FMO DATABASE

FMODB ID: 3J99L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4602437.447048
FMO2-HF: Nuclear repulsion	4468148.334074
FMO2-HF: Total energy	-134289.112974
FMO2-MP2: Total energy	-134683.604395

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.
-6.275	-1.28	0.269	-2.001	-3.263	-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 : -0.002 / q_NPA : -0.011

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	0.085	0.040	3.815	-2.296	-0.248	-0.017	-0.983	-1.049	0.004
4	A	364	GLN	0	0.049	0.008	5.788	0.007	0.007	0.000	0.000	0.000	0.000
5	A	365	GLN	0	0.014	0.014	3.539	0.106	0.663	0.021	-0.213	-0.365	-0.001
6	A	366	SER	0	0.016	-0.008	3.304	-0.606	-0.138	0.032	-0.154	-0.345	-0.001
7	A	367	LEU	0	-0.005	0.001	5.734	0.027	0.027	0.000	0.000	0.000	0.000
8	A	368	ALA	0	-0.012	-0.005	9.259	0.035	0.035	0.000	0.000	0.000	0.000
9	A	369	ALA	0	0.016	0.013	7.780	0.019	0.019	0.000	0.000	0.000	0.000
10	A	370	TYR	0	0.071	0.025	9.641	0.038	0.038	0.000	0.000	0.000	0.000
11	A	371	ASN	0	-0.035	-0.042	11.432	0.044	0.044	0.000	0.000	0.000	0.000
12	A	372	GLN	0	0.016	0.018	12.922	0.014	0.014	0.000	0.000	0.000	0.000
13	A	373	ARG	1	0.727	0.837	9.048	0.457	0.457	0.000	0.000	0.000	0.000
14	A	374	LYS	1	0.955	0.979	15.102	0.173	0.173	0.000	0.000	0.000	0.000
15	A	375	ALA	0	-0.015	-0.002	17.425	0.014	0.014	0.000	0.000	0.000	0.000
16	A	376	ASP	-1	-0.831	-0.890	18.010	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	377	LEU	0	0.019	0.009	19.240	0.009	0.009	0.000	0.000	0.000	0.000
18	A	378	VAL	0	0.021	0.015	21.143	0.008	0.008	0.000	0.000	0.000	0.000
19	A	379	ASN	0	0.015	-0.007	21.968	0.009	0.009	0.000	0.000	0.000	0.000
20	A	380	ARG	1	0.790	0.882	20.308	0.092	0.092	0.000	0.000	0.000	0.000
21	A	381	SER	0	-0.024	-0.023	25.010	0.003	0.003	0.000	0.000	0.000	0.000
22	A	382	ILE	0	-0.011	-0.001	27.144	0.004	0.004	0.000	0.000	0.000	0.000
23	A	383	ALA	0	0.004	0.001	28.417	0.005	0.005	0.000	0.000	0.000	0.000
24	A	384	GLN	0	0.011	0.010	27.646	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	385	MET	0	-0.041	-0.010	31.183	0.003	0.003	0.000	0.000	0.000	0.000
26	A	386	ARG	1	0.779	0.850	32.505	0.029	0.029	0.000	0.000	0.000	0.000
27	A	387	GLU	-1	-0.931	-0.945	33.248	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	388	ALA	0	0.004	0.000	35.471	0.002	0.002	0.000	0.000	0.000	0.000
29	A	389	THR	0	0.022	0.001	37.431	0.001	0.001	0.000	0.000	0.000	0.000
30	A	390	THR	0	0.022	0.013	38.108	0.002	0.002	0.000	0.000	0.000	0.000
31	A	391	LEU	0	-0.010	0.009	39.583	0.002	0.002	0.000	0.000	0.000	0.000
32	A	392	ALA	0	-0.023	-0.023	41.567	0.001	0.001	0.000	0.000	0.000	0.000
33	A	393	ASN	0	-0.020	-0.023	43.448	0.000	0.000	0.000	0.000	0.000	0.000
34	A	394	GLY	0	0.052	0.040	44.354	0.002	0.002	0.000	0.000	0.000	0.000
35	A	395	VAL	0	-0.032	-0.017	45.306	0.001	0.001	0.000	0.000	0.000	0.000
36	A	396	LEU	0	-0.014	0.000	47.677	0.001	0.001	0.000	0.000	0.000	0.000
37	A	397	ALA	0	0.069	0.049	49.223	0.001	0.001	0.000	0.000	0.000	0.000
38	A	398	SER	0	-0.082	-0.054	50.181	0.001	0.001	0.000	0.000	0.000	0.000
39	A	399	LEU	0	-0.038	-0.022	51.321	0.000	0.000	0.000	0.000	0.000	0.000
40	A	400	ASN	0	-0.014	-0.017	54.005	0.000	0.000	0.000	0.000	0.000	0.000
41	A	401	LEU	0	-0.063	0.018	52.817	0.000	0.000	0.000	0.000	0.000	0.000
42	A	402	PRO	0	0.040	-0.015	52.010	0.000	0.000	0.000	0.000	0.000	0.000
43	A	403	ALA	0	0.035	0.013	54.885	0.000	0.000	0.000	0.000	0.000	0.000
44	A	404	ALA	0	0.062	0.017	57.747	0.000	0.000	0.000	0.000	0.000	0.000
45	A	405	ILE	0	-0.052	-0.030	56.406	0.000	0.000	0.000	0.000	0.000	0.000
46	A	406	GLU	-1	-0.881	-0.911	57.516	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	407	ASP	-1	-0.826	-0.874	61.288	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	408	VAL	0	-0.044	-0.025	63.881	0.000	0.000	0.000	0.000	0.000	0.000
49	A	409	SER	0	-0.031	-0.043	67.143	0.000	0.000	0.000	0.000	0.000	0.000
50	A	410	GLY	0	0.027	0.027	67.047	0.000	0.000	0.000	0.000	0.000	0.000
51	A	411	ASP	-1	-0.884	-0.929	68.076	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	412	THR	0	-0.024	-0.015	66.614	0.000	0.000	0.000	0.000	0.000	0.000
53	A	413	VAL	0	0.040	0.022	61.556	0.000	0.000	0.000	0.000	0.000	0.000
54	A	414	PRO	0	0.006	0.013	59.497	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	415	GLN	0	0.051	0.007	59.481	0.000	0.000	0.000	0.000	0.000	0.000
56	A	416	SER	0	-0.061	-0.054	54.419	0.001	0.001	0.000	0.000	0.000	0.000
57	A	417	ILE	0	0.031	0.000	54.986	0.000	0.000	0.000	0.000	0.000	0.000
58	A	418	LEU	0	0.013	0.022	56.643	0.001	0.001	0.000	0.000	0.000	0.000
59	A	419	THR	0	-0.044	-0.033	53.118	0.001	0.001	0.000	0.000	0.000	0.000
60	A	420	LYS	1	0.797	0.906	49.051	0.015	0.015	0.000	0.000	0.000	0.000
61	A	421	SER	0	0.009	-0.002	52.909	0.001	0.001	0.000	0.000	0.000	0.000
62	A	422	ARG	1	0.949	0.961	55.281	0.012	0.012	0.000	0.000	0.000	0.000
63	A	423	SER	0	0.009	0.021	49.690	0.001	0.001	0.000	0.000	0.000	0.000
64	A	424	VAL	0	0.028	0.009	50.480	0.000	0.000	0.000	0.000	0.000	0.000
65	A	425	ILE	0	-0.024	-0.012	51.919	0.001	0.001	0.000	0.000	0.000	0.000
66	A	426	GLU	-1	-0.993	-0.991	50.753	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	427	GLN	0	-0.075	-0.030	46.481	0.000	0.000	0.000	0.000	0.000	0.000
68	A	428	GLY	0	0.021	0.033	49.717	0.001	0.001	0.000	0.000	0.000	0.000
69	A	429	GLY	0	0.035	0.007	52.044	0.001	0.001	0.000	0.000	0.000	0.000
70	A	430	ILE	0	0.007	-0.019	50.860	0.000	0.000	0.000	0.000	0.000	0.000
71	A	431	GLN	0	-0.052	-0.008	51.623	0.001	0.001	0.000	0.000	0.000	0.000
72	A	432	THR	0	-0.020	-0.036	46.350	0.002	0.002	0.000	0.000	0.000	0.000
73	A	433	VAL	0	0.014	0.008	45.624	0.001	0.001	0.000	0.000	0.000	0.000
74	A	434	ASP	-1	-0.760	-0.815	46.666	0.011	0.011	0.000	0.000	0.000	0.000
75	A	435	GLN	0	-0.009	-0.009	47.053	0.001	0.001	0.000	0.000	0.000	0.000
76	A	436	LEU	0	0.008	0.008	41.849	0.002	0.002	0.000	0.000	0.000	0.000
77	A	437	ILE	0	-0.004	-0.007	43.201	0.003	0.003	0.000	0.000	0.000	0.000
78	A	438	LYS	1	0.745	0.875	44.605	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	439	GLU	-1	-0.919	-0.961	42.440	0.020	0.020	0.000	0.000	0.000	0.000
80	A	440	LEU	0	0.023	0.017	37.951	0.003	0.003	0.000	0.000	0.000	0.000
81	A	441	PRO	0	-0.009	-0.012	39.430	0.004	0.004	0.000	0.000	0.000	0.000
82	A	442	GLU	-1	-0.831	-0.915	40.633	0.032	0.032	0.000	0.000	0.000	0.000
83	A	443	LEU	0	-0.018	-0.005	37.197	0.003	0.003	0.000	0.000	0.000	0.000
84	A	444	LEU	0	-0.054	-0.014	35.721	0.005	0.005	0.000	0.000	0.000	0.000
85	A	445	GLN	0	0.022	-0.010	36.241	0.007	0.007	0.000	0.000	0.000	0.000
86	A	446	ARG	1	0.929	0.971	35.347	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	447	ASN	0	-0.024	-0.008	32.489	0.008	0.008	0.000	0.000	0.000	0.000
88	A	448	ARG	1	0.874	0.931	33.316	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	449	GLU	-1	-0.905	-0.956	34.616	0.065	0.065	0.000	0.000	0.000	0.000
90	A	450	ILE	0	0.001	0.015	31.387	0.005	0.005	0.000	0.000	0.000	0.000
91	A	451	LEU	0	-0.035	0.008	28.104	0.011	0.011	0.000	0.000	0.000	0.000
92	A	452	ASP	-1	-0.841	-0.918	31.365	0.101	0.101	0.000	0.000	0.000	0.000
93	A	453	GLU	-1	-0.761	-0.840	33.845	0.102	0.102	0.000	0.000	0.000	0.000
94	A	454	SER	0	-0.050	-0.061	28.834	0.008	0.008	0.000	0.000	0.000	0.000
95	A	455	LEU	0	-0.059	-0.047	27.374	0.011	0.011	0.000	0.000	0.000	0.000
96	A	456	ARG	1	0.772	0.859	30.709	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	457	LEU	0	0.002	0.010	31.309	0.003	0.003	0.000	0.000	0.000	0.000
98	A	458	LEU	0	-0.051	-0.031	26.543	0.006	0.006	0.000	0.000	0.000	0.000
99	A	459	ASP	-1	-0.833	-0.915	30.440	0.148	0.148	0.000	0.000	0.000	0.000
100	A	460	GLU	-1	-0.913	-0.923	33.125	0.100	0.100	0.000	0.000	0.000	0.000
101	A	461	GLU	-1	-0.800	-0.918	31.034	0.159	0.159	0.000	0.000	0.000	0.000
102	A	462	GLU	-1	-0.819	-0.904	30.165	0.177	0.177	0.000	0.000	0.000	0.000
103	A	463	ALA	0	0.008	0.020	32.622	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	464	THR	0	0.011	0.010	36.260	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	465	ASP	-1	-0.773	-0.852	31.596	0.180	0.180	0.000	0.000	0.000	0.000
106	A	466	ASN	0	0.009	-0.009	32.807	0.007	0.007	0.000	0.000	0.000	0.000
107	A	467	ASP	-1	-0.817	-0.880	35.759	0.096	0.096	0.000	0.000	0.000	0.000
108	A	468	LEU	0	-0.013	-0.019	35.866	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	469	ARG	1	0.824	0.887	31.810	-0.170	-0.170	0.000	0.000	0.000	0.000
110	A	470	ALA	0	-0.025	0.002	37.065	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	471	LYS	1	0.785	0.887	40.222	-0.100	-0.100	0.000	0.000	0.000	0.000
112	A	472	PHE	0	-0.012	-0.002	37.856	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	473	LYS	1	0.998	0.977	38.720	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	474	GLU	-1	-0.809	-0.894	37.365	0.136	0.136	0.000	0.000	0.000	0.000
115	A	475	ARG	1	0.751	0.853	31.269	-0.164	-0.164	0.000	0.000	0.000	0.000
116	A	476	TRP	0	-0.061	-0.036	31.331	0.017	0.017	0.000	0.000	0.000	0.000
117	A	477	GLN	0	-0.035	-0.008	30.654	0.018	0.018	0.000	0.000	0.000	0.000
118	A	478	ARG	1	0.778	0.898	28.952	-0.180	-0.180	0.000	0.000	0.000	0.000
119	A	479	THR	0	0.055	0.021	23.720	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	480	PRO	0	-0.015	0.000	26.749	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	481	SER	0	0.045	0.010	26.720	0.022	0.022	0.000	0.000	0.000	0.000
122	A	482	ASN	0	-0.016	0.004	26.500	0.006	0.006	0.000	0.000	0.000	0.000
123	A	483	GLU	-1	-0.863	-0.933	22.709	0.301	0.301	0.000	0.000	0.000	0.000
124	A	484	LEU	0	-0.019	-0.005	22.170	0.027	0.027	0.000	0.000	0.000	0.000
125	A	485	TYR	0	0.055	0.009	22.298	0.016	0.016	0.000	0.000	0.000	0.000
126	A	486	LYS	1	0.835	0.920	20.344	-0.301	-0.301	0.000	0.000	0.000	0.000
127	A	487	PRO	0	0.005	0.003	17.402	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	488	LEU	0	0.040	0.023	19.447	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	489	ARG	1	0.839	0.888	22.384	-0.204	-0.204	0.000	0.000	0.000	0.000
130	A	490	ALA	0	-0.007	0.017	19.790	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	491	GLU	-1	-0.832	-0.918	20.239	0.222	0.222	0.000	0.000	0.000	0.000
132	A	492	GLY	0	0.051	0.017	21.641	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	493	THR	0	-0.019	-0.021	23.480	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	494	ASN	0	-0.024	-0.010	19.621	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	495	PHE	0	0.036	0.018	23.901	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	496	ARG	1	0.883	0.926	26.492	-0.120	-0.120	0.000	0.000	0.000	0.000
137	A	497	THR	0	-0.010	-0.002	25.730	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	498	VAL	0	-0.026	-0.011	24.809	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	499	LEU	0	0.010	0.006	27.774	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	500	ASP	-1	-0.850	-0.913	31.085	0.066	0.066	0.000	0.000	0.000	0.000
141	A	501	LYS	1	0.859	0.911	28.624	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	502	ALA	0	-0.003	0.013	31.490	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	503	VAL	0	0.057	0.028	33.068	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	504	GLN	0	-0.015	0.008	34.181	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	505	ALA	0	0.002	0.004	33.979	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	506	ASP	-1	-0.801	-0.909	36.067	0.025	0.025	0.000	0.000	0.000	0.000
147	A	507	GLY	0	-0.018	0.000	38.665	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	508	GLN	0	-0.031	-0.020	36.796	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	509	VAL	0	0.001	0.009	39.281	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	510	LYS	1	0.909	0.948	41.282	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	511	GLU	-1	-0.958	-0.978	44.154	0.014	0.014	0.000	0.000	0.000	0.000
152	A	512	CYS	0	-0.019	-0.010	43.633	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	513	TYR	0	0.000	-0.022	45.273	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	514	GLN	0	0.013	-0.001	47.049	0.001	0.001	0.000	0.000	0.000	0.000
155	A	515	SER	0	-0.069	-0.027	48.593	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	516	HIS	0	0.018	-0.001	47.224	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	517	ARG	1	0.815	0.882	50.978	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	518	ASP	-1	-0.893	-0.947	52.418	0.004	0.004	0.000	0.000	0.000	0.000
159	A	519	THR	0	0.022	0.001	54.033	0.000	0.000	0.000	0.000	0.000	0.000
160	A	520	ILE	0	0.020	0.015	49.256	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	521	VAL	0	-0.018	-0.002	53.684	0.000	0.000	0.000	0.000	0.000	0.000
162	A	522	LEU	0	-0.020	-0.006	56.590	0.000	0.000	0.000	0.000	0.000	0.000
163	A	523	LEU	0	-0.005	-0.009	52.903	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	524	CYS	0	-0.067	-0.016	54.806	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	525	LYS	1	0.763	0.890	57.221	0.000	0.000	0.000	0.000	0.000	0.000
166	A	526	PRO	0	0.024	0.002	61.011	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	527	GLU	-1	-0.883	-0.954	62.942	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	528	PRO	0	0.027	0.010	63.930	0.000	0.000	0.000	0.000	0.000	0.000
169	A	529	GLU	-1	-0.841	-0.902	64.803	0.000	0.000	0.000	0.000	0.000	0.000
170	A	530	LEU	0	-0.004	-0.004	59.690	0.000	0.000	0.000	0.000	0.000	0.000
171	A	531	ASN	0	0.000	-0.020	63.389	0.000	0.000	0.000	0.000	0.000	0.000
172	A	532	ALA	0	-0.063	-0.014	65.745	0.000	0.000	0.000	0.000	0.000	0.000
173	A	533	ALA	0	-0.009	-0.002	63.734	0.000	0.000	0.000	0.000	0.000	0.000
174	A	534	ILE	0	-0.049	-0.021	61.412	0.000	0.000	0.000	0.000	0.000	0.000
175	A	535	PRO	0	0.011	0.016	64.710	0.000	0.000	0.000	0.000	0.000	0.000
176	A	536	SER	0	0.034	0.027	66.956	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	537	ALA	0	-0.050	-0.032	68.280	0.000	0.000	0.000	0.000	0.000	0.000
178	A	538	ASN	0	-0.064	-0.039	70.273	0.000	0.000	0.000	0.000	0.000	0.000
179	A	539	PRO	0	0.052	0.045	68.587	0.000	0.000	0.000	0.000	0.000	0.000
180	A	540	ALA	0	0.017	0.001	66.301	0.000	0.000	0.000	0.000	0.000	0.000
181	A	541	LYS	1	0.954	0.964	68.376	0.010	0.010	0.000	0.000	0.000	0.000
182	A	542	THR	0	-0.014	-0.009	68.698	0.000	0.000	0.000	0.000	0.000	0.000
183	A	543	MET	0	0.004	0.009	64.225	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	544	GLN	0	-0.020	-0.014	65.417	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	545	GLY	0	0.011	0.028	65.571	0.000	0.000	0.000	0.000	0.000	0.000
186	A	546	SER	0	-0.013	-0.009	65.022	0.000	0.000	0.000	0.000	0.000	0.000
187	A	547	GLU	-1	-0.859	-0.951	61.808	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	548	VAL	0	0.032	0.007	59.387	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	549	VAL	0	0.010	0.013	59.183	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	550	ASN	0	-0.021	-0.012	59.014	0.000	0.000	0.000	0.000	0.000	0.000
191	A	551	VAL	0	0.007	0.009	55.632	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	552	LEU	0	0.011	0.000	54.191	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	553	LYS	1	0.965	0.988	54.099	0.019	0.019	0.000	0.000	0.000	0.000
194	A	554	SER	0	0.003	0.022	53.463	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	555	LEU	0	-0.019	-0.018	50.671	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	556	LEU	0	-0.012	-0.018	49.468	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	557	SER	0	0.016	0.009	49.528	0.000	0.000	0.000	0.000	0.000	0.000
198	A	558	ASN	0	-0.026	-0.015	47.189	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	559	LEU	0	0.010	0.001	43.570	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	560	ASP	-1	-0.805	-0.906	44.376	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	561	GLU	-1	-0.949	-0.969	44.304	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	562	VAL	0	-0.056	-0.018	39.642	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	563	LYS	1	0.882	0.946	39.635	0.025	0.025	0.000	0.000	0.000	0.000
204	A	564	LYS	1	0.867	0.911	39.886	0.032	0.032	0.000	0.000	0.000	0.000
205	A	565	GLU	-1	-0.864	-0.925	37.194	-0.064	-0.064	0.000	0.000	0.000	0.000
206	A	566	ARG	1	0.785	0.847	35.584	0.043	0.043	0.000	0.000	0.000	0.000
207	A	567	GLU	-1	-0.842	-0.900	34.877	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	568	GLY	0	-0.011	-0.002	34.926	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	569	LEU	0	-0.007	-0.010	31.854	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	570	GLU	-1	-0.792	-0.869	30.485	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	571	ASN	0	-0.081	-0.061	29.779	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	572	ASP	-1	-0.907	-0.934	29.908	-0.081	-0.081	0.000	0.000	0.000	0.000
213	A	573	LEU	0	-0.061	-0.051	25.546	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	574	LYS	1	0.940	0.973	25.020	0.030	0.030	0.000	0.000	0.000	0.000
215	A	575	SER	0	-0.059	-0.039	25.703	0.000	0.000	0.000	0.000	0.000	0.000
216	A	576	VAL	0	-0.012	0.013	22.306	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	577	ASN	0	-0.044	-0.023	21.062	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	578	PHE	0	0.027	-0.001	16.045	0.001	0.001	0.000	0.000	0.000	0.000
219	A	579	ASP	-1	-0.815	-0.882	16.580	-0.279	-0.279	0.000	0.000	0.000	0.000
220	A	580	MET	0	0.009	0.018	10.946	0.002	0.002	0.000	0.000	0.000	0.000
221	A	581	THR	0	0.005	0.001	11.634	-0.090	-0.090	0.000	0.000	0.000	0.000
222	A	582	SER	0	0.007	-0.030	11.941	-0.081	-0.081	0.000	0.000	0.000	0.000
223	A	583	LYS	1	0.853	0.944	12.868	0.317	0.317	0.000	0.000	0.000	0.000
224	A	584	PHE	0	0.015	0.005	7.455	-0.077	-0.077	0.000	0.000	0.000	0.000
225	A	585	LEU	0	-0.023	-0.013	8.706	-0.180	-0.180	0.000	0.000	0.000	0.000
226	A	586	THR	0	-0.020	-0.015	10.760	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	587	ALA	0	0.026	0.013	9.283	0.010	0.010	0.000	0.000	0.000	0.000
228	A	588	LEU	0	-0.016	0.002	5.877	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	589	ALA	0	-0.060	-0.046	8.923	0.055	0.055	0.000	0.000	0.000	0.000
230	A	590	GLN	0	-0.075	-0.028	12.088	0.074	0.074	0.000	0.000	0.000	0.000
231	A	591	ASP	-1	-0.898	-0.956	9.865	-0.895	-0.895	0.000	0.000	0.000	0.000
232	A	592	GLY	0	-0.024	0.007	8.804	0.008	0.008	0.000	0.000	0.000	0.000
233	A	593	VAL	0	-0.053	-0.030	4.219	-0.584	-0.441	-0.001	-0.013	-0.129	0.000
234	A	594	ILE	0	-0.002	-0.003	3.059	-0.092	0.503	0.072	-0.115	-0.552	0.000
235	A	595	ASN	0	-0.007	-0.002	2.980	-2.402	-1.296	0.163	-0.514	-0.755	-0.006
236	A	596	GLU	-1	-0.750	-0.856	4.261	-0.275	-0.197	-0.001	-0.009	-0.068	0.000
237	A	597	GLU	-1	-0.800	-0.866	6.032	-0.203	-0.203	0.000	0.000	0.000	0.000
238	A	598	ALA	0	0.030	0.009	8.924	0.116	0.116	0.000	0.000	0.000	0.000
239	A	599	LEU	0	0.006	0.017	7.527	0.098	0.098	0.000	0.000	0.000	0.000
240	A	600	SER	0	-0.027	-0.045	9.940	0.106	0.106	0.000	0.000	0.000	0.000
241	A	601	VAL	0	0.000	0.000	12.070	0.072	0.072	0.000	0.000	0.000	0.000
242	A	602	THR	0	-0.014	-0.003	13.911	0.060	0.060	0.000	0.000	0.000	0.000
243	A	603	GLU	-1	-0.799	-0.886	14.499	-0.327	-0.327	0.000	0.000	0.000	0.000
244	A	604	LEU	0	-0.041	-0.028	14.820	0.042	0.042	0.000	0.000	0.000	0.000
245	A	605	ASP	-1	-0.904	-0.940	17.894	-0.191	-0.191	0.000	0.000	0.000	0.000
246	A	606	ARG	1	0.801	0.874	18.362	0.319	0.319	0.000	0.000	0.000	0.000
247	A	607	VAL	0	-0.086	-0.038	19.670	0.021	0.021	0.000	0.000	0.000	0.000
248	A	608	TYR	0	0.015	0.005	19.223	0.013	0.013	0.000	0.000	0.000	0.000
249	A	609	GLY	0	0.054	0.045	23.032	0.016	0.016	0.000	0.000	0.000	0.000
250	A	610	GLY	0	-0.020	0.007	24.653	0.012	0.012	0.000	0.000	0.000	0.000
251	A	611	LEU	0	0.033	-0.002	26.510	0.010	0.010	0.000	0.000	0.000	0.000
252	A	612	THR	0	0.018	-0.007	24.032	0.010	0.010	0.000	0.000	0.000	0.000
253	A	613	THR	0	-0.015	-0.011	27.350	0.009	0.009	0.000	0.000	0.000	0.000
254	A	614	LYS	1	0.891	0.947	29.714	0.085	0.085	0.000	0.000	0.000	0.000
255	A	615	VAL	0	0.031	0.032	28.836	0.007	0.007	0.000	0.000	0.000	0.000
256	A	616	GLN	0	0.038	0.012	29.604	0.007	0.007	0.000	0.000	0.000	0.000
257	A	617	GLU	-1	-0.828	-0.898	32.454	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	618	SER	0	0.029	0.013	35.086	0.007	0.007	0.000	0.000	0.000	0.000
259	A	619	LEU	0	-0.042	-0.017	32.119	0.005	0.005	0.000	0.000	0.000	0.000
260	A	620	LYS	1	0.847	0.904	36.323	0.062	0.062	0.000	0.000	0.000	0.000
261	A	621	LYS	1	0.821	0.890	38.211	0.063	0.063	0.000	0.000	0.000	0.000
262	A	622	GLN	0	0.027	0.027	39.716	0.002	0.002	0.000	0.000	0.000	0.000
263	A	623	GLU	-1	-0.852	-0.892	38.839	-0.048	-0.048	0.000	0.000	0.000	0.000
264	A	624	GLY	0	0.009	0.001	41.924	0.003	0.003	0.000	0.000	0.000	0.000
265	A	625	LEU	0	-0.013	-0.002	44.174	0.002	0.002	0.000	0.000	0.000	0.000
266	A	626	LEU	0	0.051	0.013	42.980	0.002	0.002	0.000	0.000	0.000	0.000
267	A	627	LYS	1	0.951	0.998	46.402	0.039	0.039	0.000	0.000	0.000	0.000
268	A	628	ASN	0	-0.026	-0.031	48.010	0.002	0.002	0.000	0.000	0.000	0.000
269	A	629	ILE	0	0.014	0.011	48.242	0.002	0.002	0.000	0.000	0.000	0.000
270	A	630	GLN	0	0.016	0.001	49.184	0.003	0.003	0.000	0.000	0.000	0.000
271	A	631	VAL	0	-0.024	-0.013	52.314	0.002	0.002	0.000	0.000	0.000	0.000
272	A	632	SER	0	-0.002	-0.008	54.491	0.001	0.001	0.000	0.000	0.000	0.000
273	A	633	HIS	0	0.024	0.009	55.044	0.001	0.001	0.000	0.000	0.000	0.000
274	A	634	GLN	0	-0.003	0.007	55.921	0.002	0.002	0.000	0.000	0.000	0.000
275	A	635	GLU	-1	-0.890	-0.934	58.602	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	636	PHE	0	0.001	-0.003	59.322	0.001	0.001	0.000	0.000	0.000	0.000
277	A	637	SER	0	-0.001	-0.011	59.444	0.001	0.001	0.000	0.000	0.000	0.000
278	A	638	LYS	1	0.788	0.893	62.110	0.019	0.019	0.000	0.000	0.000	0.000
279	A	639	MET	0	-0.071	-0.016	64.644	0.001	0.001	0.000	0.000	0.000	0.000
280	A	640	LYS	1	0.885	0.938	60.169	0.013	0.013	0.000	0.000	0.000	0.000
281	A	641	GLN	0	-0.043	-0.022	66.050	0.000	0.000	0.000	0.000	0.000	0.000
282	A	642	SER	0	0.041	0.007	66.611	0.000	0.000	0.000	0.000	0.000	0.000
283	A	643	ASN	0	-0.036	-0.001	68.356	0.000	0.000	0.000	0.000	0.000	0.000
284	A	644	ASN	0	0.039	0.016	68.870	0.000	0.000	0.000	0.000	0.000	0.000
285	A	645	GLU	-1	-0.779	-0.916	68.343	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	646	ALA	0	-0.036	-0.015	66.799	0.000	0.000	0.000	0.000	0.000	0.000
287	A	647	ASN	0	-0.055	-0.026	64.001	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	648	LEU	0	0.034	0.034	63.163	0.000	0.000	0.000	0.000	0.000	0.000
289	A	649	ARG	1	0.762	0.850	63.448	0.009	0.009	0.000	0.000	0.000	0.000
290	A	650	GLU	-1	-0.783	-0.871	59.393	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	651	GLU	-1	-0.944	-0.985	58.907	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	652	VAL	0	-0.009	-0.003	58.184	0.000	0.000	0.000	0.000	0.000	0.000
293	A	653	LEU	0	0.011	0.007	58.397	0.000	0.000	0.000	0.000	0.000	0.000
294	A	654	LYS	1	0.856	0.926	54.752	0.010	0.010	0.000	0.000	0.000	0.000
295	A	655	ASN	0	0.003	-0.001	53.843	0.000	0.000	0.000	0.000	0.000	0.000
296	A	656	LEU	0	0.039	0.018	53.720	0.000	0.000	0.000	0.000	0.000	0.000
297	A	657	ALA	0	-0.031	-0.009	51.793	0.000	0.000	0.000	0.000	0.000	0.000
298	A	658	THR	0	0.004	-0.011	48.815	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	659	ALA	0	0.008	0.008	48.837	0.000	0.000	0.000	0.000	0.000	0.000
300	A	660	TYR	0	-0.058	-0.028	47.470	0.000	0.000	0.000	0.000	0.000	0.000
301	A	661	ASP	-1	-0.799	-0.901	45.431	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	662	ASN	0	0.037	0.011	44.592	0.000	0.000	0.000	0.000	0.000	0.000
303	A	663	PHE	0	0.017	0.024	44.827	0.001	0.001	0.000	0.000	0.000	0.000
304	A	664	VAL	0	0.013	0.000	42.304	0.001	0.001	0.000	0.000	0.000	0.000
305	A	665	GLU	-1	-0.939	-0.972	39.253	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	666	LEU	0	-0.070	-0.047	40.443	0.002	0.002	0.000	0.000	0.000	0.000
307	A	667	VAL	0	-0.003	-0.013	41.646	0.002	0.002	0.000	0.000	0.000	0.000
308	A	668	ALA	0	-0.018	0.004	37.879	0.001	0.001	0.000	0.000	0.000	0.000
309	A	669	ASN	0	0.016	0.002	36.555	0.004	0.004	0.000	0.000	0.000	0.000
310	A	670	LEU	0	0.045	0.012	36.683	0.003	0.003	0.000	0.000	0.000	0.000
311	A	671	LYS	1	0.929	0.979	38.099	0.006	0.006	0.000	0.000	0.000	0.000
312	A	672	GLU	-1	-0.873	-0.912	32.714	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	673	GLY	0	0.040	0.027	33.164	0.004	0.004	0.000	0.000	0.000	0.000
314	A	674	THR	0	0.034	-0.002	34.609	0.004	0.004	0.000	0.000	0.000	0.000
315	A	675	LYS	1	0.780	0.882	29.737	0.001	0.001	0.000	0.000	0.000	0.000
316	A	676	PHE	0	0.017	0.009	27.571	0.005	0.005	0.000	0.000	0.000	0.000
317	A	677	TYR	0	-0.004	-0.038	30.621	0.009	0.009	0.000	0.000	0.000	0.000
318	A	678	ASN	0	-0.013	-0.004	32.749	0.009	0.009	0.000	0.000	0.000	0.000
319	A	679	GLU	-1	-0.794	-0.873	28.057	0.015	0.015	0.000	0.000	0.000	0.000
320	A	680	LEU	0	-0.035	-0.015	27.657	0.008	0.008	0.000	0.000	0.000	0.000
321	A	681	THR	0	0.008	-0.010	29.078	0.008	0.008	0.000	0.000	0.000	0.000
322	A	682	GLU	-1	-0.930	-0.958	28.875	0.046	0.046	0.000	0.000	0.000	0.000
323	A	683	ILE	0	-0.085	-0.045	24.045	0.011	0.011	0.000	0.000	0.000	0.000
324	A	684	LEU	0	0.006	-0.002	25.996	0.017	0.017	0.000	0.000	0.000	0.000
325	A	685	VAL	0	0.026	0.017	28.250	0.008	0.008	0.000	0.000	0.000	0.000
326	A	686	ARG	1	0.931	0.971	22.395	-0.091	-0.091	0.000	0.000	0.000	0.000
327	A	687	PHE	0	-0.038	-0.002	23.260	0.015	0.015	0.000	0.000	0.000	0.000
328	A	688	GLN	0	0.076	0.045	25.557	0.010	0.010	0.000	0.000	0.000	0.000
329	A	689	ASN	0	-0.002	0.001	27.916	0.004	0.004	0.000	0.000	0.000	0.000
330	A	690	LYS	1	0.864	0.932	19.819	-0.236	-0.236	0.000	0.000	0.000	0.000
331	A	691	CYS	0	-0.040	-0.032	25.347	0.016	0.016	0.000	0.000	0.000	0.000
332	A	692	SER	0	0.025	0.011	26.789	0.001	0.001	0.000	0.000	0.000	0.000
333	A	693	ASP	-1	-0.928	-0.972	26.282	0.150	0.150	0.000	0.000	0.000	0.000
334	A	694	ILE	0	-0.099	-0.046	22.041	0.012	0.012	0.000	0.000	0.000	0.000
335	A	695	VAL	0	0.031	0.014	26.059	0.004	0.004	0.000	0.000	0.000	0.000
336	A	696	PHE	0	-0.008	0.004	29.349	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	697	ALA	0	0.037	0.026	26.906	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	698	ARG	1	0.843	0.914	27.470	-0.218	-0.218	0.000	0.000	0.000	0.000
339	A	699	LYS	1	0.919	0.952	29.167	-0.120	-0.120	0.000	0.000	0.000	0.000
340	A	700	THR	0	-0.067	-0.059	31.853	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	701	GLU	-1	-0.860	-0.877	28.382	0.206	0.206	0.000	0.000	0.000	0.000
342	A	702	ARG	1	0.775	0.885	31.460	-0.172	-0.172	0.000	0.000	0.000	0.000

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