FMO DATABASE

FMODB ID: 3J48L

Calculation Name: 2A4A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A4A

Chain ID: A

ChEMBL ID:

UniProt ID: Q7RMC9

Base Structure: X-ray

Registration Date: 2023-09-23

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	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3471240.790605
FMO2-HF: Nuclear repulsion	3371681.629699
FMO2-HF: Total energy	-99559.160907
FMO2-MP2: Total energy	-99851.726963

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-39.697	-30.641	5.227	-5.83	-8.452	0.008

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.005

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	5	THR	0	0.030	0.018	3.006	-4.670	-1.444	0.192	-1.479	-1.938	0.008
4	A	6	GLU	-1	-0.898	-0.944	2.350	-28.539	-23.484	5.020	-4.097	-5.977	-0.001
5	A	7	LYS	1	0.954	0.980	3.888	-5.017	-4.242	0.015	-0.254	-0.537	0.001
6	A	8	PHE	0	-0.004	0.008	5.880	-0.644	-0.644	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.032	0.011	7.179	-0.600	-0.600	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.017	-0.005	7.904	-0.377	-0.377	0.000	0.000	0.000	0.000
9	A	11	TRP	0	0.044	0.010	9.669	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.026	-0.026	11.783	-0.129	-0.129	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.017	0.006	12.116	-0.084	-0.084	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.013	0.017	12.930	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	15	CYS	0	-0.048	-0.021	15.803	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.035	0.005	16.784	0.002	0.002	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.048	-0.037	17.318	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.751	-0.852	19.904	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	19	HIS	0	-0.069	-0.045	20.608	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.066	-0.045	22.517	0.033	0.033	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.084	0.036	24.811	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.046	-0.034	27.524	0.021	0.021	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.866	-0.896	29.143	-0.235	-0.235	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.823	-0.907	31.553	-0.147	-0.147	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.087	-0.043	35.058	0.017	0.017	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.007	0.019	33.162	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.032	-0.025	33.426	0.017	0.017	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.905	-0.983	33.191	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.924	-0.946	31.932	-0.128	-0.128	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.823	-0.908	29.114	-0.198	-0.198	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.038	-0.014	28.190	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.827	0.866	28.661	0.096	0.096	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.916	-0.941	23.398	-0.220	-0.220	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.012	0.015	23.923	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	35	CYS	0	-0.041	-0.025	23.940	0.009	0.009	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.027	0.007	24.295	0.031	0.031	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.839	-0.906	20.199	-0.295	-0.295	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.065	-0.056	19.618	0.010	0.010	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.027	-0.027	20.836	0.033	0.033	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.949	1.008	16.373	0.326	0.326	0.000	0.000	0.000	0.000
39	A	41	THR	0	0.023	-0.011	15.863	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.051	-0.031	16.297	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.003	0.043	13.532	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.043	0.020	16.821	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.021	0.007	19.615	0.028	0.028	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.048	-0.020	20.529	0.025	0.025	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.027	-0.014	23.081	0.011	0.011	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.021	0.019	24.134	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	49	CYS	0	-0.062	-0.032	26.492	0.017	0.017	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.030	0.017	28.397	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.020	-0.056	31.256	0.016	0.016	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.088	0.011	34.721	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.876	0.960	37.166	0.101	0.101	0.000	0.000	0.000	0.000
52	A	54	PHE	0	0.002	-0.006	34.106	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.007	0.015	34.919	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.912	0.951	36.039	0.033	0.033	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.001	-0.005	32.547	0.005	0.005	0.000	0.000	0.000	0.000
56	A	58	ILE	0	0.033	-0.003	30.551	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.014	0.002	33.695	0.013	0.013	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.856	-0.906	35.887	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.931	0.956	35.530	0.066	0.066	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.003	0.010	29.744	0.002	0.002	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.898	0.962	32.017	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.059	-0.021	33.560	0.005	0.005	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.811	-0.854	31.858	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.051	-0.020	26.766	0.004	0.004	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.025	0.022	30.200	0.012	0.012	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.014	-0.015	29.024	0.005	0.005	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.035	0.000	26.270	0.003	0.003	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.877	0.941	22.566	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.083	-0.029	23.577	0.013	0.013	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.975	0.997	26.030	-0.074	-0.074	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.021	0.005	28.333	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.029	-0.009	29.165	0.008	0.008	0.000	0.000	0.000	0.000
73	A	75	CYS	0	0.015	0.028	31.046	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.035	-0.014	31.462	0.007	0.007	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.014	0.025	34.048	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.044	0.022	37.177	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	79	PHE	0	-0.011	0.014	30.887	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	80	PRO	0	0.011	-0.003	34.095	0.001	0.001	0.000	0.000	0.000	0.000
79	A	81	TYR	0	0.021	-0.031	35.784	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.035	0.025	38.834	0.002	0.002	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.064	-0.038	39.965	0.003	0.003	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.876	-0.918	43.151	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.009	-0.002	45.124	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	MET	0	0.027	-0.002	46.391	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.952	-0.967	47.160	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.830	0.914	43.972	0.056	0.056	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.030	0.019	41.748	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.005	-0.017	43.659	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.057	0.030	45.646	0.004	0.004	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.877	-0.923	42.220	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.082	-0.062	40.305	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.940	-0.966	42.058	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.938	0.980	42.774	0.041	0.041	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.001	-0.008	38.464	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.055	-0.043	38.888	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.905	-0.937	40.809	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.964	-0.988	39.776	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.017	-0.028	37.685	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.053	-0.016	35.189	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.912	-0.953	32.264	0.027	0.027	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.816	-0.899	29.171	0.032	0.032	0.000	0.000	0.000	0.000
102	A	104	ILE	0	0.040	0.024	33.406	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.740	-0.878	29.237	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.048	-0.023	32.862	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.057	0.002	34.231	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	ILE	0	0.006	0.015	36.391	0.006	0.006	0.000	0.000	0.000	0.000
107	A	109	ASN	0	0.051	0.011	38.848	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	110	TYR	0	0.028	-0.011	36.683	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.998	1.003	39.470	0.084	0.084	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.918	0.976	41.855	0.035	0.035	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.045	-0.015	39.788	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.030	-0.006	38.225	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.981	-0.981	42.431	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.038	-0.030	46.031	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	THR	0	0.052	0.014	43.395	0.003	0.003	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.896	-0.946	45.587	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.940	-0.976	47.742	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.023	0.017	44.972	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.011	-0.009	41.196	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.924	0.962	44.098	0.014	0.014	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.888	-0.943	45.608	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.029	0.013	40.576	0.001	0.001	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.022	-0.021	42.077	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.917	0.954	43.517	0.008	0.008	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.030	0.012	41.557	0.002	0.002	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.020	0.014	38.768	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	GLN	0	0.023	0.041	41.249	0.006	0.006	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.090	-0.056	43.809	0.002	0.002	0.000	0.000	0.000	0.000
129	A	131	VAL	0	0.083	0.030	39.695	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.928	0.973	38.155	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.862	0.932	41.545	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.013	0.018	43.128	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.015	-0.002	37.539	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.005	-0.014	39.571	0.006	0.006	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.071	-0.037	37.764	0.005	0.005	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.952	0.992	35.658	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.007	0.011	29.785	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.005	0.007	33.839	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.764	0.862	27.392	0.024	0.024	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.023	0.012	32.329	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	143	ILE	0	-0.053	-0.037	30.596	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.011	-0.013	31.602	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.747	-0.835	31.186	-0.132	-0.132	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.012	-0.010	27.996	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.002	0.001	30.586	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.941	-0.974	31.149	-0.128	-0.128	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.036	-0.016	34.324	0.005	0.005	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.930	0.981	33.114	0.119	0.119	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.011	-0.013	33.410	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.796	-0.902	33.967	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.826	-0.900	34.903	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.039	0.018	37.663	0.005	0.005	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.012	0.015	31.195	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	ILE	0	0.010	0.004	34.367	0.006	0.006	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.877	0.919	35.952	0.023	0.023	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.019	-0.005	36.486	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.016	-0.020	32.794	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.000	0.003	35.595	0.006	0.006	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.012	0.013	38.493	0.005	0.005	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.012	0.007	35.662	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.009	0.009	33.727	0.004	0.004	0.000	0.000	0.000	0.000
162	A	164	ASN	0	-0.031	-0.030	37.818	0.010	0.010	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.023	0.011	40.735	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.106	-0.082	39.460	0.006	0.006	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.027	0.019	35.078	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.845	-0.919	33.138	0.051	0.051	0.000	0.000	0.000	0.000
167	A	169	PHE	0	-0.030	-0.008	25.715	0.008	0.008	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.004	0.014	29.829	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.867	0.936	27.110	0.103	0.103	0.000	0.000	0.000	0.000
170	A	172	THR	0	0.009	0.003	25.187	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.020	0.007	26.902	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.025	-0.041	28.380	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	175	GLY	0	-0.046	-0.020	27.156	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.812	0.895	27.810	0.168	0.168	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.037	0.044	30.555	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.033	-0.018	29.513	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.033	0.001	27.821	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	180	ASN	0	0.034	0.007	24.512	0.036	0.036	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.004	0.002	22.806	0.017	0.017	0.000	0.000	0.000	0.000
180	A	182	THR	0	0.035	0.017	22.917	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.039	-0.001	20.322	0.027	0.027	0.000	0.000	0.000	0.000
182	A	184	SER	0	0.069	0.037	22.858	0.020	0.020	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.052	0.025	26.574	0.011	0.011	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.023	-0.009	22.860	0.013	0.013	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.934	-0.968	24.709	0.029	0.029	0.000	0.000	0.000	0.000
186	A	188	TYR	0	-0.042	-0.020	26.999	0.012	0.012	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.033	0.023	27.793	0.008	0.008	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.001	0.006	24.305	0.012	0.012	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.812	0.869	28.949	0.007	0.007	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.051	0.035	31.940	0.006	0.006	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.033	0.014	29.221	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.901	0.964	29.597	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.960	-0.967	33.449	0.035	0.035	0.000	0.000	0.000	0.000
194	A	196	TYR	0	0.013	-0.007	36.073	0.003	0.003	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.001	0.003	33.574	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.912	0.962	36.721	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.043	-0.028	38.715	0.003	0.003	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.057	-0.015	39.714	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	201	PRO	0	0.067	0.031	38.752	0.005	0.005	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.918	-0.963	38.103	0.080	0.080	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.866	0.937	36.564	-0.051	-0.051	0.000	0.000	0.000	0.000
202	A	204	ASN	0	0.044	0.015	32.719	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	ASN	0	-0.058	-0.039	29.758	0.011	0.011	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.910	0.968	30.984	-0.098	-0.098	0.000	0.000	0.000	0.000
205	A	207	ILE	0	0.008	0.025	30.980	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.017	0.009	27.741	0.016	0.016	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.053	-0.022	23.736	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.746	0.852	24.101	0.085	0.085	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.001	0.004	20.980	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.026	-0.037	21.851	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.040	0.020	23.177	0.007	0.007	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.010	-0.005	21.457	0.004	0.004	0.000	0.000	0.000	0.000
213	A	215	ILE	0	0.004	0.017	16.292	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	216	SER	0	0.002	-0.002	16.186	0.007	0.007	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.814	-0.893	11.097	-1.136	-1.136	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.036	0.004	6.471	0.187	0.187	0.000	0.000	0.000	0.000
217	A	219	ASN	0	0.005	0.013	8.844	0.461	0.461	0.000	0.000	0.000	0.000
218	A	220	THR	0	0.004	-0.012	10.185	0.299	0.299	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.017	-0.011	12.982	0.134	0.134	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.030	-0.034	10.565	0.233	0.233	0.000	0.000	0.000	0.000
221	A	223	HIS	0	-0.007	0.009	12.956	0.163	0.163	0.000	0.000	0.000	0.000
222	A	224	TYR	0	0.064	0.016	15.188	0.077	0.077	0.000	0.000	0.000	0.000
223	A	225	ILE	0	0.000	0.017	14.412	0.042	0.042	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.019	-0.013	13.233	0.058	0.058	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.019	0.000	17.529	0.017	0.017	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.027	0.010	20.688	0.008	0.008	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.895	0.927	15.082	-0.572	-0.572	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.887	0.955	20.056	-0.302	-0.302	0.000	0.000	0.000	0.000
229	A	231	PHE	0	-0.028	-0.019	22.472	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.017	-0.002	25.034	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	233	SER	0	-0.019	-0.010	23.301	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	234	SER	0	0.010	0.016	25.525	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.022	-0.026	24.681	0.018	0.018	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.029	0.018	20.990	0.006	0.006	0.000	0.000	0.000	0.000
235	A	237	CYS	0	-0.021	0.007	19.878	0.041	0.041	0.000	0.000	0.000	0.000
236	A	238	HIS	0	0.043	0.025	20.015	0.060	0.060	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.148	0.063	21.292	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	240	ASP	-1	-0.935	-0.947	23.448	0.174	0.174	0.000	0.000	0.000	0.000
239	A	241	ASN	0	-0.042	-0.060	24.876	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	242	PHE	0	-0.048	-0.024	18.745	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	243	ARG	1	0.733	0.839	21.610	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.028	0.022	16.257	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	245	GLY	0	-0.017	-0.013	20.411	0.012	0.012	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.027	-0.044	18.662	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	247	SER	0	0.050	0.031	21.098	0.013	0.013	0.000	0.000	0.000	0.000
246	A	248	SER	0	0.020	0.015	18.081	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	249	LEU	0	-0.001	0.000	12.973	-0.069	-0.069	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.067	0.025	14.420	-0.102	-0.102	0.000	0.000	0.000	0.000
249	A	251	ILE	0	0.019	0.020	14.715	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	252	LYN	0	-0.012	0.000	8.599	0.054	0.054	0.000	0.000	0.000	0.000
251	A	253	LEU	0	0.004	-0.013	10.008	-0.269	-0.269	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.816	0.898	9.975	0.128	0.128	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.905	0.957	10.745	0.994	0.994	0.000	0.000	0.000	0.000
254	A	256	VAL	0	-0.003	0.021	5.049	0.099	0.099	0.000	0.000	0.000	0.000
255	A	257	ILE	0	-0.040	-0.020	5.970	0.196	0.196	0.000	0.000	0.000	0.000
256	A	258	SER	0	-0.057	-0.015	7.722	0.531	0.531	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)