FMO DATABASE

FMODB ID: V5941

Calculation Name: 1AZW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AZW

Chain ID: A

ChEMBL ID:

UniProt ID: P52279

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptAll
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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5003267.16896
FMO2-HF: Nuclear repulsion	4879786.553121
FMO2-HF: Total energy	-123480.615839
FMO2-MP2: Total energy	-123845.987418

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:1:MET)

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

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.
-14.943	-7.767	5.276	-5.87	-6.583	-0.025

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.039

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	3	THR	0	-0.008	-0.017	3.160	-2.797	-0.864	0.077	-1.049	-0.961	-0.001
4	A	4	LEU	0	-0.015	0.001	5.875	0.330	0.330	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.013	-0.006	9.481	-0.143	-0.143	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.009	-0.009	12.254	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.798	-0.880	14.802	-0.344	-0.344	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.023	-0.008	17.649	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.019	0.009	20.139	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.011	-0.008	23.730	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.013	-0.005	25.356	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.017	-0.006	27.922	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.010	-0.003	28.465	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.012	0.006	30.745	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.033	-0.024	32.975	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.001	0.012	34.528	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.924	0.969	36.655	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.022	-0.006	35.734	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.776	-0.892	39.122	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.971	-0.982	42.575	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.848	0.922	42.015	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.036	-0.035	37.678	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.038	-0.039	37.542	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.017	0.023	31.953	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.016	-0.022	27.153	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.027	-0.030	28.803	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.744	-0.852	24.194	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.016	0.007	25.505	0.014	0.014	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.019	0.010	21.485	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.011	0.013	21.318	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.026	0.012	21.940	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.003	-0.015	24.152	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.028	-0.010	26.922	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.024	0.000	23.238	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.809	0.891	19.788	-0.133	-0.133	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.019	0.023	21.983	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.035	-0.017	18.625	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.001	0.016	21.950	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.061	-0.021	18.361	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.009	-0.003	21.198	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.015	-0.005	21.141	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.034	0.003	21.638	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.031	0.035	22.748	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.014	0.008	25.808	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.069	0.011	27.977	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.054	-0.026	24.854	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.026	0.026	25.877	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.101	-0.071	22.263	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.034	0.002	18.469	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.785	-0.893	19.733	-0.111	-0.111	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.938	0.967	13.869	0.155	0.155	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.045	-0.011	14.959	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.794	0.877	16.628	0.120	0.120	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.780	0.871	13.069	0.411	0.411	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.019	0.013	10.383	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	56	HIS	1	0.842	0.948	12.619	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.734	-0.835	14.156	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.007	-0.005	15.389	0.032	0.032	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.001	-0.001	18.393	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.793	0.865	13.859	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.028	-0.032	15.541	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.817	0.931	20.166	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.013	-0.025	18.261	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.021	0.014	21.868	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.030	-0.030	20.158	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.023	0.000	24.338	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.716	-0.802	26.111	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.056	0.034	25.516	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.793	0.873	30.059	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.030	0.030	32.983	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.066	-0.040	28.641	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.042	0.010	28.426	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.786	0.862	25.277	0.034	0.034	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.042	-0.031	31.399	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.078	-0.017	33.209	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.041	0.008	36.923	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.006	-0.003	32.489	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.007	-0.002	34.726	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.764	-0.845	35.947	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.002	-0.005	36.431	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.073	-0.029	38.831	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.886	-0.945	40.263	0.020	0.020	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.027	-0.012	34.016	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.020	0.022	36.232	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.024	-0.021	31.566	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.002	-0.016	33.388	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.822	-0.900	35.956	0.034	0.034	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.013	-0.005	30.149	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.032	-0.012	30.978	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.001	0.000	32.602	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.752	-0.863	32.871	0.024	0.024	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.010	0.005	27.773	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.779	-0.859	30.984	0.053	0.053	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.818	0.914	33.636	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.006	-0.015	29.327	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.802	0.895	29.729	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.029	-0.020	31.775	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.034	-0.007	34.361	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.060	-0.021	29.235	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.004	0.014	32.393	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.021	-0.007	28.151	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.887	-0.931	31.640	0.048	0.048	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.807	0.885	27.330	-0.096	-0.096	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.017	-0.018	24.922	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.046	-0.019	17.485	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.027	0.011	21.748	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.023	0.005	13.612	0.019	0.019	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.065	0.022	18.475	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.008	-0.013	17.821	0.029	0.029	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.003	0.012	18.861	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	111	TRP	0	0.032	0.034	20.877	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.027	0.020	21.947	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.088	-0.061	19.969	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.035	-0.006	21.955	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.003	25.539	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.008	-0.001	22.791	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.028	-0.010	23.484	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.068	0.034	26.318	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.052	-0.041	27.202	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.006	-0.003	26.201	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.031	-0.033	28.218	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.037	-0.019	31.008	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.001	-0.002	31.479	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.046	0.022	29.694	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.028	-0.010	29.628	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.003	0.003	30.408	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.006	0.011	24.451	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.083	-0.057	22.299	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.752	-0.856	19.511	0.161	0.161	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.006	0.015	20.405	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.031	-0.015	14.130	0.032	0.032	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.006	0.007	16.565	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.839	0.916	12.920	-0.164	-0.164	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.012	0.004	15.424	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.046	-0.028	17.029	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.043	0.015	19.959	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.031	-0.021	23.356	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.049	0.003	26.563	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.866	0.919	26.116	-0.141	-0.141	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.836	0.886	30.536	-0.054	-0.054	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.029	0.008	27.269	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.777	-0.863	25.340	0.140	0.140	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.016	-0.001	27.922	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.843	-0.924	30.243	0.061	0.061	0.000	0.000	0.000	0.000
145	A	145	TRP	0	-0.044	-0.015	23.177	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.019	0.002	23.512	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.006	-0.002	27.373	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.000	0.003	30.730	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.877	-0.946	31.621	0.056	0.056	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.045	0.024	28.390	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.003	0.016	24.157	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.034	0.014	25.503	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.776	0.852	27.766	-0.069	-0.069	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.068	-0.029	21.454	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.038	0.030	18.791	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.024	-0.003	24.966	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.869	-0.935	25.080	0.024	0.024	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.004	-0.001	25.294	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.011	-0.010	27.404	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.953	-0.973	29.836	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	HIS	0	-0.033	-0.014	29.648	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.047	-0.019	30.290	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.020	-0.017	32.370	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.010	-0.027	35.378	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.009	0.029	35.856	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.037	-0.007	37.406	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.027	0.014	39.953	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.015	-0.008	42.321	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.003	-0.010	43.133	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.769	-0.852	42.566	0.020	0.020	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.845	0.926	37.949	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.005	0.011	38.904	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.755	-0.842	38.516	0.048	0.048	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.004	0.009	34.364	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	MET	0	0.016	0.035	33.529	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.004	-0.018	36.030	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.027	-0.013	39.097	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.037	0.009	34.127	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.004	0.025	37.691	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.813	0.893	39.266	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.771	0.866	39.822	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.006	-0.011	34.484	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.035	-0.032	39.001	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.007	0.025	41.993	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.867	-0.931	44.271	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.854	-0.904	45.739	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.857	-0.920	42.070	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.026	-0.016	41.564	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.082	-0.070	41.134	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.791	0.888	39.602	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.001	0.003	35.983	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.023	-0.011	36.157	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.012	0.006	35.784	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.017	0.003	33.922	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.847	0.912	31.650	0.026	0.026	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.009	0.012	30.598	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	TRP	0	-0.029	-0.034	29.501	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.039	-0.044	27.818	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.012	-0.006	26.108	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	TRP	0	-0.033	-0.006	25.380	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	GLH	0	-0.028	-0.029	22.186	0.009	0.009	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.027	-0.006	21.627	0.011	0.011	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.004	-0.013	20.691	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.014	-0.003	20.181	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.047	-0.033	17.482	0.029	0.029	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.031	-0.028	12.306	0.035	0.035	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.029	-0.009	11.756	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.035	-0.015	9.875	-0.092	-0.092	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.019	-0.002	14.186	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.856	-0.917	15.418	-0.107	-0.107	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.885	-0.950	17.118	-0.081	-0.081	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.875	-0.919	19.037	-0.133	-0.133	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.118	-0.054	18.288	0.015	0.015	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.011	-0.004	20.346	0.014	0.014	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.014	-0.004	22.966	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.025	-0.012	23.748	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	HIS	1	0.774	0.895	21.723	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.835	-0.895	25.964	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.808	-0.902	28.720	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.008	-0.006	30.648	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.038	-0.014	32.242	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.020	-0.004	24.749	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.015	0.009	29.876	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.011	-0.018	31.251	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.007	0.003	31.282	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.038	-0.015	24.576	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.039	0.019	29.841	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.843	0.914	31.673	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.000	0.004	31.703	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.747	-0.822	26.420	0.059	0.059	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.011	-0.023	30.848	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	HIS	0	-0.026	-0.005	33.659	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.002	-0.017	32.046	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.027	-0.019	27.393	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.025	-0.014	33.391	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.072	-0.033	36.809	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.022	0.017	34.825	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.017	-0.006	32.822	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.026	-0.008	33.531	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.031	-0.001	29.966	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.809	-0.868	36.272	0.063	0.063	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.026	-0.021	36.347	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.840	-0.919	33.496	0.085	0.085	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.871	-0.949	32.333	0.094	0.094	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.015	-0.002	32.425	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.021	0.006	27.067	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.027	-0.013	27.080	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.699	0.811	30.219	-0.075	-0.075	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.770	-0.866	32.707	0.080	0.080	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.019	0.008	28.216	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.006	0.002	29.459	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.812	0.906	31.859	-0.083	-0.083	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.001	-0.003	25.225	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.004	0.014	26.658	0.012	0.012	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.858	-0.932	26.755	0.156	0.156	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.017	0.017	23.230	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.014	0.011	20.396	0.014	0.014	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.064	-0.005	18.379	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.059	-0.015	12.208	0.028	0.028	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.008	0.010	15.388	-0.039	-0.039	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.008	0.015	10.016	0.050	0.050	0.000	0.000	0.000	0.000
262	A	262	HIS	0	-0.018	-0.018	12.393	-0.053	-0.053	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.041	0.039	12.002	0.079	0.079	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.918	0.958	12.462	-0.454	-0.454	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.018	-0.011	13.349	-0.080	-0.080	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.808	-0.894	15.964	0.208	0.208	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.017	0.004	17.109	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.025	0.035	19.713	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	269	CYS	0	-0.079	-0.032	20.133	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.076	0.039	20.030	0.029	0.029	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.022	0.008	16.138	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.033	-0.033	19.478	0.013	0.013	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.024	-0.005	22.485	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.036	0.024	17.923	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	TRP	0	-0.048	-0.019	19.993	0.011	0.011	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.773	-0.872	21.590	0.152	0.152	0.000	0.000	0.000	0.000
277	A	277	LEU	0	0.015	0.016	20.772	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	278	HIS	0	-0.034	-0.022	19.899	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.814	0.891	21.976	-0.175	-0.175	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.003	0.013	25.388	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	TRP	0	-0.044	-0.020	20.178	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.014	-0.003	23.173	0.016	0.016	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.755	0.887	22.271	-0.162	-0.162	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.024	0.003	19.090	0.020	0.020	0.000	0.000	0.000	0.000
285	A	285	GLN	0	-0.011	-0.016	14.140	0.050	0.050	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.015	0.013	15.333	0.008	0.008	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.057	-0.043	9.658	0.064	0.064	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.023	-0.009	11.642	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.014	-0.023	8.489	0.096	0.096	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.045	-0.024	7.615	-0.132	-0.132	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.007	-0.019	8.502	-0.201	-0.201	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.037	-0.038	8.017	-0.090	-0.090	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.018	0.010	10.371	-0.072	-0.072	0.000	0.000	0.000	0.000
294	A	294	HIS	0	0.002	-0.024	13.206	0.032	0.032	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.012	0.017	13.357	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.034	-0.019	12.227	0.088	0.088	0.000	0.000	0.000	0.000
297	A	297	PHE	0	-0.029	-0.039	10.337	-0.035	-0.035	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.739	-0.843	8.804	0.356	0.356	0.000	0.000	0.000	0.000
299	A	299	PRO	0	0.015	-0.006	3.913	-0.364	0.088	0.112	-0.125	-0.440	0.000
300	A	300	GLU	-1	-0.750	-0.849	4.186	1.220	1.667	0.021	-0.134	-0.333	0.000
301	A	301	ASN	0	0.029	0.017	5.231	-0.494	-0.485	-0.001	-0.008	0.000	0.000
302	A	302	VAL	0	-0.008	0.006	5.792	-0.202	-0.202	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.761	-0.859	2.553	-2.161	0.590	3.372	-3.089	-3.034	-0.034
304	A	304	ALA	0	0.012	0.005	4.553	0.251	0.316	-0.001	-0.009	-0.055	0.000
305	A	305	LEU	0	0.017	0.010	7.331	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.003	-0.001	6.791	0.021	0.021	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.789	0.871	2.274	-10.097	-8.578	1.696	-1.456	-1.760	0.010
308	A	308	ALA	0	0.008	0.014	8.049	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.046	-0.030	11.272	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.754	-0.847	10.402	0.053	0.053	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.024	0.000	11.907	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	PHE	0	-0.020	-0.001	13.538	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.039	-0.011	15.434	-0.041	-0.041	0.000	0.000	0.000	0.000

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