	VAL	0	-0.001	0.010	55.535	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	552	LEU	0	0.002	-0.008	54.158	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	553	LYS	1	0.976	0.992	54.081	0.022	0.022	0.000	0.000	0.000	0.000
194	A	554	SER	0	0.004	0.019	53.439	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	555	LEU	0	-0.013	-0.019	50.496	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	556	LEU	0	-0.006	-0.019	49.448	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	557	SER	0	-0.015	0.003	49.499	0.000	0.000	0.000	0.000	0.000	0.000
198	A	558	ASN	0	0.001	0.002	47.040	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	559	LEU	0	-0.019	-0.014	43.584	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	560	ASP	-1	-0.890	-0.966	44.346	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	561	GLU	-1	-0.962	-0.981	44.279	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	562	VAL	0	-0.044	-0.009	39.545	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	563	LYS	1	0.859	0.904	39.595	0.028	0.028	0.000	0.000	0.000	0.000
204	A	564	LYS	1	0.931	0.964	39.838	0.035	0.035	0.000	0.000	0.000	0.000
205	A	565	GLU	-1	-0.945	-0.957	37.437	-0.067	-0.067	0.000	0.000	0.000	0.000
206	A	566	ARG	1	0.771	0.836	35.594	0.048	0.048	0.000	0.000	0.000	0.000
207	A	567	GLU	-1	-0.890	-0.928	34.822	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	568	GLY	0	-0.022	-0.005	34.972	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	569	LEU	0	0.003	-0.010	31.828	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	570	GLU	-1	-0.844	-0.899	30.448	-0.054	-0.054	0.000	0.000	0.000	0.000
211	A	571	ASN	0	-0.015	-0.023	29.820	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	572	ASP	-1	-0.931	-0.960	29.936	-0.087	-0.087	0.000	0.000	0.000	0.000
213	A	573	LEU	0	-0.058	-0.050	25.416	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	574	LYS	1	0.936	0.972	25.057	0.038	0.038	0.000	0.000	0.000	0.000
215	A	575	SER	0	-0.064	-0.026	25.729	0.000	0.000	0.000	0.000	0.000	0.000
216	A	576	VAL	0	0.007	0.022	22.147	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	577	ASN	0	-0.041	-0.022	20.934	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	578	PHE	0	0.011	-0.012	15.990	0.000	0.000	0.000	0.000	0.000	0.000
219	A	579	ASP	-1	-0.852	-0.904	16.582	-0.274	-0.274	0.000	0.000	0.000	0.000
220	A	580	MET	0	0.004	0.005	11.350	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	581	THR	0	0.022	0.003	11.554	-0.093	-0.093	0.000	0.000	0.000	0.000
222	A	582	SER	0	0.016	-0.014	11.839	-0.079	-0.079	0.000	0.000	0.000	0.000
223	A	583	LYS	1	0.921	0.970	12.909	0.335	0.335	0.000	0.000	0.000	0.000
224	A	584	PHE	0	0.030	0.012	7.351	-0.083	-0.083	0.000	0.000	0.000	0.000
225	A	585	LEU	0	-0.029	-0.016	8.580	-0.178	-0.178	0.000	0.000	0.000	0.000
226	A	586	THR	0	-0.013	-0.006	10.623	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	587	ALA	0	0.025	0.016	9.137	0.014	0.014	0.000	0.000	0.000	0.000
228	A	588	LEU	0	-0.025	-0.001	5.797	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	589	ALA	0	-0.060	-0.044	8.770	0.061	0.061	0.000	0.000	0.000	0.000
230	A	590	GLN	0	-0.062	-0.026	12.075	0.067	0.067	0.000	0.000	0.000	0.000
231	A	591	ASP	-1	-0.920	-0.966	9.918	-0.829	-0.829	0.000	0.000	0.000	0.000
232	A	592	GLY	0	-0.017	0.015	8.795	0.009	0.009	0.000	0.000	0.000	0.000
233	A	593	VAL	0	-0.046	-0.026	4.178	-0.545	-0.399	-0.001	-0.014	-0.132	0.000
234	A	594	ILE	0	-0.007	-0.007	3.123	-0.161	0.438	0.053	-0.112	-0.539	0.000
235	A	595	ASN	0	-0.015	-0.004	2.975	-2.375	-1.267	0.170	-0.520	-0.757	-0.006
236	A	596	GLU	-1	-0.773	-0.898	4.248	-0.372	-0.287	-0.001	-0.010	-0.074	0.000
237	A	597	GLU	-1	-0.928	-0.950	6.011	-0.262	-0.262	0.000	0.000	0.000	0.000
238	A	598	ALA	0	0.026	0.004	8.936	0.125	0.125	0.000	0.000	0.000	0.000
239	A	599	LEU	0	0.000	-0.002	8.135	0.101	0.101	0.000	0.000	0.000	0.000
240	A	600	SER	0	-0.016	-0.036	9.827	0.115	0.115	0.000	0.000	0.000	0.000
241	A	601	VAL	0	-0.016	-0.005	12.040	0.078	0.078	0.000	0.000	0.000	0.000
242	A	602	THR	0	-0.003	0.016	13.895	0.068	0.068	0.000	0.000	0.000	0.000
243	A	603	GLU	-1	-0.887	-0.951	14.299	-0.356	-0.356	0.000	0.000	0.000	0.000
244	A	604	LEU	0	-0.044	-0.029	15.174	0.044	0.044	0.000	0.000	0.000	0.000
245	A	605	ASP	-1	-0.895	-0.940	17.863	-0.200	-0.200	0.000	0.000	0.000	0.000
246	A	606	ARG	1	0.879	0.936	18.698	0.315	0.315	0.000	0.000	0.000	0.000
247	A	607	VAL	0	-0.114	-0.044	19.208	0.022	0.022	0.000	0.000	0.000	0.000
248	A	608	TYR	0	0.029	0.009	19.324	0.013	0.013	0.000	0.000	0.000	0.000
249	A	609	GLY	0	0.043	0.040	23.005	0.017	0.017	0.000	0.000	0.000	0.000
250	A	610	GLY	0	-0.020	0.003	24.630	0.012	0.012	0.000	0.000	0.000	0.000
251	A	611	LEU	0	0.039	-0.001	26.795	0.010	0.010	0.000	0.000	0.000	0.000
252	A	612	THR	0	0.001	-0.011	24.062	0.011	0.011	0.000	0.000	0.000	0.000
253	A	613	THR	0	-0.012	-0.010	27.332	0.009	0.009	0.000	0.000	0.000	0.000
254	A	614	LYS	1	0.947	0.966	29.699	0.100	0.100	0.000	0.000	0.000	0.000
255	A	615	VAL	0	0.050	0.044	28.893	0.007	0.007	0.000	0.000	0.000	0.000
256	A	616	GLN	0	0.028	0.006	29.605	0.007	0.007	0.000	0.000	0.000	0.000
257	A	617	GLU	-1	-0.941	-0.957	32.449	-0.068	-0.068	0.000	0.000	0.000	0.000
258	A	618	SER	0	0.037	0.022	35.047	0.007	0.007	0.000	0.000	0.000	0.000
259	A	619	LEU	0	-0.010	-0.021	32.415	0.005	0.005	0.000	0.000	0.000	0.000
260	A	620	LYS	1	0.967	0.986	35.695	0.076	0.076	0.000	0.000	0.000	0.000
261	A	621	LYS	1	0.926	0.959	38.211	0.066	0.066	0.000	0.000	0.000	0.000
262	A	622	GLN	0	0.010	0.004	39.693	0.002	0.002	0.000	0.000	0.000	0.000
263	A	623	GLU	-1	-0.943	-0.963	39.253	-0.051	-0.051	0.000	0.000	0.000	0.000
264	A	624	GLY	0	0.000	-0.002	41.940	0.003	0.003	0.000	0.000	0.000	0.000
265	A	625	LEU	0	-0.020	-0.008	44.276	0.003	0.003	0.000	0.000	0.000	0.000
266	A	626	LEU	0	0.059	0.017	43.164	0.002	0.002	0.000	0.000	0.000	0.000
267	A	627	LYS	1	0.941	0.993	46.407	0.043	0.043	0.000	0.000	0.000	0.000
268	A	628	ASN	0	-0.038	-0.036	48.031	0.003	0.003	0.000	0.000	0.000	0.000
269	A	629	ILE	0	0.009	0.005	48.270	0.002	0.002	0.000	0.000	0.000	0.000
270	A	630	GLN	0	0.015	-0.002	49.029	0.003	0.003	0.000	0.000	0.000	0.000
271	A	631	VAL	0	-0.023	-0.012	52.334	0.002	0.002	0.000	0.000	0.000	0.000
272	A	632	SER	0	0.022	0.003	54.584	0.001	0.001	0.000	0.000	0.000	0.000
273	A	633	HIS	0	0.044	0.022	55.113	0.001	0.001	0.000	0.000	0.000	0.000
274	A	634	GLN	0	-0.018	0.000	56.374	0.002	0.002	0.000	0.000	0.000	0.000
275	A	635	GLU	-1	-0.981	-0.999	58.625	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	636	PHE	0	0.011	-0.002	59.345	0.001	0.001	0.000	0.000	0.000	0.000
277	A	637	SER	0	0.006	-0.006	59.499	0.001	0.001	0.000	0.000	0.000	0.000
278	A	638	LYS	1	0.891	0.956	62.127	0.021	0.021	0.000	0.000	0.000	0.000
279	A	639	MET	0	-0.070	-0.011	64.717	0.001	0.001	0.000	0.000	0.000	0.000
280	A	640	LYS	1	0.899	0.957	60.151	0.015	0.015	0.000	0.000	0.000	0.000
281	A	641	GLN	0	-0.028	-0.018	66.058	0.000	0.000	0.000	0.000	0.000	0.000
282	A	642	SER	0	0.042	0.004	66.625	0.000	0.000	0.000	0.000	0.000	0.000
283	A	643	ASN	0	-0.066	-0.023	68.375	0.000	0.000	0.000	0.000	0.000	0.000
284	A	644	ASN	0	0.028	0.009	68.885	0.000	0.000	0.000	0.000	0.000	0.000
285	A	645	GLU	-1	-0.795	-0.924	68.356	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	646	ALA	0	-0.042	-0.015	66.770	0.000	0.000	0.000	0.000	0.000	0.000
287	A	647	ASN	0	-0.012	-0.005	64.015	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	648	LEU	0	0.022	0.026	63.172	0.000	0.000	0.000	0.000	0.000	0.000
289	A	649	ARG	1	0.764	0.849	63.449	0.011	0.011	0.000	0.000	0.000	0.000
290	A	650	GLU	-1	-0.850	-0.919	59.598	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	651	GLU	-1	-0.946	-0.990	58.917	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	652	VAL	0	0.002	0.006	58.184	0.000	0.000	0.000	0.000	0.000	0.000
293	A	653	LEU	0	0.008	0.000	58.386	0.000	0.000	0.000	0.000	0.000	0.000
294	A	654	LYS	1	0.915	0.964	54.712	0.012	0.012	0.000	0.000	0.000	0.000
295	A	655	ASN	0	0.012	0.001	53.837	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	656	LEU	0	0.013	0.003	53.708	0.000	0.000	0.000	0.000	0.000	0.000
297	A	657	ALA	0	-0.041	-0.018	51.723	0.000	0.000	0.000	0.000	0.000	0.000
298	A	658	THR	0	-0.008	-0.002	48.903	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	659	ALA	0	0.024	0.015	48.822	0.000	0.000	0.000	0.000	0.000	0.000
300	A	660	TYR	0	-0.053	-0.028	47.535	0.000	0.000	0.000	0.000	0.000	0.000
301	A	661	ASP	-1	-0.865	-0.934	45.357	-0.019	-0.019	0.000	0.000	0.000	0.000
302	A	662	ASN	0	0.012	-0.010	44.759	0.000	0.000	0.000	0.000	0.000	0.000
303	A	663	PHE	0	0.008	0.020	44.800	0.001	0.001	0.000	0.000	0.000	0.000
304	A	664	VAL	0	0.009	0.001	42.225	0.001	0.001	0.000	0.000	0.000	0.000
305	A	665	GLU	-1	-0.931	-0.972	39.072	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	666	LEU	0	-0.073	-0.050	40.409	0.001	0.001	0.000	0.000	0.000	0.000
307	A	667	VAL	0	-0.008	-0.007	41.606	0.002	0.002	0.000	0.000	0.000	0.000
308	A	668	ALA	0	-0.021	0.003	37.792	0.001	0.001	0.000	0.000	0.000	0.000
309	A	669	ASN	0	0.022	0.014	36.515	0.003	0.003	0.000	0.000	0.000	0.000
310	A	670	LEU	0	0.039	0.005	36.638	0.002	0.002	0.000	0.000	0.000	0.000
311	A	671	LYS	1	0.947	0.974	37.947	0.010	0.010	0.000	0.000	0.000	0.000
312	A	672	GLU	-1	-0.966	-0.979	32.610	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	673	GLY	0	0.038	0.026	33.104	0.003	0.003	0.000	0.000	0.000	0.000
314	A	674	THR	0	0.006	-0.010	34.553	0.004	0.004	0.000	0.000	0.000	0.000
315	A	675	LYS	1	0.929	0.968	30.940	0.016	0.016	0.000	0.000	0.000	0.000
316	A	676	PHE	0	0.039	0.018	27.428	0.005	0.005	0.000	0.000	0.000	0.000
317	A	677	TYR	0	0.047	0.006	30.552	0.009	0.009	0.000	0.000	0.000	0.000
318	A	678	ASN	0	-0.029	-0.014	32.677	0.009	0.009	0.000	0.000	0.000	0.000
319	A	679	GLU	-1	-0.916	-0.956	27.999	0.009	0.009	0.000	0.000	0.000	0.000
320	A	680	LEU	0	-0.044	-0.022	27.537	0.008	0.008	0.000	0.000	0.000	0.000
321	A	681	THR	0	-0.001	-0.015	29.003	0.008	0.008	0.000	0.000	0.000	0.000
322	A	682	GLU	-1	-0.952	-0.971	28.739	0.039	0.039	0.000	0.000	0.000	0.000
323	A	683	ILE	0	-0.054	-0.029	23.782	0.011	0.011	0.000	0.000	0.000	0.000
324	A	684	LEU	0	0.003	-0.003	25.990	0.017	0.017	0.000	0.000	0.000	0.000
325	A	685	VAL	0	0.034	0.022	28.245	0.009	0.009	0.000	0.000	0.000	0.000
326	A	686	ARG	1	0.914	0.962	22.207	-0.086	-0.086	0.000	0.000	0.000	0.000
327	A	687	PHE	0	-0.035	-0.003	22.809	0.015	0.015	0.000	0.000	0.000	0.000
328	A	688	GLN	0	0.084	0.043	25.557	0.010	0.010	0.000	0.000	0.000	0.000
329	A	689	ASN	0	-0.002	0.004	27.761	0.004	0.004	0.000	0.000	0.000	0.000
330	A	690	LYS	1	0.924	0.975	19.124	-0.244	-0.244	0.000	0.000	0.000	0.000
331	A	691	CYS	0	-0.044	-0.030	25.352	0.016	0.016	0.000	0.000	0.000	0.000
332	A	692	SER	0	0.024	0.009	26.797	0.002	0.002	0.000	0.000	0.000	0.000
333	A	693	ASP	-1	-0.922	-0.967	26.319	0.148	0.148	0.000	0.000	0.000	0.000
334	A	694	ILE	0	-0.100	-0.047	21.999	0.013	0.013	0.000	0.000	0.000	0.000
335	A	695	VAL	0	0.034	0.016	26.072	0.005	0.005	0.000	0.000	0.000	0.000
336	A	696	PHE	0	-0.018	-0.005	29.362	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	697	ALA	0	0.047	0.019	26.923	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	698	ARG	1	0.882	0.952	27.151	-0.219	-0.219	0.000	0.000	0.000	0.000
339	A	699	LYS	1	0.913	0.939	29.185	-0.119	-0.119	0.000	0.000	0.000	0.000
340	A	700	THR	0	-0.047	-0.031	31.903	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	701	GLU	-1	-0.917	-0.924	27.689	0.225	0.225	0.000	0.000	0.000	0.000
342	A	702	ARG	1	0.815	0.919	31.592	-0.167	-0.167	0.000	0.000	0.000	0.000

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