FMO DATABASE

FMODB ID: 4J59N

Calculation Name: 4OQZ-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4OQZ

Chain ID: A

ChEMBL ID:
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UniProt ID: S3Z901

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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3267845.794055
FMO2-HF: Nuclear repulsion	3161643.038225
FMO2-HF: Total energy	-106202.755831
FMO2-MP2: Total energy	-106509.998397

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:GLN)

Summations of interaction energy for fragment #1(A:3: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.
-0.284	3.968	1.637	-1.944	-3.946	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.025

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	VAL	0	-0.021	-0.005	3.554	1.826	3.454	0.007	-0.740	-0.896	0.000
4	A	6	THR	0	0.006	0.008	6.125	-0.400	-0.400	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.033	0.003	9.965	0.201	0.201	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.004	-0.004	12.777	-0.094	-0.094	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.017	0.017	16.289	0.041	0.041	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.013	-0.024	15.490	0.008	0.008	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.039	0.024	19.200	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.014	-0.021	19.972	0.003	0.003	0.000	0.000	0.000	0.000
11	A	13	MET	0	0.021	0.023	19.020	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.114	0.055	15.898	0.017	0.017	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.077	-0.062	14.896	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.021	0.015	15.301	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.012	0.003	12.304	0.019	0.019	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.040	0.015	10.592	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.015	-0.003	10.274	-0.081	-0.081	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.058	0.049	10.857	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.055	-0.069	5.265	0.000	0.000	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.037	-0.022	6.315	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.887	-0.929	8.667	0.226	0.226	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.809	0.905	5.764	-0.359	-0.359	0.000	0.000	0.000	0.000
23	A	25	GLY	0	-0.032	-0.001	5.441	0.520	0.520	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.015	0.000	2.723	-2.406	-0.336	1.628	-1.085	-2.613	-0.006
25	A	27	GLU	-1	-0.939	-0.970	3.887	-3.466	-2.912	0.002	-0.119	-0.437	0.000
26	A	28	VAL	0	0.001	-0.010	6.343	-0.257	-0.257	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.042	-0.003	8.541	0.088	0.088	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.001	-0.006	11.633	0.123	0.123	0.000	0.000	0.000	0.000
29	A	31	TRP	0	0.066	0.017	14.478	0.001	0.001	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.018	-0.022	17.956	0.056	0.056	0.000	0.000	0.000	0.000
31	A	33	ARG	1	1.014	1.022	21.023	-0.126	-0.126	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.039	-0.016	24.418	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.104	0.048	22.658	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.039	0.021	22.482	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.854	0.936	21.947	-0.102	-0.102	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.027	0.020	18.052	0.011	0.011	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.887	-0.931	18.561	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.005	-0.009	19.699	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.001	-0.004	13.686	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.025	0.007	15.128	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.057	-0.022	16.888	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.832	0.900	12.928	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.003	0.015	13.111	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.031	0.003	11.652	-0.086	-0.086	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.960	0.965	10.202	0.918	0.918	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.008	0.002	14.296	0.030	0.030	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.000	0.010	16.179	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.003	-0.021	17.986	0.018	0.018	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.027	-0.017	20.104	0.007	0.007	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.050	0.021	18.734	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.794	-0.898	17.580	0.149	0.149	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.047	-0.018	16.479	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.009	0.004	14.324	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.033	-0.011	12.797	0.035	0.035	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.018	-0.030	12.347	0.090	0.090	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.052	-0.004	10.428	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.002	-0.033	6.318	-0.661	-0.661	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.837	-0.897	6.508	3.684	3.684	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.012	0.020	6.372	-0.273	-0.273	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.003	-0.009	8.209	-0.530	-0.530	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.003	-0.006	9.656	0.002	0.002	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.006	-0.005	12.421	-0.160	-0.160	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.036	-0.020	16.220	0.007	0.007	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.003	-0.009	18.575	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.063	-0.027	21.880	0.004	0.004	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.830	-0.912	25.483	0.213	0.213	0.000	0.000	0.000	0.000
67	A	69	TYR	0	-0.017	-0.026	21.776	0.027	0.027	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.924	-0.965	25.566	0.190	0.190	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.026	-0.008	25.366	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.072	-0.029	19.643	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.005	-0.022	23.239	0.012	0.012	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.034	0.037	25.874	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.059	-0.034	19.568	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.022	-0.042	19.718	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.982	-0.959	22.875	0.128	0.128	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.028	0.018	25.731	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.054	-0.033	20.213	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.863	-0.942	20.609	0.236	0.236	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.903	-0.964	21.105	0.178	0.178	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.077	-0.030	16.500	0.019	0.019	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.018	-0.015	15.898	0.095	0.095	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.010	0.008	16.111	0.104	0.104	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.060	-0.030	14.149	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.854	0.931	10.026	-0.501	-0.501	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.025	0.000	9.966	-0.199	-0.199	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.003	-0.005	11.559	0.084	0.084	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.011	0.006	11.561	-0.070	-0.070	0.000	0.000	0.000	0.000
88	A	90	ASN	0	-0.004	-0.006	14.549	-0.115	-0.115	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.005	-0.007	14.436	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.029	-0.001	18.675	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.038	-0.026	22.047	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.753	-0.861	24.802	0.212	0.212	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.060	-0.052	27.479	0.013	0.013	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.006	-0.012	27.829	0.014	0.014	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.887	-0.953	28.278	0.241	0.241	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.957	0.979	28.180	-0.195	-0.195	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.062	0.043	24.075	0.010	0.010	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.804	0.900	24.385	-0.246	-0.246	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.061	-0.041	26.474	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.023	0.024	23.026	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.012	-0.008	21.434	0.018	0.018	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.914	0.960	22.266	-0.246	-0.246	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.934	0.985	24.404	-0.254	-0.254	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.012	0.007	17.921	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.001	0.006	20.271	0.016	0.016	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.981	-0.983	21.362	0.226	0.226	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.055	-0.026	21.058	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.014	0.015	19.740	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.027	0.031	16.023	0.052	0.052	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.065	-0.054	13.609	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	113	HIS	0	0.012	0.015	15.178	0.101	0.101	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.031	-0.008	12.563	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.029	-0.027	16.650	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.045	0.008	18.102	0.044	0.044	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.014	-0.005	19.025	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.022	-0.015	17.777	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.013	0.001	20.360	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.035	-0.013	19.677	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	121	PRO	0	-0.002	0.033	21.715	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	PRO	0	0.045	-0.015	19.662	0.012	0.012	0.000	0.000	0.000	0.000
121	A	123	PRO	0	-0.030	-0.017	18.937	0.006	0.006	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.001	0.014	19.695	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.018	-0.016	14.092	0.031	0.031	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.000	0.011	13.131	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.022	-0.010	13.901	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	PRO	0	0.029	-0.002	16.353	0.046	0.046	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.908	-0.960	17.272	0.249	0.249	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.040	-0.007	18.409	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	131	SER	0	-0.005	-0.013	18.744	0.050	0.050	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.045	0.003	17.138	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	133	PHE	0	-0.016	0.013	19.180	0.043	0.043	0.000	0.000	0.000	0.000
132	A	134	TYR	0	0.082	0.008	14.300	0.038	0.038	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.063	-0.023	18.908	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.035	0.032	19.024	0.044	0.044	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.048	0.036	16.674	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.895	0.959	15.976	-0.520	-0.520	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.005	0.002	14.410	0.076	0.076	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.044	0.033	11.527	0.171	0.171	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.037	-0.040	10.836	0.347	0.347	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.862	-0.954	11.621	1.029	1.029	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.111	-0.037	6.166	-0.821	-0.821	0.000	0.000	0.000	0.000
142	A	144	HIS	0	0.020	0.006	5.823	1.770	1.770	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.958	0.992	7.790	-1.035	-1.035	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.033	0.015	6.958	-0.205	-0.205	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.034	0.023	5.391	-0.408	-0.408	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.030	-0.007	7.144	-0.641	-0.641	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.942	-0.970	10.457	0.624	0.624	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.081	-0.023	6.182	-0.203	-0.203	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.012	0.003	9.624	-0.149	-0.149	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.020	0.006	12.567	-0.098	-0.098	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.017	0.027	14.391	0.073	0.073	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.890	0.967	15.376	-0.272	-0.272	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.010	0.007	14.075	0.021	0.021	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.876	-0.938	17.509	0.394	0.394	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.028	-0.040	17.676	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.864	0.914	19.782	-0.420	-0.420	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.019	0.006	21.898	-0.048	-0.048	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.822	-0.927	20.993	0.579	0.579	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.843	-0.915	22.706	0.338	0.338	0.000	0.000	0.000	0.000
160	A	162	PRO	0	0.058	0.031	22.555	0.011	0.011	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.007	0.009	23.619	0.008	0.008	0.000	0.000	0.000	0.000
162	A	164	LEU	0	0.008	-0.008	24.889	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.011	0.010	21.695	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.042	0.028	23.736	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.032	-0.018	25.893	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.009	-0.004	25.912	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.005	0.011	24.172	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.022	-0.029	26.861	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.011	-0.005	30.463	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.015	0.012	28.432	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.032	-0.013	28.983	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.039	-0.023	31.797	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.016	0.015	33.768	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.004	-0.008	31.366	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	177	TRP	0	0.016	0.007	30.810	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	178	PRO	0	0.022	0.013	35.592	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.029	0.035	36.202	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	180	MET	0	0.000	-0.005	34.192	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.006	0.009	37.476	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.047	-0.038	40.475	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	183	TYR	0	0.011	0.004	38.769	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	184	TRP	0	-0.027	-0.028	36.457	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.008	-0.020	42.605	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.029	-0.006	44.548	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.026	-0.030	42.540	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.017	0.012	45.808	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.010	-0.003	48.336	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.009	-0.013	48.693	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.915	-0.935	49.206	0.055	0.055	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.030	-0.014	51.017	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	193	HIS	0	-0.101	-0.053	53.689	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.036	-0.010	54.172	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.054	-0.013	49.885	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.021	-0.030	46.521	0.002	0.002	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.056	0.010	42.190	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.012	-0.022	42.176	0.004	0.004	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.836	-0.888	43.132	0.059	0.059	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.004	-0.008	44.262	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.003	0.008	39.985	0.003	0.003	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.025	-0.008	40.991	0.005	0.005	0.000	0.000	0.000	0.000
201	A	203	TYR	0	0.025	0.013	42.342	0.003	0.003	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.002	0.004	40.179	0.002	0.002	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.028	-0.019	37.992	0.007	0.007	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.956	-0.969	38.885	0.096	0.096	0.000	0.000	0.000	0.000
205	A	207	ASN	0	-0.015	-0.011	41.470	0.003	0.003	0.000	0.000	0.000	0.000
206	A	208	PHE	0	-0.035	-0.028	37.175	0.004	0.004	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.022	-0.004	37.143	0.007	0.007	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.007	0.012	38.185	0.003	0.003	0.000	0.000	0.000	0.000
209	A	211	MET	0	-0.015	-0.013	38.954	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.007	-0.003	37.914	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	GLN	0	0.044	0.025	38.671	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	PHE	0	-0.015	-0.007	41.943	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.025	-0.018	36.836	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.867	-0.920	38.268	0.145	0.145	0.000	0.000	0.000	0.000
215	A	217	PHE	0	-0.070	-0.028	40.921	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	218	TYR	0	-0.079	-0.101	44.058	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	219	ALA	0	0.004	0.013	39.750	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.030	0.015	41.714	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.866	0.946	43.571	-0.096	-0.096	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.004	0.000	42.967	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.935	-0.964	39.878	0.145	0.145	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.062	-0.019	43.186	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	225	GLY	0	-0.037	-0.011	46.536	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	226	ASN	0	-0.064	-0.034	48.492	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	227	HIS	0	0.006	-0.018	47.071	0.002	0.002	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.044	-0.001	51.653	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.082	0.049	54.815	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-1.019	-1.018	54.707	0.070	0.070	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.026	0.027	52.446	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.805	-0.860	51.855	0.084	0.084	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.970	0.949	54.761	-0.066	-0.066	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.028	0.026	52.676	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.011	0.003	55.414	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	MET	0	0.016	0.027	56.495	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.031	0.031	53.683	0.000	0.000	0.000	0.000	0.000	0.000
236	A	238	VAL	0	0.004	-0.007	54.276	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.014	0.005	56.126	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	240	SER	0	-0.024	-0.004	53.499	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	241	MET	0	0.006	-0.006	50.221	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.912	-0.955	53.968	0.061	0.061	0.000	0.000	0.000	0.000
241	A	243	HIS	0	0.024	0.019	56.851	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.011	0.029	50.659	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.011	-0.004	53.709	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.028	-0.022	55.230	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	247	THR	0	0.033	0.017	55.157	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	248	ASN	0	-0.063	-0.054	51.630	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.005	-0.002	54.809	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.958	-0.975	57.739	0.049	0.049	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.068	-0.044	55.695	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	252	GLY	0	-0.026	-0.002	56.994	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	VAL	0	-0.048	-0.006	50.977	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.890	-0.950	49.725	0.073	0.073	0.000	0.000	0.000	0.000
253	A	255	THR	0	0.033	0.004	51.139	0.002	0.002	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.002	0.014	49.014	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	PHE	0	0.019	0.013	42.945	0.002	0.002	0.000	0.000	0.000	0.000
256	A	258	PRO	0	0.008	-0.007	47.496	0.002	0.002	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.953	0.971	49.945	-0.068	-0.068	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.043	0.042	47.642	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	VAL	0	-0.043	-0.021	46.263	0.002	0.002	0.000	0.000	0.000	0.000
260	A	262	LEU	0	0.009	0.003	48.900	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.916	-0.962	51.548	0.076	0.076	0.000	0.000	0.000	0.000
262	A	264	ALA	0	-0.096	-0.052	48.786	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	PHE	0	-0.022	-0.011	48.522	0.001	0.001	0.000	0.000	0.000	0.000
264	A	266	HIS	0	0.031	0.002	52.922	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	ARG	1	0.952	1.003	49.015	-0.095	-0.095	0.000	0.000	0.000	0.000
266	A	268	GLY	0	0.037	-0.019	53.504	0.003	0.003	0.000	0.000	0.000	0.000
267	A	269	ALA	0	-0.006	-0.001	54.544	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	ASP	-1	-0.921	-0.950	57.820	0.067	0.067	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.084	-0.010	56.051	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.011	0.014	57.981	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	273	PHE	0	-0.026	-0.117	53.176	0.002	0.002	0.000	0.000	0.000	0.000
272	A	274	GLY	0	0.110	0.106	55.287	0.001	0.001	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.021	-0.008	56.135	0.002	0.002	0.000	0.000	0.000	0.000
274	A	276	ASP	-1	-0.927	-0.947	55.362	0.071	0.071	0.000	0.000	0.000	0.000
275	A	277	SER	0	-0.088	-0.057	51.292	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	PHE	0	-0.003	-0.019	46.957	0.001	0.001	0.000	0.000	0.000	0.000
277	A	279	SER	0	0.039	0.019	47.197	0.004	0.004	0.000	0.000	0.000	0.000
278	A	280	SER	0	-0.094	-0.105	48.210	0.005	0.005	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.049	0.025	48.765	0.001	0.001	0.000	0.000	0.000	0.000
280	A	282	ILE	0	0.047	0.025	43.773	0.002	0.002	0.000	0.000	0.000	0.000
281	A	283	LYS	1	0.751	0.926	46.194	-0.084	-0.084	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.014	0.001	48.473	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	285	MET	0	-0.064	-0.017	43.956	0.003	0.003	0.000	0.000	0.000	0.000
284	A	286	LYS	1	0.930	0.977	42.529	-0.125	-0.125	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.986	1.002	40.762	-0.146	-0.146	0.000	0.000	0.000	0.000

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Graph

Overview

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Manual

Support

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