FMO DATABASE

FMODB ID: 52VZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4987496.293867
FMO2-HF: Nuclear repulsion	4864018.254295
FMO2-HF: Total energy	-123478.039572
FMO2-MP2: Total energy	-123843.564533

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.
-10.235	-4.258	6.687	-5.675	-6.992	-0.036

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 : -0.046 / q_NPA : -0.034

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	0.054	0.013	3.533	-1.868	-0.267	-0.002	-0.844	-0.756	0.002
4	A	4	LEU	0	-0.053	-0.010	6.122	0.427	0.427	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.016	-0.036	9.673	-0.133	-0.133	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.003	0.001	12.345	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.968	-0.977	14.849	-0.291	-0.291	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.007	0.006	17.556	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.019	-0.009	20.226	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.002	-0.005	23.739	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.011	-0.003	25.725	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.031	-0.020	28.409	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.037	0.022	28.855	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.002	-0.001	30.976	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.035	-0.029	33.467	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.008	0.022	34.823	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.954	0.975	36.937	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.048	-0.018	36.031	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.765	-0.884	39.249	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-1.013	-1.001	42.450	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.815	0.913	42.110	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.034	-0.019	37.624	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.039	-0.036	37.691	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.017	-0.012	32.556	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.042	-0.043	27.386	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.017	-0.018	28.911	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.781	-0.859	24.064	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.018	0.021	25.766	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.008	0.011	21.678	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.011	0.007	21.746	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.041	0.031	22.274	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.012	-0.002	24.179	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.030	-0.015	26.851	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.058	-0.018	23.383	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.856	0.924	20.042	-0.170	-0.170	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.035	0.034	22.360	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.034	-0.020	19.113	0.017	0.017	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.009	0.022	22.332	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.093	-0.034	18.122	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.007	-0.001	21.843	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.014	0.014	21.464	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.006	-0.006	21.838	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.020	0.029	22.802	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.026	-0.001	25.313	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.034	-0.002	27.798	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.029	-0.011	24.893	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.040	0.006	25.832	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.055	-0.032	22.129	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.042	0.013	17.991	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.842	-0.932	19.816	-0.144	-0.144	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.923	0.944	13.225	0.354	0.354	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.023	0.000	15.202	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.865	0.934	17.139	0.139	0.139	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.852	0.917	12.451	0.479	0.479	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.036	0.028	10.627	-0.068	-0.068	0.000	0.000	0.000	0.000
56	A	56	HIS	1	0.869	0.931	12.584	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.744	-0.860	14.250	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.002	0.003	15.452	0.032	0.032	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.016	0.018	18.195	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.855	0.902	14.618	-0.180	-0.180	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.043	-0.025	15.828	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.856	0.948	20.382	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.009	-0.030	18.456	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.009	0.008	22.123	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.029	-0.026	20.562	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.012	-0.035	24.638	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.736	-0.829	26.637	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.040	0.020	26.307	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.865	0.931	30.227	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.003	0.022	33.217	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.033	-0.034	29.090	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.055	0.017	28.938	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.813	0.894	25.106	0.052	0.052	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.000	0.008	31.683	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.083	-0.015	33.688	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.050	0.006	37.301	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.010	-0.009	32.273	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.006	0.002	34.830	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.816	-0.905	36.028	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.032	0.004	36.332	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.083	-0.012	39.104	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.864	-0.933	40.541	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.030	-0.020	34.316	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.016	0.004	36.232	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.022	0.001	31.723	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	TRP	0	0.011	-0.032	33.794	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.858	-0.908	36.404	0.027	0.027	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.058	-0.041	30.502	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.021	-0.009	31.932	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.014	-0.002	33.084	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.741	-0.881	33.204	0.022	0.022	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.026	0.006	28.148	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.771	-0.890	31.405	0.061	0.061	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.861	0.938	34.005	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.037	0.006	29.388	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.823	0.921	30.421	-0.062	-0.062	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.001	-0.010	32.125	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.053	-0.018	34.771	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.117	-0.056	29.653	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.004	0.007	33.138	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.050	-0.003	28.440	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.882	-0.947	31.618	0.061	0.061	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.867	0.917	27.572	-0.117	-0.117	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.026	-0.025	25.172	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.049	-0.010	17.712	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.029	0.023	22.249	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.028	-0.005	13.951	0.024	0.024	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.041	0.022	19.201	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.034	-0.023	17.683	0.031	0.031	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.005	-0.012	18.644	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	111	TRP	0	0.016	0.054	20.443	0.012	0.012	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.037	0.021	22.110	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.082	-0.085	20.326	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.067	0.027	22.318	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.014	-0.007	25.833	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.006	-0.003	23.195	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.033	-0.011	23.952	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.055	0.033	26.642	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.033	-0.027	27.359	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.005	-0.003	26.592	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.003	-0.010	28.718	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.063	-0.029	31.436	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.035	-0.021	31.967	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.038	0.021	30.068	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.004	-0.014	29.703	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.019	0.002	30.367	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.003	0.010	24.713	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.124	-0.056	23.638	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.775	-0.908	19.749	0.205	0.205	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.005	0.003	20.643	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.018	-0.009	14.426	0.034	0.034	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.014	-0.001	17.212	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.957	0.966	13.255	-0.122	-0.122	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.017	0.004	15.571	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.024	-0.012	17.156	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.055	0.029	20.271	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.050	-0.056	23.527	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.042	-0.007	26.739	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.858	0.940	26.629	-0.131	-0.131	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.921	0.963	30.383	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.006	-0.011	26.670	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.776	-0.894	25.797	0.115	0.115	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.009	-0.002	27.480	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.858	-0.942	29.728	0.038	0.038	0.000	0.000	0.000	0.000
145	A	145	TRP	0	-0.055	-0.011	22.914	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.010	-0.013	22.832	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.035	0.015	26.818	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.022	0.042	29.999	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.997	-1.028	30.663	0.024	0.024	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.058	0.032	27.613	0.007	0.007	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.031	0.008	23.402	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.056	0.021	24.580	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.886	0.934	27.060	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.028	-0.012	20.285	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.005	0.018	17.983	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.004	-0.004	24.071	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.825	-0.929	24.216	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.026	0.000	24.261	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.014	-0.024	26.377	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.961	-0.970	28.616	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	161	HIS	0	-0.017	-0.017	27.917	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.068	-0.040	29.315	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.007	-0.011	31.268	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.034	-0.019	34.228	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.030	0.009	34.788	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.046	-0.009	36.439	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.031	0.028	38.959	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.036	-0.016	41.334	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.001	-0.007	42.324	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.816	-0.890	42.064	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.888	0.938	37.447	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.020	-0.001	38.271	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.809	-0.894	37.992	0.028	0.028	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.021	-0.023	33.672	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	MET	0	0.018	0.025	33.054	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.001	-0.004	35.609	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.006	-0.010	38.553	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.005	-0.007	33.493	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.022	0.006	37.197	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.873	0.920	38.733	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.844	0.912	39.253	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.010	-0.011	34.081	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.045	-0.028	38.544	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.025	0.010	41.717	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.908	-0.953	43.847	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.940	-0.980	45.187	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.914	-0.975	41.348	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.029	0.008	40.833	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.056	-0.021	40.302	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.931	0.979	38.799	0.015	0.015	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.019	0.004	35.540	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.011	-0.007	35.287	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.000	34.916	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.022	0.003	33.168	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.926	0.960	30.727	0.056	0.056	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.003	0.019	29.621	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	TRP	0	-0.046	-0.041	29.022	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.004	-0.007	26.926	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.035	0.016	25.159	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	TRP	0	-0.029	0.012	24.096	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	201	GLH	0	-0.029	-0.020	21.681	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.044	-0.024	20.710	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.004	-0.021	19.513	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.003	0.002	19.083	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.002	-0.015	16.657	0.032	0.032	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.042	-0.019	11.277	0.043	0.043	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.028	-0.013	10.014	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.050	-0.013	9.438	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.032	0.004	13.355	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.896	-0.946	14.485	-0.298	-0.298	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.942	-0.991	16.248	-0.162	-0.162	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.837	-0.912	18.301	-0.234	-0.234	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.099	-0.038	17.323	0.028	0.028	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.005	-0.002	19.438	0.023	0.023	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.070	0.034	22.167	0.017	0.017	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.026	-0.010	22.880	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	HIS	1	0.775	0.889	20.779	0.074	0.074	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.949	-0.968	25.025	-0.069	-0.069	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.861	-0.927	27.790	-0.072	-0.072	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.019	-0.025	29.558	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.012	0.006	31.911	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.012	0.009	24.504	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.019	-0.019	29.542	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.001	-0.021	30.438	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.005	0.002	31.407	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.008	0.018	23.786	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.068	0.036	29.459	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.837	0.922	31.348	0.014	0.014	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.024	-0.009	31.450	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.766	-0.870	26.096	0.020	0.020	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.023	-0.019	30.697	0.007	0.007	0.000	0.000	0.000	0.000
232	A	232	HIS	0	-0.012	0.006	33.472	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.015	-0.005	31.720	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.022	-0.006	27.335	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.022	-0.007	33.116	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.057	-0.029	36.387	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.007	0.003	34.522	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.013	-0.019	32.942	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.016	-0.001	33.648	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.002	0.014	30.338	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.923	-0.960	36.478	0.057	0.057	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.015	-0.024	36.535	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.855	-0.930	33.639	0.072	0.072	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.907	-0.957	32.362	0.090	0.090	0.000	0.000	0.000	0.000
245	A	245	GLN	0	0.044	0.039	32.948	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.005	0.009	27.534	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.013	-0.015	26.965	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.802	0.916	30.317	-0.072	-0.072	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.870	-0.951	33.005	0.085	0.085	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.003	-0.003	28.199	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.012	0.008	29.426	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.905	0.954	31.962	-0.084	-0.084	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.003	0.001	25.165	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.004	0.015	26.906	0.014	0.014	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.968	-0.991	27.037	0.165	0.165	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.036	-0.010	23.554	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.034	-0.019	20.524	0.015	0.015	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.087	0.011	18.835	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.053	-0.014	12.635	0.025	0.025	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.005	0.003	15.771	-0.037	-0.037	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.016	0.016	10.456	0.048	0.048	0.000	0.000	0.000	0.000
262	A	262	HIS	0	-0.035	-0.047	12.923	-0.054	-0.054	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.032	0.044	11.558	0.106	0.106	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.925	0.960	12.255	-0.424	-0.424	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.028	-0.020	13.246	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.788	-0.895	15.317	0.151	0.151	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.004	-0.008	16.484	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.021	0.023	19.238	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	269	CYS	0	-0.054	-0.020	19.716	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.061	0.033	19.342	0.031	0.031	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.009	0.000	16.075	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.011	-0.010	19.169	0.021	0.021	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.082	0.041	22.390	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.043	0.032	18.342	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	TRP	0	-0.084	-0.035	19.482	0.020	0.020	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.820	-0.923	21.789	0.156	0.156	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.006	0.005	21.223	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	HIS	0	-0.010	-0.016	20.140	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.874	0.948	22.194	-0.167	-0.167	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.003	0.003	25.474	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	TRP	0	-0.052	-0.010	20.797	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.006	-0.012	23.187	0.019	0.019	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.897	0.964	22.342	-0.195	-0.195	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.020	0.017	19.133	0.020	0.020	0.000	0.000	0.000	0.000
285	A	285	GLN	0	0.018	0.016	13.990	0.076	0.076	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.010	0.014	15.750	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.050	-0.046	9.595	0.065	0.065	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.037	-0.014	12.032	-0.029	-0.029	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.009	-0.015	8.035	0.181	0.181	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.048	-0.034	7.467	-0.248	-0.248	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.003	-0.008	7.988	-0.201	-0.201	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.029	-0.018	7.354	-0.091	-0.091	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.006	-0.007	9.780	-0.026	-0.026	0.000	0.000	0.000	0.000
294	A	294	HIS	0	-0.034	0.006	12.956	0.046	0.046	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.003	0.004	13.152	0.041	0.041	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.004	-0.003	12.007	0.073	0.073	0.000	0.000	0.000	0.000
297	A	297	PHE	0	-0.059	-0.052	10.394	0.022	0.022	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.697	-0.816	8.138	-0.106	-0.106	0.000	0.000	0.000	0.000
299	A	299	PRO	0	0.013	-0.006	2.982	-0.343	0.184	0.106	-0.116	-0.518	0.000
300	A	300	GLU	-1	-0.753	-0.885	3.620	2.458	3.710	0.459	-0.476	-1.235	-0.002
301	A	301	ASN	0	-0.006	-0.001	4.509	-0.554	-0.577	0.005	0.089	-0.071	0.000
302	A	302	VAL	0	-0.028	-0.016	5.935	-0.163	-0.163	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.799	-0.877	2.200	-2.487	-0.992	5.965	-3.843	-3.618	-0.038
304	A	304	ALA	0	0.031	0.009	4.755	-0.026	0.049	-0.001	-0.008	-0.066	0.000
305	A	305	LEU	0	-0.005	0.000	7.474	-0.083	-0.083	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.002	0.005	6.930	0.020	0.020	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.827	0.895	2.616	-6.764	-5.714	0.155	-0.477	-0.728	0.002
308	A	308	ALA	0	0.025	0.029	8.240	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.015	-0.010	11.534	-0.036	-0.036	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.805	-0.892	10.066	0.278	0.278	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.045	-0.011	12.248	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	PHE	0	-0.011	0.002	13.802	-0.025	-0.025	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.058	-0.011	15.789	-0.034	-0.034	0.000	0.000	0.000	0.000

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