FMO DATABASE

FMODB ID: JL829

Calculation Name: 4P17-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P17

Chain ID: A

ChEMBL ID:

UniProt ID: A8JCA4

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	OptHSide
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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4422452.827498
FMO2-HF: Nuclear repulsion	4302760.95033
FMO2-HF: Total energy	-119691.877168
FMO2-MP2: Total energy	-120035.034386

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:8:VAL)

Summations of interaction energy for fragment #1(A:8:VAL)

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.
-9.419	-3.883	7.094	-4.606	-8.022	-0.018

Interaction energy analysis for fragmet #1(A:8:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.006

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	10	ASP	-1	-0.780	-0.863	2.983	-3.692	-0.737	0.275	-1.484	-1.745	-0.005
4	A	11	LEU	0	-0.004	0.007	5.202	0.399	0.431	-0.001	-0.001	-0.030	0.000
5	A	12	TYR	0	0.003	0.000	8.397	0.171	0.171	0.000	0.000	0.000	0.000
6	A	13	GLY	0	0.021	0.021	7.990	0.146	0.146	0.000	0.000	0.000	0.000
7	A	14	PHE	0	-0.028	-0.024	8.065	0.389	0.389	0.000	0.000	0.000	0.000
8	A	15	PRO	0	0.003	0.002	4.190	-0.857	-0.674	-0.001	-0.061	-0.121	0.000
9	A	16	ILE	0	-0.031	-0.030	2.904	-0.382	0.916	0.099	-0.442	-0.955	0.001
10	A	17	LYS	1	0.904	0.933	3.099	-3.426	-2.093	0.156	-0.812	-0.676	-0.007
11	A	18	VAL	0	-0.029	0.000	5.397	0.278	0.371	-0.001	-0.002	-0.090	0.000
12	A	19	LEU	0	0.032	0.032	2.174	0.005	-1.151	6.554	-1.452	-3.946	-0.005
13	A	20	PRO	0	0.046	0.024	5.589	0.191	0.191	0.000	0.000	0.000	0.000
14	A	21	SER	0	-0.074	-0.035	7.692	0.228	0.228	0.000	0.000	0.000	0.000
15	A	22	GLN	0	0.021	0.010	7.925	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.873	-0.965	3.583	-4.353	-3.643	0.014	-0.350	-0.374	-0.002
17	A	24	ASP	-1	-0.920	-0.960	7.104	-0.478	-0.478	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.888	-0.949	10.505	-0.687	-0.687	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.868	0.929	4.788	1.786	1.874	-0.001	-0.002	-0.085	0.000
20	A	27	ARG	1	0.904	0.959	9.279	0.671	0.671	0.000	0.000	0.000	0.000
21	A	28	SER	0	0.051	0.014	10.518	0.115	0.115	0.000	0.000	0.000	0.000
22	A	29	CYS	0	-0.084	-0.035	12.157	0.071	0.071	0.000	0.000	0.000	0.000
23	A	30	ASP	-1	-0.854	-0.908	9.698	-0.654	-0.654	0.000	0.000	0.000	0.000
24	A	31	VAL	0	-0.048	-0.024	13.154	0.068	0.068	0.000	0.000	0.000	0.000
25	A	32	ASN	0	-0.032	-0.036	15.855	0.067	0.067	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.003	0.000	15.729	0.035	0.035	0.000	0.000	0.000	0.000
27	A	34	GLU	-1	-0.875	-0.922	16.976	-0.198	-0.198	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.810	0.888	18.787	0.255	0.255	0.000	0.000	0.000	0.000
29	A	36	GLU	-1	-0.776	-0.873	21.230	-0.156	-0.156	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.012	0.005	19.545	0.017	0.017	0.000	0.000	0.000	0.000
31	A	38	PRO	0	0.017	0.004	22.619	0.015	0.015	0.000	0.000	0.000	0.000
32	A	39	LEU	0	-0.034	-0.010	26.069	0.013	0.013	0.000	0.000	0.000	0.000
33	A	40	TRP	0	0.021	-0.011	23.159	0.017	0.017	0.000	0.000	0.000	0.000
34	A	41	GLN	0	-0.021	-0.009	25.340	0.004	0.004	0.000	0.000	0.000	0.000
35	A	42	HIS	0	-0.008	0.001	26.797	0.014	0.014	0.000	0.000	0.000	0.000
36	A	43	TYR	0	0.027	0.004	28.947	0.005	0.005	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.049	0.032	25.970	0.006	0.006	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.835	-0.904	29.027	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.673	0.840	31.276	0.058	0.058	0.000	0.000	0.000	0.000
40	A	47	ASP	-1	-0.864	-0.921	31.821	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.917	0.965	32.621	0.051	0.051	0.000	0.000	0.000	0.000
42	A	49	LEU	0	0.029	0.014	28.532	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	50	PRO	0	-0.045	-0.029	30.736	0.005	0.005	0.000	0.000	0.000	0.000
44	A	51	SER	0	0.009	0.012	33.670	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	52	ASN	0	-0.007	-0.001	35.735	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	53	GLU	-1	-0.758	-0.873	34.520	-0.086	-0.086	0.000	0.000	0.000	0.000
47	A	54	THR	0	-0.002	-0.002	33.524	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	55	LYS	1	0.905	0.952	30.790	0.090	0.090	0.000	0.000	0.000	0.000
49	A	56	LEU	0	-0.006	-0.003	28.771	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.870	0.916	28.666	0.091	0.091	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.916	-0.962	27.859	-0.127	-0.127	0.000	0.000	0.000	0.000
52	A	59	MET	0	-0.036	-0.022	25.995	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	60	ILE	0	-0.008	0.004	24.126	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.794	0.873	23.088	0.132	0.132	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.778	0.876	21.993	0.154	0.154	0.000	0.000	0.000	0.000
56	A	63	GLY	0	-0.029	-0.016	19.128	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.053	-0.022	20.059	0.016	0.016	0.000	0.000	0.000	0.000
58	A	65	PRO	0	0.021	0.005	18.228	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	66	PRO	0	0.044	0.014	14.035	0.024	0.024	0.000	0.000	0.000	0.000
60	A	67	THR	0	0.016	0.004	16.835	0.026	0.026	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.045	-0.017	19.029	0.021	0.021	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.840	0.898	14.853	0.269	0.269	0.000	0.000	0.000	0.000
63	A	70	ASN	0	-0.018	-0.006	21.345	0.007	0.007	0.000	0.000	0.000	0.000
64	A	71	TRP	0	0.011	-0.011	23.576	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.003	-0.005	24.391	0.004	0.004	0.000	0.000	0.000	0.000
66	A	73	TRP	0	-0.013	-0.030	18.532	0.006	0.006	0.000	0.000	0.000	0.000
67	A	74	MET	0	-0.005	0.041	25.615	0.003	0.003	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.822	-0.893	28.219	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	76	THR	0	-0.061	-0.052	28.020	0.001	0.001	0.000	0.000	0.000	0.000
70	A	77	SER	0	-0.044	-0.031	28.073	0.004	0.004	0.000	0.000	0.000	0.000
71	A	78	GLY	0	-0.004	-0.010	30.081	0.004	0.004	0.000	0.000	0.000	0.000
72	A	79	ALA	0	0.044	0.018	29.957	0.007	0.007	0.000	0.000	0.000	0.000
73	A	80	ASN	0	-0.032	-0.030	30.964	0.010	0.010	0.000	0.000	0.000	0.000
74	A	81	LYS	1	0.870	0.940	33.432	0.058	0.058	0.000	0.000	0.000	0.000
75	A	82	LYS	1	0.812	0.910	33.817	0.045	0.045	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.852	0.921	32.538	0.010	0.010	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.030	-0.015	35.801	0.004	0.004	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.007	0.014	38.623	0.002	0.002	0.000	0.000	0.000	0.000
79	A	86	HIS	1	0.800	0.894	38.656	0.018	0.018	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.051	0.032	40.677	0.000	0.000	0.000	0.000	0.000	0.000
81	A	88	ALA	0	0.048	0.007	38.602	0.000	0.000	0.000	0.000	0.000	0.000
82	A	89	ASN	0	0.011	0.007	37.730	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	90	TYR	0	0.007	-0.007	36.899	0.003	0.003	0.000	0.000	0.000	0.000
84	A	91	TYR	0	0.066	0.028	29.454	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.033	-0.028	35.383	0.003	0.003	0.000	0.000	0.000	0.000
86	A	93	ILE	0	-0.006	-0.005	36.439	0.003	0.003	0.000	0.000	0.000	0.000
87	A	94	MET	0	0.016	0.015	35.843	0.000	0.000	0.000	0.000	0.000	0.000
88	A	95	VAL	0	-0.023	-0.006	32.376	0.001	0.001	0.000	0.000	0.000	0.000
89	A	96	LYS	1	0.824	0.904	35.055	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	97	ALA	0	0.019	0.003	38.101	0.001	0.001	0.000	0.000	0.000	0.000
91	A	98	GLY	0	0.024	0.005	35.539	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.900	-0.947	35.490	0.044	0.044	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.978	-0.985	36.663	0.028	0.028	0.000	0.000	0.000	0.000
94	A	101	SER	0	-0.049	-0.027	35.323	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	102	GLN	0	-0.024	-0.023	37.010	0.004	0.004	0.000	0.000	0.000	0.000
96	A	103	TYR	0	-0.011	-0.027	33.192	0.000	0.000	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.842	0.938	31.735	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	105	LYS	1	1.007	0.999	31.023	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.861	-0.916	30.307	0.013	0.013	0.000	0.000	0.000	0.000
100	A	107	ILE	0	-0.035	-0.019	27.239	0.000	0.000	0.000	0.000	0.000	0.000
101	A	108	GLU	-1	-0.887	-0.949	26.442	0.058	0.058	0.000	0.000	0.000	0.000
102	A	109	THR	0	-0.001	-0.013	25.717	0.011	0.011	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.796	-0.873	24.725	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.064	-0.031	21.740	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.113	-0.064	20.945	0.020	0.020	0.000	0.000	0.000	0.000
106	A	113	HIS	0	0.008	0.014	19.298	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	114	THR	0	0.000	0.010	18.057	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	115	PHE	0	-0.028	-0.020	14.319	0.032	0.032	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.023	0.023	12.842	0.042	0.042	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.800	-0.903	8.681	0.336	0.336	0.000	0.000	0.000	0.000
111	A	118	HIS	0	-0.036	-0.008	10.055	0.228	0.228	0.000	0.000	0.000	0.000
112	A	119	PRO	0	0.048	0.034	9.689	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	120	TRP	0	0.023	0.009	12.570	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.012	-0.001	15.262	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	122	SER	0	-0.061	-0.027	14.142	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	123	SER	0	-0.036	-0.035	16.756	0.008	0.008	0.000	0.000	0.000	0.000
117	A	124	PRO	0	0.038	-0.002	18.807	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	125	ASP	-1	-0.877	-0.939	21.550	0.151	0.151	0.000	0.000	0.000	0.000
119	A	126	GLY	0	-0.030	-0.010	19.760	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.909	0.943	17.640	-0.155	-0.155	0.000	0.000	0.000	0.000
121	A	128	ALA	0	-0.005	0.007	22.516	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.002	-0.006	23.163	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.003	0.002	20.985	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	131	CYS	0	-0.023	-0.017	24.383	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	132	ARG	1	0.830	0.896	26.388	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	133	VAL	0	0.023	0.013	25.993	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.013	-0.003	25.170	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	135	GLN	0	0.001	0.012	29.363	0.000	0.000	0.000	0.000	0.000	0.000
129	A	136	ALA	0	0.008	0.012	32.034	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	137	TYR	0	-0.043	-0.056	31.119	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	138	SER	0	-0.071	-0.023	33.110	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	139	VAL	0	0.057	0.026	34.900	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	140	HIS	0	-0.050	-0.019	35.370	0.003	0.003	0.000	0.000	0.000	0.000
134	A	141	ASN	0	-0.072	-0.065	35.622	0.000	0.000	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.800	-0.897	37.223	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	143	ARG	1	0.858	0.958	39.703	0.019	0.019	0.000	0.000	0.000	0.000
137	A	144	VAL	0	-0.055	-0.021	33.547	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	145	GLY	0	0.032	0.027	35.635	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	TYR	0	-0.030	-0.080	26.898	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.007	-0.014	29.443	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.962	0.983	23.362	0.039	0.039	0.000	0.000	0.000	0.000
142	A	149	ALA	0	-0.018	-0.008	24.969	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	150	MET	0	-0.011	0.004	24.218	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	151	ASN	0	0.008	0.023	21.829	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	152	THR	0	0.056	-0.006	18.893	0.011	0.011	0.000	0.000	0.000	0.000
146	A	153	ILE	0	-0.007	0.011	19.516	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	154	VAL	0	0.060	0.023	21.124	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.005	0.008	19.206	0.011	0.011	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.006	-0.013	14.501	0.005	0.005	0.000	0.000	0.000	0.000
150	A	157	MET	0	-0.039	-0.002	17.534	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.011	-0.004	19.975	0.006	0.006	0.000	0.000	0.000	0.000
152	A	159	VAL	0	-0.041	-0.013	13.368	0.015	0.015	0.000	0.000	0.000	0.000
153	A	160	ALA	0	-0.021	-0.009	16.468	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.055	-0.013	17.348	0.000	0.000	0.000	0.000	0.000	0.000
155	A	162	ASN	0	-0.017	-0.017	18.433	0.010	0.010	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.928	0.968	15.464	-0.165	-0.165	0.000	0.000	0.000	0.000
157	A	164	ASN	0	-0.002	0.016	21.234	0.010	0.010	0.000	0.000	0.000	0.000
158	A	165	GLU	-1	-0.727	-0.850	24.536	0.043	0.043	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.781	-0.862	26.361	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.023	-0.023	25.621	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	168	ALA	0	0.042	0.010	23.908	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	169	PHE	0	-0.007	-0.001	25.683	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	170	TRP	0	-0.028	-0.029	29.143	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	171	LEU	0	0.007	0.000	23.848	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	172	LEU	0	0.003	0.002	26.791	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	173	ALA	0	-0.009	-0.005	28.321	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.012	-0.007	30.151	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.017	-0.006	25.688	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	176	VAL	0	-0.022	-0.019	29.782	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	177	GLU	-1	-0.820	-0.874	32.055	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	178	ASP	-1	-0.851	-0.914	33.817	-0.046	-0.046	0.000	0.000	0.000	0.000
172	A	179	ILE	0	-0.062	-0.002	29.109	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.038	-0.029	28.274	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.006	0.000	32.257	0.004	0.004	0.000	0.000	0.000	0.000
175	A	182	PRO	0	0.083	0.035	35.163	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	GLY	0	0.014	0.010	37.263	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	184	THR	0	-0.035	-0.012	30.793	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	185	TYR	0	-0.012	-0.018	26.825	0.000	0.000	0.000	0.000	0.000	0.000
179	A	186	SER	0	-0.071	-0.028	33.246	0.007	0.007	0.000	0.000	0.000	0.000
180	A	187	ARG	1	0.956	0.978	35.182	0.028	0.028	0.000	0.000	0.000	0.000
181	A	196	MET	0	0.029	0.022	29.368	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	197	ARG	1	0.821	0.881	33.123	0.083	0.083	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.008	0.005	33.387	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	199	LEU	0	0.010	0.001	28.069	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	200	ASP	-1	-0.787	-0.873	31.981	-0.101	-0.101	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.825	-0.891	34.440	-0.087	-0.087	0.000	0.000	0.000	0.000
187	A	202	LEU	0	-0.049	-0.037	31.418	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	203	ILE	0	0.019	0.022	30.117	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	204	GLY	0	0.006	0.010	32.948	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	205	THR	0	-0.072	-0.045	36.288	0.000	0.000	0.000	0.000	0.000	0.000
191	A	206	LYS	1	0.838	0.919	30.309	0.149	0.149	0.000	0.000	0.000	0.000
192	A	207	LEU	0	-0.064	-0.021	28.461	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	208	PRO	0	0.073	0.038	32.818	0.001	0.001	0.000	0.000	0.000	0.000
194	A	209	ARG	1	0.869	0.922	30.525	0.154	0.154	0.000	0.000	0.000	0.000
195	A	210	LEU	0	0.030	0.012	28.487	0.001	0.001	0.000	0.000	0.000	0.000
196	A	211	GLN	0	-0.020	-0.010	32.397	0.000	0.000	0.000	0.000	0.000	0.000
197	A	212	GLN	0	-0.027	-0.007	35.177	0.006	0.006	0.000	0.000	0.000	0.000
198	A	213	HIS	0	0.000	0.012	30.189	0.010	0.010	0.000	0.000	0.000	0.000
199	A	214	PHE	0	0.011	-0.026	28.223	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	215	GLN	0	-0.004	-0.005	33.825	0.005	0.005	0.000	0.000	0.000	0.000
201	A	216	ALA	0	-0.008	0.010	36.600	0.004	0.004	0.000	0.000	0.000	0.000
202	A	217	ILE	0	-0.084	-0.035	30.714	0.002	0.002	0.000	0.000	0.000	0.000
203	A	218	ASP	-1	-0.913	-0.944	34.879	-0.075	-0.075	0.000	0.000	0.000	0.000
204	A	219	PHE	0	-0.090	-0.051	27.070	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.804	-0.876	32.483	-0.095	-0.095	0.000	0.000	0.000	0.000
206	A	221	ILE	0	0.027	-0.003	27.282	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	222	SER	0	-0.051	-0.052	28.798	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	223	MET	0	0.018	0.013	28.394	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	224	LEU	0	-0.031	-0.007	22.170	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	225	ALA	0	0.000	-0.014	24.476	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	226	THR	0	-0.005	-0.016	26.260	0.003	0.003	0.000	0.000	0.000	0.000
212	A	227	ASP	-1	-0.849	-0.922	22.893	-0.129	-0.129	0.000	0.000	0.000	0.000
213	A	228	TRP	0	-0.041	-0.018	20.812	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	229	TYR	0	-0.011	-0.019	23.259	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	230	LEU	0	0.032	0.021	26.125	0.003	0.003	0.000	0.000	0.000	0.000
216	A	231	CYS	0	0.002	0.008	21.639	0.016	0.016	0.000	0.000	0.000	0.000
217	A	232	LEU	0	0.034	0.044	21.531	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	233	PHE	0	0.045	-0.002	18.414	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	234	SER	0	-0.028	-0.019	17.156	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	235	VAL	0	-0.028	-0.011	16.310	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	236	SER	0	-0.065	-0.034	17.163	0.009	0.009	0.000	0.000	0.000	0.000
222	A	237	LEU	0	0.011	0.012	14.322	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	238	PRO	0	0.016	0.019	8.971	0.023	0.023	0.000	0.000	0.000	0.000
224	A	239	SER	0	0.013	-0.025	9.638	0.126	0.126	0.000	0.000	0.000	0.000
225	A	240	GLU	-1	-0.756	-0.882	7.634	-0.916	-0.916	0.000	0.000	0.000	0.000
226	A	241	THR	0	-0.038	-0.039	11.785	0.054	0.054	0.000	0.000	0.000	0.000
227	A	242	VAL	0	0.013	0.023	13.853	0.064	0.064	0.000	0.000	0.000	0.000
228	A	243	MET	0	-0.014	0.017	14.084	0.056	0.056	0.000	0.000	0.000	0.000
229	A	244	ARG	1	0.850	0.947	16.154	0.347	0.347	0.000	0.000	0.000	0.000
230	A	245	THR	0	-0.036	-0.043	18.185	0.037	0.037	0.000	0.000	0.000	0.000
231	A	246	TRP	0	-0.052	-0.047	19.691	0.028	0.028	0.000	0.000	0.000	0.000
232	A	247	ASP	-1	-0.700	-0.813	19.549	-0.204	-0.204	0.000	0.000	0.000	0.000
233	A	248	SER	0	0.045	0.002	22.283	0.013	0.013	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.069	-0.009	24.120	0.015	0.015	0.000	0.000	0.000	0.000
235	A	250	PHE	0	0.000	-0.018	22.318	0.015	0.015	0.000	0.000	0.000	0.000
236	A	251	TYR	0	0.029	0.014	26.981	0.009	0.009	0.000	0.000	0.000	0.000
237	A	252	GLU	-1	-0.820	-0.888	27.782	-0.137	-0.137	0.000	0.000	0.000	0.000
238	A	253	GLY	0	0.036	0.037	29.320	0.007	0.007	0.000	0.000	0.000	0.000
239	A	254	PRO	0	0.055	0.004	29.148	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	255	LYS	1	0.923	0.963	29.674	0.087	0.087	0.000	0.000	0.000	0.000
241	A	256	ILE	0	-0.023	0.003	24.507	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	257	LEU	0	0.021	0.025	24.929	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	258	PHE	0	0.063	0.014	26.013	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	259	ARG	1	0.917	0.962	27.454	0.126	0.126	0.000	0.000	0.000	0.000
245	A	260	VAL	0	0.051	0.019	20.927	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	261	ALA	0	0.003	0.008	23.202	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	262	LEU	0	0.013	-0.003	24.834	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	263	ALA	0	-0.003	0.007	23.111	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	264	MET	0	-0.021	0.000	17.621	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	265	LEU	0	-0.013	-0.010	22.137	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	266	LYS	1	0.892	0.937	25.169	0.202	0.202	0.000	0.000	0.000	0.000
252	A	267	ILE	0	-0.052	-0.024	19.317	0.002	0.002	0.000	0.000	0.000	0.000
253	A	268	TYR	0	0.000	-0.004	16.052	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	269	GLU	-1	-0.796	-0.896	22.662	-0.152	-0.152	0.000	0.000	0.000	0.000
255	A	270	ASP	-1	-0.862	-0.928	25.127	-0.200	-0.200	0.000	0.000	0.000	0.000
256	A	271	ASN	0	-0.043	-0.048	20.795	0.007	0.007	0.000	0.000	0.000	0.000
257	A	272	MET	0	-0.004	0.019	24.218	0.011	0.011	0.000	0.000	0.000	0.000
258	A	273	LEU	0	-0.004	0.010	26.308	0.013	0.013	0.000	0.000	0.000	0.000
259	A	274	ARG	1	0.801	0.903	23.553	0.220	0.220	0.000	0.000	0.000	0.000
260	A	275	VAL	0	-0.045	-0.005	25.235	0.004	0.004	0.000	0.000	0.000	0.000
261	A	276	GLY	0	0.027	0.006	28.583	0.003	0.003	0.000	0.000	0.000	0.000
262	A	277	ASP	-1	-0.837	-0.917	30.027	-0.095	-0.095	0.000	0.000	0.000	0.000
263	A	278	ALA	0	0.062	0.038	29.362	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	279	GLY	0	0.018	0.001	28.208	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	280	GLU	-1	-0.914	-0.980	24.247	-0.177	-0.177	0.000	0.000	0.000	0.000
266	A	281	LEU	0	-0.042	-0.015	24.520	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	282	LEU	0	-0.003	0.001	24.122	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	283	MET	0	-0.020	-0.008	21.356	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	284	ARG	1	0.939	0.973	17.076	0.307	0.307	0.000	0.000	0.000	0.000
270	A	285	MET	0	0.040	0.011	19.410	-0.048	-0.048	0.000	0.000	0.000	0.000
271	A	286	ARG	1	0.878	0.947	18.749	0.133	0.133	0.000	0.000	0.000	0.000
272	A	287	ASN	0	-0.021	-0.016	15.660	-0.045	-0.045	0.000	0.000	0.000	0.000
273	A	288	ALA	0	-0.049	-0.019	14.679	-0.074	-0.074	0.000	0.000	0.000	0.000
274	A	289	ALA	0	-0.010	-0.006	15.443	-0.053	-0.053	0.000	0.000	0.000	0.000
275	A	290	ALA	0	0.064	0.027	12.803	-0.044	-0.044	0.000	0.000	0.000	0.000
276	A	291	THR	0	-0.073	-0.037	10.204	-0.138	-0.138	0.000	0.000	0.000	0.000
277	A	292	MET	0	-0.045	0.011	11.654	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	293	HIS	0	0.056	0.011	6.786	0.024	0.024	0.000	0.000	0.000	0.000
279	A	294	GLN	0	0.055	0.051	10.898	0.039	0.039	0.000	0.000	0.000	0.000
280	A	295	ARG	1	0.922	0.923	9.908	0.735	0.735	0.000	0.000	0.000	0.000
281	A	296	ASP	-1	-0.762	-0.864	15.183	-0.314	-0.314	0.000	0.000	0.000	0.000
282	A	297	VAL	0	-0.008	-0.010	17.418	0.044	0.044	0.000	0.000	0.000	0.000
283	A	298	LEU	0	0.017	0.022	17.377	0.039	0.039	0.000	0.000	0.000	0.000
284	A	299	MET	0	-0.022	-0.007	19.064	0.032	0.032	0.000	0.000	0.000	0.000
285	A	300	ALA	0	0.001	0.000	21.416	0.027	0.027	0.000	0.000	0.000	0.000
286	A	301	THR	0	-0.061	-0.045	22.229	0.025	0.025	0.000	0.000	0.000	0.000
287	A	302	ALA	0	-0.025	-0.013	23.578	0.018	0.018	0.000	0.000	0.000	0.000
288	A	303	PHE	0	-0.088	-0.056	24.147	0.021	0.021	0.000	0.000	0.000	0.000
289	A	304	ASP	-1	-0.766	-0.873	27.425	-0.166	-0.166	0.000	0.000	0.000	0.000
290	A	305	HIS	0	-0.053	-0.018	29.109	0.009	0.009	0.000	0.000	0.000	0.000
291	A	306	ILE	0	0.017	0.016	29.546	0.010	0.010	0.000	0.000	0.000	0.000
292	A	307	GLY	0	0.016	0.003	32.924	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	308	SER	0	-0.075	-0.031	35.703	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:VAL)