FMO DATABASE

FMODB ID: QV2GY

Calculation Name: 1J7X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J7X

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SZI7

Base Structure: X-ray

Registration Date: 2023-09-24

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4092751.095712
FMO2-HF: Nuclear repulsion	3977438.137407
FMO2-HF: Total energy	-115312.958306
FMO2-MP2: Total energy	-115655.152937

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.
92.627	90.868	27.937	-14.393	-11.786	0.122

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 : -0.811 / q_NPA : -0.897

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	SER	0	-0.009	-0.031	1.580	-37.891	-45.122	25.424	-11.651	-6.542	0.093
4	A	5	VAL	0	0.072	0.047	2.524	-19.279	-16.190	1.297	-1.653	-2.733	0.017
5	A	6	THR	0	-0.067	-0.037	4.518	-10.935	-10.670	-0.001	-0.058	-0.207	0.000
6	A	7	HIS	0	-0.035	-0.012	6.570	-4.628	-4.628	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.009	-0.008	7.929	-4.273	-4.273	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.020	0.021	8.515	-3.533	-3.533	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.010	-0.016	10.162	-2.625	-2.625	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.012	0.012	11.676	-3.762	-3.762	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.018	0.018	13.214	-1.880	-1.880	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.036	-0.018	13.665	-1.798	-1.798	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.896	-0.948	16.250	14.816	14.816	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.048	-0.020	17.689	-1.211	-1.211	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.009	-0.019	17.261	-1.104	-1.104	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.006	0.011	20.356	-0.816	-0.816	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.055	-0.038	22.201	-1.289	-1.289	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.051	-0.025	22.730	-1.169	-1.169	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.029	-0.039	22.808	-0.359	-0.359	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.000	-0.030	24.849	-0.247	-0.247	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.041	0.006	26.723	-0.386	-0.386	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.023	0.006	26.519	0.253	0.253	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.887	-0.952	26.702	10.602	10.602	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.928	0.957	24.195	-11.432	-11.432	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.018	0.007	21.671	0.543	0.543	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.013	-0.008	21.629	0.638	0.638	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.046	0.004	21.782	0.409	0.409	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.019	0.028	18.599	0.568	0.568	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.009	-0.017	17.179	1.099	1.099	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.067	-0.023	17.316	0.811	0.811	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.019	0.000	17.041	1.005	1.005	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.031	0.022	13.174	0.998	0.998	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.062	-0.025	11.403	2.172	2.172	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.050	-0.025	11.663	0.914	0.914	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.066	-0.004	10.754	-0.213	-0.213	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.871	-0.936	9.534	27.396	27.396	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.033	-0.036	4.970	0.031	0.031	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.075	-0.028	4.500	6.446	6.579	-0.001	-0.016	-0.116	0.000
39	A	40	THR	0	-0.010	-0.019	5.694	-1.874	-1.874	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.076	-0.028	5.365	-2.170	-2.170	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.011	0.015	2.800	7.129	9.047	1.219	-1.012	-2.125	0.012
42	A	43	SER	0	0.045	0.005	4.946	-4.649	-4.582	-0.001	-0.003	-0.063	0.000
43	A	44	GLU	-1	-0.753	-0.877	7.486	28.974	28.974	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.924	-0.958	9.277	19.040	19.040	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.859	-0.936	8.262	28.887	28.887	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.069	-0.029	5.351	-1.444	-1.444	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.031	0.016	8.961	-2.185	-2.185	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.010	-0.003	12.522	-1.802	-1.802	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.936	0.971	9.948	-23.805	-23.805	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.030	0.005	9.912	-1.296	-1.296	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.022	0.016	13.203	-1.815	-1.815	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.039	-0.014	15.996	-1.435	-1.435	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.902	-0.964	14.690	16.771	16.771	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.012	-0.010	16.166	-0.940	-0.940	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.051	-0.018	18.457	-1.461	-1.461	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.021	-0.007	19.915	-0.883	-0.883	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.039	-0.015	18.016	-0.610	-0.610	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.127	-0.071	21.427	-0.550	-0.550	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.938	-0.968	23.990	10.521	10.521	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.740	-0.830	24.545	11.386	11.386	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.037	0.007	24.243	0.592	0.592	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.770	0.878	24.658	-10.822	-10.822	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.048	-0.007	19.770	0.307	0.307	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.027	-0.017	19.339	0.306	0.306	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.029	-0.019	12.831	-0.062	-0.062	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.989	0.999	16.661	-14.478	-14.478	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.074	0.036	15.902	0.952	0.952	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.861	0.919	15.159	-21.333	-21.333	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.032	0.013	18.619	-0.977	-0.977	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.935	-0.954	20.648	14.375	14.375	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.100	-0.077	20.715	-0.342	-0.342	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.025	-0.007	23.404	-0.394	-0.394	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.036	0.028	27.126	0.143	0.143	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.024	-0.031	29.815	0.132	0.132	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.044	-0.022	32.083	-0.092	-0.092	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.033	0.028	34.941	-0.100	-0.100	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.923	-0.952	38.302	8.416	8.416	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.050	-0.022	41.261	-0.128	-0.128	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.043	-0.028	44.465	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.020	0.006	43.332	0.046	0.046	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.031	-0.016	47.306	-0.157	-0.157	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.987	-0.987	45.655	6.982	6.982	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.049	-0.033	48.484	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.063	-0.001	51.329	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.026	-0.014	53.957	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.869	-0.940	57.533	5.592	5.592	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.904	-0.953	60.350	4.979	4.979	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.878	-0.957	62.174	5.022	5.022	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.022	-0.001	63.658	0.022	0.022	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.075	-0.049	60.122	0.063	0.063	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.011	0.025	57.641	0.108	0.108	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.016	0.015	59.211	0.018	0.018	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.030	-0.018	60.762	0.040	0.040	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.023	0.009	53.445	0.054	0.054	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.016	0.009	56.106	0.106	0.106	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.040	-0.037	56.990	0.062	0.062	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.083	-0.034	55.663	0.018	0.018	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.028	0.012	51.261	0.099	0.099	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.022	-0.020	52.322	0.110	0.110	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.925	0.981	54.882	-5.862	-5.862	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.048	0.013	56.518	0.067	0.067	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.102	-0.053	59.229	-0.056	-0.056	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.038	0.023	61.312	0.049	0.049	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.064	-0.027	58.584	-0.053	-0.053	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.011	-0.018	63.280	-0.052	-0.052	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.022	0.009	64.784	0.059	0.059	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.051	-0.025	66.147	0.022	0.022	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.006	0.010	59.692	0.028	0.028	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.089	0.054	60.593	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.055	-0.075	52.822	0.051	0.051	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.033	0.017	53.658	-0.092	-0.092	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.816	0.890	49.331	-6.420	-6.420	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.002	-0.003	48.420	-0.121	-0.121	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.760	-0.867	46.484	6.806	6.806	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.065	0.043	44.685	0.163	0.163	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.015	-0.004	43.813	-0.206	-0.206	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.031	0.010	44.511	0.139	0.139	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.688	-0.820	44.564	7.255	7.255	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.009	-0.021	46.076	-0.191	-0.191	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.086	-0.064	47.723	-0.205	-0.205	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.014	0.004	48.288	-0.169	-0.169	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.006	-0.005	49.922	-0.170	-0.170	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.042	-0.015	52.440	-0.152	-0.152	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.937	0.960	54.440	-6.061	-6.061	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.037	0.021	53.043	-0.125	-0.125	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.010	0.017	56.615	-0.094	-0.094	0.000	0.000	0.000	0.000
127	A	128	PRO	0	-0.021	-0.034	57.855	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	129	PHE	0	0.070	0.041	59.606	-0.068	-0.068	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.035	0.016	54.815	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.057	-0.018	58.989	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.044	-0.024	61.939	-0.101	-0.101	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.029	-0.025	58.846	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.010	-0.004	56.558	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	TRP	0	0.008	-0.001	54.979	-0.063	-0.063	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.868	-0.894	61.204	4.782	4.782	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.019	0.010	62.824	-0.062	-0.062	0.000	0.000	0.000	0.000
137	A	138	ILE	0	0.003	-0.006	58.854	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.019	0.012	62.937	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.061	-0.033	65.238	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.038	-0.011	62.681	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.907	-0.961	64.385	4.921	4.921	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.029	-0.011	59.614	0.101	0.101	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.029	-0.007	55.889	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.002	-0.002	53.489	0.077	0.077	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.003	-0.007	50.309	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.740	-0.836	49.493	6.643	6.643	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.009	0.002	45.358	0.006	0.006	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.838	0.902	44.789	-6.379	-6.379	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.026	0.015	44.224	0.080	0.080	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.015	-0.005	44.334	0.187	0.187	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.055	0.037	39.653	0.119	0.119	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.010	0.010	39.686	0.205	0.205	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.009	-0.002	40.131	-0.219	-0.219	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.010	-0.001	39.901	0.186	0.186	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.062	0.015	39.573	-0.162	-0.162	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.060	-0.040	42.090	-0.190	-0.190	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.023	0.008	44.510	-0.146	-0.146	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.027	0.021	43.397	-0.161	-0.161	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.052	0.024	45.420	-0.147	-0.147	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.019	0.005	48.434	-0.153	-0.153	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.006	-0.001	48.870	-0.148	-0.148	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.050	0.023	46.599	-0.136	-0.136	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.008	-0.005	51.044	-0.109	-0.109	0.000	0.000	0.000	0.000
164	A	165	TYR	0	-0.099	-0.059	54.096	-0.107	-0.107	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.000	-0.016	53.148	-0.131	-0.131	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.007	0.004	51.915	0.007	0.007	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.893	-0.944	56.406	5.348	5.348	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.052	-0.047	58.672	0.052	0.052	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.935	-0.961	60.493	5.289	5.289	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.027	-0.010	56.104	0.004	0.004	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.823	0.930	52.541	-6.113	-6.113	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.049	0.022	50.633	0.010	0.010	0.000	0.000	0.000	0.000
173	A	174	HIS	0	-0.020	-0.028	43.850	-0.067	-0.067	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.040	-0.020	46.153	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.089	0.022	40.536	0.051	0.051	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.003	0.011	39.715	-0.210	-0.210	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.030	0.007	36.817	0.208	0.208	0.000	0.000	0.000	0.000
178	A	179	HIS	0	0.051	0.023	32.175	-0.274	-0.274	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.033	-0.002	32.502	0.503	0.503	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.978	1.008	27.012	-11.367	-11.367	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.016	-0.032	27.039	-0.330	-0.330	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.109	-0.048	30.353	0.065	0.065	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.013	-0.006	33.417	0.361	0.361	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.153	-0.064	35.952	-0.143	-0.143	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.011	-0.007	37.474	-0.099	-0.099	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.836	-0.877	39.224	7.775	7.775	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.923	-0.963	41.838	7.358	7.358	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.048	-0.009	42.907	-0.148	-0.148	0.000	0.000	0.000	0.000
189	A	190	TYR	0	-0.014	-0.015	45.673	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.024	0.027	49.200	0.040	0.040	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.024	-0.042	50.801	-0.132	-0.132	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.015	-0.006	54.485	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.960	0.989	57.724	-5.361	-5.361	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.067	0.053	56.251	0.095	0.095	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.070	-0.030	58.645	-0.144	-0.144	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.068	0.045	60.146	0.060	0.060	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.829	0.890	62.222	-4.824	-4.824	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.033	0.021	59.579	0.050	0.050	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.038	-0.038	58.319	-0.082	-0.082	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.014	-0.003	59.449	-0.077	-0.077	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.011	-0.020	57.796	0.056	0.056	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.885	0.937	58.538	-5.090	-5.090	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.911	0.984	60.700	-5.074	-5.074	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.084	0.065	57.954	0.102	0.102	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.009	-0.002	52.914	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.010	-0.009	52.459	0.032	0.032	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.013	0.021	47.172	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.040	-0.011	48.421	0.048	0.048	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.022	-0.017	42.774	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.007	-0.056	42.485	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	212	HIS	0	-0.012	-0.006	37.147	0.183	0.183	0.000	0.000	0.000	0.000
212	A	213	GLN	0	-0.039	-0.028	37.387	0.147	0.147	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.019	-0.007	39.359	0.022	0.022	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.019	-0.004	36.778	0.256	0.256	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.035	0.018	35.411	-0.344	-0.344	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.030	0.036	37.705	-0.106	-0.106	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.030	-0.022	41.053	-0.198	-0.198	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.747	-0.845	36.276	8.922	8.922	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.851	-0.929	38.053	8.333	8.333	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.012	-0.006	41.112	-0.157	-0.157	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.020	-0.006	43.036	-0.167	-0.167	0.000	0.000	0.000	0.000
222	A	223	TYR	0	-0.023	-0.034	39.532	-0.079	-0.079	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.013	0.015	42.657	-0.128	-0.128	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.065	-0.033	45.017	-0.213	-0.213	0.000	0.000	0.000	0.000
225	A	226	GLN	0	-0.017	-0.015	43.025	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.002	0.006	43.539	-0.084	-0.084	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.030	-0.017	45.573	-0.105	-0.105	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.047	-0.015	48.747	-0.169	-0.169	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.760	0.893	50.553	-6.016	-6.016	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.039	-0.038	50.344	-0.150	-0.150	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.013	0.011	50.018	0.059	0.059	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.028	0.000	44.324	-0.063	-0.063	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.046	-0.038	47.481	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.021	0.018	45.706	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.757	-0.870	40.615	7.808	7.808	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.001	0.007	36.021	-0.066	-0.066	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.138	-0.085	37.474	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.030	-0.022	34.704	0.271	0.271	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.021	0.024	32.500	0.270	0.270	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.071	-0.020	31.391	0.713	0.713	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.052	0.012	32.174	-0.344	-0.344	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.041	-0.030	31.915	0.267	0.267	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.016	0.008	31.392	0.221	0.221	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.009	-0.007	26.143	0.286	0.286	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.854	0.946	25.997	-11.342	-11.342	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.037	0.013	21.322	0.426	0.426	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.037	-0.014	19.615	-0.439	-0.439	0.000	0.000	0.000	0.000
248	A	249	PRO	0	-0.017	0.002	17.583	0.872	0.872	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.067	0.032	12.274	-0.210	-0.210	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.003	0.007	13.465	0.535	0.535	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.912	-0.974	10.575	26.278	26.278	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.041	-0.012	9.320	2.293	2.293	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.046	-0.045	11.366	-2.693	-2.693	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.018	0.011	10.263	-1.443	-1.443	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.041	-0.036	14.071	-0.830	-0.830	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.045	0.012	16.474	0.460	0.460	0.000	0.000	0.000	0.000
257	A	258	THR	0	-0.022	0.014	18.197	-0.937	-0.937	0.000	0.000	0.000	0.000
258	A	259	VAL	0	0.031	-0.004	20.952	0.246	0.246	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.013	0.023	23.420	-0.398	-0.398	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.033	0.007	26.614	0.133	0.133	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.020	-0.006	28.590	-0.314	-0.314	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.007	0.000	30.467	0.288	0.288	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.035	0.005	33.225	-0.218	-0.218	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.024	0.005	36.386	0.076	0.076	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.713	-0.851	38.714	7.598	7.598	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.008	-0.017	41.835	0.045	0.045	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.096	-0.042	43.640	-0.310	-0.310	0.000	0.000	0.000	0.000
268	A	269	GLY	0	-0.069	-0.038	41.497	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.899	-0.935	38.726	8.077	8.077	0.000	0.000	0.000	0.000
270	A	271	TYR	0	-0.052	-0.031	33.423	0.012	0.012	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.040	0.009	35.193	0.121	0.121	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.033	-0.037	29.834	0.183	0.183	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.035	-0.011	30.944	0.327	0.327	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.006	-0.001	31.108	0.025	0.025	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.028	0.017	31.838	0.004	0.004	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.044	-0.023	35.541	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	278	VAL	0	0.026	0.005	37.865	0.031	0.031	0.000	0.000	0.000	0.000
278	A	279	PRO	0	-0.048	-0.027	40.236	-0.138	-0.138	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.781	-0.875	43.905	6.967	6.967	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.080	-0.051	46.655	-0.061	-0.061	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.002	-0.002	41.212	0.007	0.007	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.065	-0.025	45.217	-0.129	-0.129	0.000	0.000	0.000	0.000
283	A	284	LEU	0	0.038	0.022	43.800	0.168	0.168	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.016	-0.010	44.337	-0.185	-0.185	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.970	-0.977	46.167	6.680	6.680	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.931	-0.970	48.891	6.478	6.478	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.002	0.001	48.299	-0.111	-0.111	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.034	-0.028	50.405	-0.103	-0.103	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.893	-0.954	53.683	5.704	5.704	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.983	1.002	51.113	-6.280	-6.280	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.007	-0.002	53.356	-0.073	-0.073	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.916	0.954	54.834	-5.665	-5.665	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.892	-0.935	55.598	5.757	5.757	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.042	-0.032	54.000	-0.086	-0.086	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.035	-0.014	57.395	-0.082	-0.082	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.059	-0.030	59.954	-0.089	-0.089	0.000	0.000	0.000	0.000
297	A	298	PHE	0	-0.080	-0.042	60.430	-0.120	-0.120	0.000	0.000	0.000	0.000
298	A	299	HIS	0	0.035	0.044	59.282	0.054	0.054	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.005	-0.003	60.864	-0.112	-0.112	0.000	0.000	0.000	0.000
300	A	301	PRO	0	-0.028	-0.012	64.044	0.011	0.011	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.056	-0.030	63.104	-0.040	-0.040	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.011	0.011	66.668	-0.073	-0.073	0.000	0.000	0.000	0.000

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