FMO DATABASE

FMODB ID: 2LJVR

Calculation Name: 5O01-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5O01

Chain ID: A

ChEMBL ID:

UniProt ID: A8Y5U5

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	254
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3090702.522779
FMO2-HF: Nuclear repulsion	2989102.968596
FMO2-HF: Total energy	-101599.554183
FMO2-MP2: Total energy	-101896.278521

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
-56.3	-53.395	0.087	-1.476	-1.514	0.009

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.915 / q_NPA : -0.960

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	4	ALA	0	0.022	-0.005	3.899	-6.737	-5.025	0.010	-1.014	-0.707	0.006
4	A	5	LEU	0	0.009	0.006	6.722	-3.098	-3.098	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.845	-0.928	3.544	35.640	36.621	0.077	-0.431	-0.627	0.003
6	A	7	ARG	1	0.912	0.960	4.086	-41.686	-41.474	0.000	-0.031	-0.180	0.000
7	A	8	GLN	0	-0.029	-0.032	6.466	-3.825	-3.825	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.088	0.061	8.866	-2.742	-2.742	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.002	0.048	7.992	-2.729	-2.729	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.089	-0.045	9.960	-2.683	-2.683	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.075	0.036	12.112	-1.480	-1.480	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.049	-0.071	12.459	-1.283	-1.283	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.960	0.991	9.882	-23.134	-23.134	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.038	0.028	15.822	-1.246	-1.246	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.019	0.014	17.817	-0.933	-0.933	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.996	-1.011	16.122	16.001	16.001	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.970	-0.988	19.061	13.898	13.898	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.006	0.003	21.812	-0.686	-0.686	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.882	0.932	19.263	-14.337	-14.337	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.907	0.962	20.251	-13.923	-13.923	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.010	-0.016	25.828	-0.541	-0.541	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.005	0.017	27.663	-0.388	-0.388	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.063	-0.032	25.802	-0.196	-0.196	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.063	-0.031	30.051	-0.270	-0.270	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.868	-0.944	31.741	8.455	8.455	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.007	-0.018	32.749	0.141	0.141	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.025	0.020	33.828	0.048	0.048	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.889	0.966	30.356	-9.685	-9.685	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.029	0.009	29.889	0.397	0.397	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.024	0.004	29.262	0.328	0.328	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.052	0.021	26.866	0.272	0.272	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.012	-0.006	23.716	0.518	0.518	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.015	0.007	24.338	0.566	0.566	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.927	-0.957	24.702	11.671	11.671	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.004	0.018	20.716	1.113	1.113	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.010	-0.017	20.023	0.875	0.875	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.052	-0.034	20.561	0.605	0.605	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.041	0.037	16.775	0.579	0.579	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.024	-0.018	14.361	1.127	1.127	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.025	-0.023	16.476	0.845	0.845	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.855	-0.932	18.588	15.170	15.170	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.090	-0.042	12.525	0.849	0.849	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.858	0.912	11.719	-21.126	-21.126	0.000	0.000	0.000	0.000
44	A	45	GLN	0	0.025	0.003	15.710	-0.294	-0.294	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.887	0.965	13.551	-21.626	-21.626	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.914	-0.948	10.773	26.181	26.181	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.016	0.018	13.854	0.059	0.059	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.847	-0.929	15.493	16.516	16.516	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.045	-0.004	17.354	-0.275	-0.275	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.977	0.988	20.912	-12.717	-12.717	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.885	0.954	14.321	-19.904	-19.904	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.043	0.030	19.669	-0.287	-0.287	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.874	-0.909	20.745	10.921	10.921	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.048	-0.033	22.175	-0.646	-0.646	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.006	0.018	18.221	-0.337	-0.337	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.077	0.023	22.902	-0.482	-0.482	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.939	0.975	25.917	-11.042	-11.042	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.838	-0.902	23.678	12.244	12.244	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.017	-0.014	26.471	-0.378	-0.378	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.021	-0.002	28.118	-0.365	-0.365	0.000	0.000	0.000	0.000
61	A	62	PHE	0	-0.012	-0.012	29.809	-0.258	-0.258	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.796	0.854	28.554	-10.292	-10.292	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.006	-0.001	32.096	-0.271	-0.271	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.014	-0.021	34.161	-0.207	-0.207	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.799	-0.843	33.698	9.023	9.023	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.043	0.004	35.340	-0.174	-0.174	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.971	0.965	38.314	-7.619	-7.619	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.916	0.971	41.307	-7.117	-7.117	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.007	-0.015	39.276	0.230	0.230	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.816	-0.913	37.409	8.126	8.126	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.025	0.002	38.071	0.231	0.231	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.773	-0.872	37.341	8.549	8.549	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.008	0.001	31.968	0.296	0.296	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.010	-0.007	33.672	0.329	0.329	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.002	0.020	34.688	0.153	0.153	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.031	0.010	32.972	0.141	0.141	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.001	0.014	29.225	0.354	0.354	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.015	-0.013	30.371	0.266	0.266	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.043	-0.026	31.822	0.158	0.158	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.026	0.009	26.026	0.211	0.211	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.035	-0.012	27.313	0.403	0.403	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.000	0.005	28.816	0.181	0.181	0.000	0.000	0.000	0.000
83	A	84	HIS	0	0.010	0.005	25.712	0.473	0.473	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.008	0.013	22.877	0.308	0.308	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.119	-0.139	25.941	0.214	0.214	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.899	-0.953	28.478	10.675	10.675	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.912	0.960	22.566	-13.238	-13.238	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.067	-0.027	24.440	0.245	0.245	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.030	0.014	25.452	0.069	0.069	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.832	0.928	27.730	-11.287	-11.287	0.000	0.000	0.000	0.000
91	A	92	MET	0	0.045	0.020	30.833	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.898	-0.956	33.609	8.350	8.350	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.910	0.977	31.064	-9.766	-9.766	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.014	0.005	31.654	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.005	0.002	33.219	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.889	-0.940	36.535	8.501	8.501	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.029	-0.031	33.048	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.065	0.017	31.702	0.049	0.049	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.871	-0.949	36.473	7.505	7.505	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.045	-0.013	36.442	-0.199	-0.199	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.016	-0.008	35.958	-0.114	-0.114	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.027	-0.018	37.983	-0.142	-0.142	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.918	0.977	41.215	-7.017	-7.017	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.015	0.011	38.461	-0.131	-0.131	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.032	-0.030	40.285	-0.134	-0.134	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.008	0.017	42.829	-0.112	-0.112	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.951	-0.972	45.501	6.761	6.761	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.090	-0.059	44.255	-0.131	-0.131	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.016	-0.021	46.163	-0.078	-0.078	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.038	-0.018	41.221	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.848	-0.931	43.636	6.937	6.937	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.937	-0.958	45.161	6.614	6.614	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.010	-0.007	41.014	0.113	0.113	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.757	-0.881	37.329	8.425	8.425	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.812	0.894	33.847	-8.781	-8.781	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.010	0.012	37.223	0.153	0.153	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.077	0.053	40.076	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.020	-0.024	33.828	0.088	0.088	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.039	-0.019	35.348	0.150	0.150	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.854	0.924	37.080	-7.082	-7.082	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.083	0.050	35.954	-0.247	-0.247	0.000	0.000	0.000	0.000
122	A	123	ASN	0	-0.045	-0.030	32.407	-0.099	-0.099	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.016	0.000	35.855	0.098	0.098	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.014	0.011	38.075	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.028	-0.009	35.030	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.019	0.021	33.112	0.013	0.013	0.000	0.000	0.000	0.000
127	A	128	PHE	0	-0.003	-0.015	37.002	-0.105	-0.105	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.954	0.992	38.615	-8.506	-8.506	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.058	-0.032	33.263	-0.121	-0.121	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.045	-0.033	38.370	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.886	0.948	40.495	-7.745	-7.745	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.942	0.973	43.350	-7.426	-7.426	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.071	0.029	45.159	0.098	0.098	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.855	-0.929	46.650	6.590	6.590	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.867	0.938	44.749	-7.131	-7.131	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.003	0.005	42.947	0.068	0.068	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.820	-0.861	44.196	6.517	6.517	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.027	0.020	46.958	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.011	-0.002	42.615	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	TYR	0	0.022	-0.005	39.314	0.192	0.192	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.034	-0.004	43.995	0.011	0.011	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.804	-0.887	45.901	6.799	6.799	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.057	-0.028	41.425	0.014	0.014	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.027	-0.018	43.440	0.056	0.056	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.911	-0.956	45.380	6.339	6.339	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.043	-0.021	43.822	-0.068	-0.068	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.010	-0.019	38.168	0.075	0.075	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.116	-0.058	43.956	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.850	0.937	47.318	-6.548	-6.548	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.062	-0.007	42.144	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.830	-0.881	41.007	7.903	7.903	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.011	-0.005	44.335	-0.156	-0.156	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.753	-0.909	45.882	6.735	6.735	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.076	-0.032	46.009	0.175	0.175	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.075	0.034	41.356	0.128	0.128	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.098	0.038	37.168	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.748	0.836	36.475	-8.247	-8.247	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.059	0.046	39.324	0.021	0.021	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.008	0.008	40.909	-0.046	-0.046	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.040	-0.033	37.181	0.079	0.079	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.008	0.016	39.230	0.059	0.059	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.012	-0.006	41.445	-0.137	-0.137	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.001	-0.008	38.196	-0.114	-0.114	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.064	-0.052	36.971	0.065	0.065	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.046	0.017	40.596	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.042	0.025	44.045	-0.126	-0.126	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.055	-0.035	39.229	-0.084	-0.084	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.046	-0.011	42.434	0.023	0.023	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.050	-0.103	43.853	-0.054	-0.054	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.010	-0.010	43.555	-0.035	-0.035	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.129	-0.059	42.814	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	173	HIS	0	-0.058	-0.028	44.812	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.028	-0.021	47.781	-0.106	-0.106	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.819	-0.886	49.954	6.009	6.009	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.012	-0.022	50.617	0.110	0.110	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.849	-0.916	51.591	5.926	5.926	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.883	0.932	51.323	-5.994	-5.994	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.014	-0.004	47.357	0.108	0.108	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.047	-0.026	48.092	0.125	0.125	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.014	-0.003	49.943	0.055	0.055	0.000	0.000	0.000	0.000
181	A	182	MET	0	-0.050	-0.003	46.351	0.064	0.064	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.037	0.005	42.075	0.138	0.138	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.831	-0.890	45.996	6.415	6.415	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.934	0.972	48.208	-6.286	-6.286	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.011	0.011	42.775	0.053	0.053	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.039	-0.027	43.919	0.121	0.121	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.022	-0.017	45.339	0.051	0.051	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.033	-0.001	43.064	0.006	0.006	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.913	0.938	37.656	-8.391	-8.391	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.055	-0.026	41.734	0.050	0.050	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.083	-0.026	44.184	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.053	-0.026	40.102	-0.053	-0.053	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.006	0.010	39.769	0.251	0.251	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.861	-0.940	36.756	8.277	8.277	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.009	-0.009	33.195	0.086	0.086	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.058	-0.014	33.113	0.244	0.244	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.037	-0.027	34.821	-0.158	-0.158	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.835	-0.879	31.337	10.250	10.250	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.047	-0.009	33.005	-0.205	-0.205	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.013	-0.014	31.684	-0.231	-0.231	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.820	-0.880	33.690	9.530	9.530	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.014	-0.012	35.668	-0.284	-0.284	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.103	-0.074	35.610	-0.165	-0.165	0.000	0.000	0.000	0.000
204	A	205	GLN	0	0.035	0.003	34.970	-0.296	-0.296	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.017	0.027	37.769	-0.160	-0.160	0.000	0.000	0.000	0.000
206	A	207	PHE	0	-0.019	-0.003	41.165	-0.241	-0.241	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.005	-0.009	36.655	-0.151	-0.151	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.027	-0.020	38.891	-0.154	-0.154	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.029	0.008	42.403	-0.146	-0.146	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.014	0.007	44.571	-0.183	-0.183	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.050	-0.028	43.415	-0.159	-0.159	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.014	0.017	45.444	-0.131	-0.131	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.009	-0.045	48.127	-0.104	-0.104	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.916	0.960	45.746	-7.261	-7.261	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.065	-0.030	49.107	-0.103	-0.103	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.012	0.012	50.883	-0.106	-0.106	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.019	0.003	53.417	-0.133	-0.133	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.863	-0.931	53.832	5.914	5.914	0.000	0.000	0.000	0.000
219	A	220	PHE	0	0.001	-0.034	51.240	0.156	0.156	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.006	0.015	51.172	0.199	0.199	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.988	1.001	50.402	-6.303	-6.303	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.005	0.003	48.254	0.159	0.159	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.917	-0.963	46.217	7.370	7.370	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.006	0.017	46.556	0.145	0.145	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.112	-0.038	45.091	0.117	0.117	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.046	0.009	41.605	0.255	0.255	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.902	-0.955	41.818	7.459	7.459	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.869	0.930	42.239	-6.864	-6.864	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.046	0.028	38.837	0.158	0.158	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.958	0.976	37.854	-7.761	-7.761	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.900	0.946	37.738	-7.108	-7.108	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.010	0.021	36.235	0.106	0.106	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.971	0.971	29.523	-10.219	-10.219	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.027	0.000	33.142	0.298	0.298	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.035	-0.023	34.345	0.181	0.181	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.046	-0.006	31.353	0.087	0.087	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.020	-0.014	28.744	0.423	0.423	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.016	0.013	30.804	0.178	0.178	0.000	0.000	0.000	0.000
239	A	240	TYR	0	-0.027	-0.017	32.924	0.071	0.071	0.000	0.000	0.000	0.000
240	A	241	HIS	0	0.045	0.011	30.575	-0.330	-0.330	0.000	0.000	0.000	0.000
241	A	242	PRO	0	-0.017	0.000	34.498	0.073	0.073	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.032	0.017	34.442	0.088	0.088	0.000	0.000	0.000	0.000
243	A	244	PRO	0	-0.017	0.011	36.451	-0.139	-0.139	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.926	0.949	37.160	-8.279	-8.279	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.972	0.972	40.260	-7.246	-7.246	0.000	0.000	0.000	0.000
246	A	247	SER	0	0.018	0.015	39.714	-0.126	-0.126	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.004	0.006	37.540	0.124	0.124	0.000	0.000	0.000	0.000
248	A	249	SER	0	0.016	-0.001	32.713	0.016	0.016	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.009	0.010	29.226	-0.131	-0.131	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.010	-0.006	30.467	0.267	0.267	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.006	-0.007	24.019	0.111	0.111	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.868	-0.917	26.985	11.007	11.007	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.943	0.949	23.872	-12.237	-12.237	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.048	-0.007	23.247	0.306	0.306	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)