FMO DATABASE

FMODB ID: 4JN2N

Calculation Name: 4J0F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J0F

Chain ID: A

ChEMBL ID:

UniProt ID: P34439

Base Structure: X-ray

Registration Date: 2023-09-20

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	288
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3792993.818043
FMO2-HF: Nuclear repulsion	3681851.252394
FMO2-HF: Total energy	-111142.565649
FMO2-MP2: Total energy	-111462.821512

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:9:GLN)

Summations of interaction energy for fragment #1(A:9:GLN)

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.
1.383	3.029	9.176	-5.905	-4.916	-0.009

Interaction energy analysis for fragmet #1(A:9:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.051

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	11	ILE	0	0.003	0.038	3.350	-1.898	1.478	-0.015	-1.612	-1.749	-0.004
4	A	12	ARG	1	0.893	0.941	2.272	1.789	0.059	9.191	-4.293	-3.167	-0.005
5	A	13	ASN	0	0.013	0.007	6.376	0.256	0.256	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.027	0.014	9.523	0.043	0.043	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.005	0.009	11.800	0.046	0.046	0.000	0.000	0.000	0.000
8	A	16	ILE	0	-0.017	-0.004	15.234	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	17	VAL	0	0.011	0.004	17.890	0.022	0.022	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.031	0.021	21.372	0.008	0.008	0.000	0.000	0.000	0.000
11	A	19	SER	0	-0.079	-0.081	22.610	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	20	GLY	0	0.033	0.010	24.688	0.005	0.005	0.000	0.000	0.000	0.000
13	A	21	GLN	0	-0.013	-0.024	24.996	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	22	MET	0	0.041	0.052	21.551	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	23	GLY	0	0.058	0.036	20.680	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	24	SER	0	-0.026	-0.022	19.955	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	25	GLY	0	0.030	0.009	20.563	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	26	ILE	0	0.018	0.008	15.594	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.043	0.028	15.856	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	28	GLN	0	-0.003	-0.014	16.260	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	29	VAL	0	-0.002	0.002	14.599	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	30	THR	0	-0.014	-0.015	10.717	-0.073	-0.073	0.000	0.000	0.000	0.000
23	A	31	ALA	0	0.043	0.024	11.744	-0.097	-0.097	0.000	0.000	0.000	0.000
24	A	32	SER	0	-0.110	-0.074	13.719	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.037	-0.008	10.164	0.014	0.014	0.000	0.000	0.000	0.000
26	A	34	GLY	0	-0.062	-0.027	9.598	-0.153	-0.153	0.000	0.000	0.000	0.000
27	A	35	PHE	0	-0.042	-0.005	5.228	-0.135	-0.135	0.000	0.000	0.000	0.000
28	A	36	ASN	0	-0.049	-0.032	9.337	0.211	0.211	0.000	0.000	0.000	0.000
29	A	37	VAL	0	-0.003	-0.010	11.662	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	38	MET	0	-0.035	-0.003	14.388	0.058	0.058	0.000	0.000	0.000	0.000
31	A	39	LEU	0	-0.016	-0.012	17.208	0.002	0.002	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.037	0.002	19.992	0.024	0.024	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.784	-0.878	22.656	-0.140	-0.140	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.043	0.033	26.126	0.005	0.005	0.000	0.000	0.000	0.000
35	A	43	ASN	0	-0.053	-0.012	29.397	0.008	0.008	0.000	0.000	0.000	0.000
36	A	44	LYS	1	1.021	0.988	29.959	0.066	0.066	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.979	0.987	30.917	0.073	0.073	0.000	0.000	0.000	0.000
38	A	46	ALA	0	-0.059	-0.024	29.572	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	47	LEU	0	0.050	0.041	23.938	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.903	-0.952	26.966	-0.136	-0.136	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.888	0.928	29.099	0.112	0.112	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.030	0.024	24.886	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	51	MET	0	0.035	0.017	22.017	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.913	0.967	25.543	0.118	0.118	0.000	0.000	0.000	0.000
45	A	53	ALA	0	0.039	0.017	27.297	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	54	ILE	0	-0.007	0.007	20.820	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	55	SER	0	0.027	0.019	23.980	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	56	GLN	0	0.008	0.005	25.298	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	SER	0	0.006	0.003	24.389	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.051	0.025	20.671	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	59	THR	0	0.012	0.008	23.270	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	60	HIS	0	-0.043	-0.022	26.275	0.005	0.005	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.039	-0.037	22.367	0.004	0.004	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.042	-0.018	23.580	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	63	LYS	1	0.913	0.963	24.521	0.188	0.188	0.000	0.000	0.000	0.000
56	A	64	LYS	1	0.993	0.979	26.500	0.213	0.213	0.000	0.000	0.000	0.000
57	A	65	GLN	0	0.110	0.071	20.875	0.013	0.013	0.000	0.000	0.000	0.000
58	A	66	LYS	1	0.787	0.874	24.465	0.216	0.216	0.000	0.000	0.000	0.000
59	A	67	GLY	0	0.101	0.072	25.488	0.011	0.011	0.000	0.000	0.000	0.000
60	A	68	THR	0	-0.046	-0.037	26.586	0.013	0.013	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.936	-0.965	27.512	-0.178	-0.178	0.000	0.000	0.000	0.000
62	A	70	LYS	1	1.017	1.007	28.203	0.141	0.141	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.801	-0.898	22.963	-0.293	-0.293	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.833	0.936	23.485	0.192	0.192	0.000	0.000	0.000	0.000
65	A	73	SER	0	-0.041	-0.034	24.106	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.866	-0.942	22.187	-0.236	-0.236	0.000	0.000	0.000	0.000
67	A	75	PHE	0	-0.009	0.003	16.478	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	76	VAL	0	0.022	0.006	19.750	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.010	0.002	21.632	0.000	0.000	0.000	0.000	0.000	0.000
70	A	78	LEU	0	0.009	0.008	16.110	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	79	THR	0	-0.030	-0.010	16.657	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	80	MET	0	-0.027	-0.015	17.512	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.073	-0.035	17.970	0.007	0.007	0.000	0.000	0.000	0.000
74	A	82	ARG	1	0.902	0.964	12.446	0.656	0.656	0.000	0.000	0.000	0.000
75	A	83	ILE	0	-0.011	-0.001	15.457	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	84	LYS	1	0.945	0.983	17.425	0.306	0.306	0.000	0.000	0.000	0.000
77	A	85	THR	0	0.011	0.010	20.006	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	86	CYS	0	0.011	0.010	22.443	0.021	0.021	0.000	0.000	0.000	0.000
79	A	87	ASN	0	0.012	-0.006	24.166	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	88	ASN	0	0.026	0.001	25.603	0.007	0.007	0.000	0.000	0.000	0.000
81	A	89	VAL	0	0.068	0.028	22.615	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	90	SER	0	0.056	0.030	22.426	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.027	-0.010	22.337	0.004	0.004	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.069	-0.033	20.171	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	93	VAL	0	0.014	-0.014	17.623	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	94	ALA	0	0.024	0.051	17.345	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.918	-0.968	15.385	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	96	ALA	0	-0.104	-0.047	12.783	-0.074	-0.074	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.766	-0.872	8.189	-1.084	-1.084	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.026	0.000	9.678	0.070	0.070	0.000	0.000	0.000	0.000
91	A	99	ILE	0	0.002	-0.010	11.413	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.005	0.004	12.984	0.019	0.019	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.755	-0.837	16.831	-0.149	-0.149	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.006	-0.012	20.679	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	103	ALA	0	-0.016	-0.003	22.475	0.003	0.003	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.032	-0.036	26.015	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.725	-0.861	27.570	-0.135	-0.135	0.000	0.000	0.000	0.000
98	A	106	ASN	0	0.019	0.010	30.149	0.009	0.009	0.000	0.000	0.000	0.000
99	A	107	ILE	0	0.040	0.019	29.075	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	108	ASP	-1	-0.917	-0.957	30.324	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	109	LEU	0	0.014	0.004	29.301	0.002	0.002	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.816	0.927	25.336	0.133	0.133	0.000	0.000	0.000	0.000
103	A	111	ARG	1	0.885	0.933	26.428	0.047	0.047	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.036	0.025	27.939	0.005	0.005	0.000	0.000	0.000	0.000
105	A	113	ILE	0	-0.050	-0.040	23.844	0.003	0.003	0.000	0.000	0.000	0.000
106	A	114	PHE	0	0.007	-0.014	19.857	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	115	ALA	0	0.012	0.025	24.208	0.009	0.009	0.000	0.000	0.000	0.000
108	A	116	GLN	0	-0.004	-0.021	26.016	0.010	0.010	0.000	0.000	0.000	0.000
109	A	117	ILE	0	-0.031	-0.015	19.445	0.002	0.002	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.872	-0.952	21.385	0.023	0.023	0.000	0.000	0.000	0.000
111	A	119	GLN	0	-0.068	-0.033	22.461	0.027	0.027	0.000	0.000	0.000	0.000
112	A	120	SER	0	-0.086	-0.053	22.218	0.016	0.016	0.000	0.000	0.000	0.000
113	A	121	CYS	0	-0.047	0.021	17.214	0.013	0.013	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.937	0.974	10.601	0.210	0.210	0.000	0.000	0.000	0.000
115	A	123	LYS	1	0.948	0.954	15.557	-0.195	-0.195	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.873	-0.925	9.947	0.291	0.291	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.075	-0.022	11.352	-0.088	-0.088	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.039	0.002	9.967	0.044	0.044	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.021	0.014	13.450	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.015	-0.018	14.553	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	129	THR	0	-0.006	-0.028	17.336	0.004	0.004	0.000	0.000	0.000	0.000
122	A	130	ASN	0	0.002	-0.026	19.913	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	131	THR	0	-0.081	-0.050	21.319	0.003	0.003	0.000	0.000	0.000	0.000
124	A	132	SER	0	0.012	-0.003	24.301	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	133	SER	0	-0.071	-0.030	26.806	0.008	0.008	0.000	0.000	0.000	0.000
126	A	134	PHE	0	-0.041	-0.019	28.281	0.011	0.011	0.000	0.000	0.000	0.000
127	A	135	LEU	0	0.023	0.024	27.504	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.026	-0.037	20.978	0.003	0.003	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.936	-0.953	25.028	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	138	ASP	-1	-0.914	-0.959	27.370	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	139	VAL	0	-0.049	-0.038	24.506	0.006	0.006	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.007	0.008	23.726	0.003	0.003	0.000	0.000	0.000	0.000
133	A	141	LYS	1	0.958	0.981	25.422	0.031	0.031	0.000	0.000	0.000	0.000
134	A	142	GLY	0	-0.034	-0.031	28.267	0.010	0.010	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.048	-0.001	21.743	0.006	0.006	0.000	0.000	0.000	0.000
136	A	144	GLN	0	-0.026	-0.019	23.364	0.000	0.000	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.852	-0.918	17.954	0.132	0.132	0.000	0.000	0.000	0.000
138	A	146	LYS	1	0.883	0.942	20.195	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	147	THR	0	0.007	0.012	17.749	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.871	0.960	15.087	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.005	-0.008	16.262	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.014	0.005	17.167	0.009	0.009	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.028	0.001	18.035	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.022	-0.022	12.961	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	153	HIS	0	-0.014	-0.005	17.474	0.005	0.005	0.000	0.000	0.000	0.000
146	A	154	PHE	0	0.027	-0.011	14.321	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	155	PHE	0	0.066	0.030	20.295	0.022	0.022	0.000	0.000	0.000	0.000
148	A	156	ASN	0	-0.003	-0.010	23.175	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	157	PRO	0	0.024	0.024	25.320	0.005	0.005	0.000	0.000	0.000	0.000
150	A	158	VAL	0	0.105	0.044	18.749	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.051	-0.030	20.057	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	160	VAL	0	-0.050	-0.021	21.135	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	161	MET	0	-0.009	0.012	22.643	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	162	LYS	1	1.012	1.003	19.554	0.317	0.317	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.016	0.028	18.983	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.018	0.000	14.556	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.748	-0.866	18.597	-0.197	-0.197	0.000	0.000	0.000	0.000
158	A	166	VAL	0	0.003	0.002	14.649	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	167	ILE	0	-0.022	0.007	17.688	0.010	0.010	0.000	0.000	0.000	0.000
160	A	168	ARG	1	0.820	0.920	17.903	0.097	0.097	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.021	-0.011	20.179	0.008	0.008	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.929	-0.982	22.123	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	171	ASP	-1	-0.840	-0.918	22.080	0.018	0.018	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.119	-0.046	16.420	0.010	0.010	0.000	0.000	0.000	0.000
165	A	173	SER	0	0.092	0.043	14.195	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.827	-0.932	14.668	-0.106	-0.106	0.000	0.000	0.000	0.000
167	A	175	GLU	-1	-0.950	-0.964	10.667	0.287	0.287	0.000	0.000	0.000	0.000
168	A	176	THR	0	-0.011	-0.018	10.343	-0.077	-0.077	0.000	0.000	0.000	0.000
169	A	177	TYR	0	-0.026	-0.036	11.784	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.009	0.001	10.183	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	179	THR	0	-0.041	-0.028	6.871	-0.101	-0.101	0.000	0.000	0.000	0.000
172	A	180	LEU	0	0.021	0.026	8.537	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	181	ILE	0	-0.015	0.004	11.119	-0.047	-0.047	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.919	0.949	5.661	1.530	1.530	0.000	0.000	0.000	0.000
175	A	183	PHE	0	0.017	0.007	7.325	-0.079	-0.079	0.000	0.000	0.000	0.000
176	A	184	GLY	0	0.040	-0.002	8.219	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	185	THR	0	-0.039	-0.021	10.211	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	186	ALA	0	-0.038	-0.012	6.737	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	187	VAL	0	-0.059	-0.022	8.776	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.019	-0.008	11.500	0.079	0.079	0.000	0.000	0.000	0.000
181	A	189	LYS	1	0.763	0.873	13.685	0.457	0.457	0.000	0.000	0.000	0.000
182	A	190	THR	0	-0.020	-0.011	15.100	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	191	THR	0	-0.030	-0.026	13.720	0.033	0.033	0.000	0.000	0.000	0.000
184	A	192	VAL	0	0.014	0.012	17.065	0.003	0.003	0.000	0.000	0.000	0.000
185	A	193	ALA	0	0.001	0.014	18.877	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.023	-0.003	20.069	0.017	0.017	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.984	0.973	21.976	0.088	0.088	0.000	0.000	0.000	0.000
188	A	196	ASP	-1	-0.730	-0.857	24.333	-0.102	-0.102	0.000	0.000	0.000	0.000
189	A	197	SER	0	-0.029	-0.012	25.858	0.009	0.009	0.000	0.000	0.000	0.000
190	A	198	PRO	0	0.039	0.020	28.410	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.052	0.015	29.389	0.001	0.001	0.000	0.000	0.000	0.000
192	A	200	PHE	0	-0.060	-0.039	24.124	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	201	ILE	0	0.039	0.018	24.177	0.006	0.006	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.037	-0.029	26.019	0.009	0.009	0.000	0.000	0.000	0.000
195	A	203	ASN	0	0.033	0.018	28.613	0.006	0.006	0.000	0.000	0.000	0.000
196	A	204	ARG	1	0.910	0.970	30.218	0.102	0.102	0.000	0.000	0.000	0.000
197	A	205	LEU	0	-0.017	-0.004	31.206	0.009	0.009	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.004	-0.017	31.551	0.005	0.005	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.009	0.014	32.972	0.005	0.005	0.000	0.000	0.000	0.000
200	A	208	PRO	0	0.025	0.011	35.598	0.005	0.005	0.000	0.000	0.000	0.000
201	A	209	TYR	0	0.048	0.035	37.166	0.005	0.005	0.000	0.000	0.000	0.000
202	A	210	PHE	0	-0.025	-0.004	38.417	0.003	0.003	0.000	0.000	0.000	0.000
203	A	211	PHE	0	0.019	-0.028	39.271	0.004	0.004	0.000	0.000	0.000	0.000
204	A	212	GLU	-1	-0.908	-0.940	42.137	-0.065	-0.065	0.000	0.000	0.000	0.000
205	A	213	ALA	0	0.003	0.004	43.191	0.003	0.003	0.000	0.000	0.000	0.000
206	A	214	ALA	0	-0.009	-0.007	44.493	0.003	0.003	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.886	0.936	43.151	0.070	0.070	0.000	0.000	0.000	0.000
208	A	216	MET	0	-0.029	-0.009	47.854	0.002	0.002	0.000	0.000	0.000	0.000
209	A	217	TYR	0	-0.045	-0.026	49.014	0.003	0.003	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.854	-0.948	49.281	-0.057	-0.057	0.000	0.000	0.000	0.000
211	A	219	ARG	1	0.849	0.933	49.133	0.061	0.061	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.027	0.000	54.083	0.002	0.002	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.892	-0.939	52.829	-0.054	-0.054	0.000	0.000	0.000	0.000
214	A	222	ALA	0	-0.016	-0.012	51.415	0.000	0.000	0.000	0.000	0.000	0.000
215	A	223	SER	0	0.010	0.009	52.632	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	224	MET	0	0.022	0.013	47.393	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	225	THR	0	0.039	0.007	47.965	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	226	ASP	-1	-0.908	-0.941	48.562	-0.069	-0.069	0.000	0.000	0.000	0.000
219	A	227	ILE	0	-0.012	-0.003	45.316	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	228	ASP	-1	-0.744	-0.857	43.547	-0.095	-0.095	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.897	-0.953	44.059	-0.091	-0.091	0.000	0.000	0.000	0.000
222	A	230	ALA	0	-0.029	-0.007	45.719	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	231	MET	0	-0.062	-0.023	41.239	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.831	0.919	40.564	0.095	0.095	0.000	0.000	0.000	0.000
225	A	233	LEU	0	-0.044	-0.027	41.867	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	234	GLY	0	-0.029	-0.005	44.436	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	ALA	0	-0.074	-0.033	39.804	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	236	GLY	0	0.005	0.015	39.124	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	237	HIS	0	-0.047	-0.024	36.039	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	238	PRO	0	-0.020	-0.019	33.409	0.003	0.003	0.000	0.000	0.000	0.000
231	A	239	MET	0	-0.055	-0.028	35.243	0.002	0.002	0.000	0.000	0.000	0.000
232	A	240	GLY	0	0.004	0.006	38.397	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	241	PRO	0	0.019	-0.008	39.537	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	242	PHE	0	0.019	-0.009	40.276	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	243	GLU	-1	-0.815	-0.885	39.985	-0.105	-0.105	0.000	0.000	0.000	0.000
236	A	244	LEU	0	-0.012	-0.006	33.729	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	245	ALA	0	0.012	0.006	36.402	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	246	ASP	-1	-0.679	-0.799	38.124	-0.089	-0.089	0.000	0.000	0.000	0.000
239	A	247	TYR	0	-0.118	-0.067	30.106	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	248	ILE	0	-0.039	-0.018	32.468	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	249	GLY	0	-0.072	-0.017	34.247	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	250	LEU	0	0.033	-0.015	36.948	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	ASP	-1	-0.769	-0.863	37.584	-0.092	-0.092	0.000	0.000	0.000	0.000
244	A	252	THR	0	-0.035	-0.020	32.432	0.003	0.003	0.000	0.000	0.000	0.000
245	A	253	VAL	0	-0.012	0.010	35.705	0.002	0.002	0.000	0.000	0.000	0.000
246	A	254	LYS	1	0.830	0.919	37.201	0.064	0.064	0.000	0.000	0.000	0.000
247	A	255	PHE	0	-0.019	-0.005	33.924	0.004	0.004	0.000	0.000	0.000	0.000
248	A	256	VAL	0	-0.001	-0.016	32.709	0.002	0.002	0.000	0.000	0.000	0.000
249	A	257	MET	0	-0.034	0.030	35.697	0.003	0.003	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.831	-0.905	38.761	-0.058	-0.058	0.000	0.000	0.000	0.000
251	A	259	GLY	0	-0.031	-0.016	36.976	0.004	0.004	0.000	0.000	0.000	0.000
252	A	260	TRP	0	-0.047	-0.047	32.069	0.001	0.001	0.000	0.000	0.000	0.000
253	A	261	ALA	0	0.046	0.022	37.878	0.003	0.003	0.000	0.000	0.000	0.000
254	A	262	ALA	0	-0.021	-0.003	41.025	0.003	0.003	0.000	0.000	0.000	0.000
255	A	263	LYS	1	0.901	0.959	33.904	0.055	0.055	0.000	0.000	0.000	0.000
256	A	264	TYR	0	-0.071	-0.045	33.414	0.001	0.001	0.000	0.000	0.000	0.000
257	A	265	PRO	0	0.028	0.018	40.157	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	266	GLU	-1	-0.891	-0.950	40.778	-0.046	-0.046	0.000	0.000	0.000	0.000
259	A	267	VAL	0	-0.084	-0.032	39.410	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	268	GLN	0	0.053	0.018	42.771	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	269	LEU	0	-0.037	-0.010	39.040	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	270	PHE	0	-0.059	-0.044	36.474	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	271	GLU	-1	-0.877	-0.952	41.842	-0.047	-0.047	0.000	0.000	0.000	0.000
264	A	272	ALA	0	0.007	0.010	43.603	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	273	SER	0	-0.008	-0.007	45.209	0.000	0.000	0.000	0.000	0.000	0.000
266	A	274	PRO	0	0.033	0.009	46.949	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	275	LEU	0	-0.026	-0.004	48.106	0.000	0.000	0.000	0.000	0.000	0.000
268	A	276	VAL	0	0.001	-0.003	42.372	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.837	-0.929	45.529	-0.060	-0.060	0.000	0.000	0.000	0.000
270	A	278	LYS	1	0.907	0.961	47.017	0.051	0.051	0.000	0.000	0.000	0.000
271	A	279	LEU	0	0.017	0.007	46.140	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	VAL	0	0.007	0.012	42.652	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	281	ALA	0	-0.059	-0.027	45.317	0.000	0.000	0.000	0.000	0.000	0.000
274	A	282	GLU	-1	-0.925	-0.958	48.459	-0.054	-0.054	0.000	0.000	0.000	0.000
275	A	283	GLY	0	-0.060	-0.035	45.408	0.000	0.000	0.000	0.000	0.000	0.000
276	A	284	LYS	1	0.826	0.933	45.320	0.058	0.058	0.000	0.000	0.000	0.000
277	A	285	LEU	0	-0.015	-0.018	40.111	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	286	GLY	0	0.049	0.030	40.066	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	287	ARG	1	0.925	0.950	36.181	0.120	0.120	0.000	0.000	0.000	0.000
280	A	288	LYS	1	0.760	0.868	35.641	0.103	0.103	0.000	0.000	0.000	0.000
281	A	289	THR	0	-0.003	0.001	38.415	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	290	GLY	0	-0.032	-0.018	41.549	0.004	0.004	0.000	0.000	0.000	0.000
283	A	291	ASP	-1	-0.869	-0.961	43.463	-0.068	-0.068	0.000	0.000	0.000	0.000
284	A	292	GLY	0	-0.004	0.005	43.692	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	293	PHE	0	-0.009	-0.014	42.795	0.004	0.004	0.000	0.000	0.000	0.000
286	A	294	TYR	0	-0.060	-0.046	44.049	0.004	0.004	0.000	0.000	0.000	0.000
287	A	295	SER	0	-0.003	-0.006	45.578	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	TYR	0	-0.133	-0.102	41.574	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLN)