FMO DATABASE

FMODB ID: MN6RZ

Calculation Name: 2AZK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AZK

Chain ID: A

ChEMBL ID:

UniProt ID: Q97W92

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	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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4041009.790718
FMO2-HF: Nuclear repulsion	3931680.208987
FMO2-HF: Total energy	-109329.581731
FMO2-MP2: Total energy	-109655.014016

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.
-13.224	-3.641	11.455	-7.785	-13.255	-0.051

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 : -0.025 / q_NPA : -0.008

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	ILE	0	-0.037	0.009	2.337	-2.108	1.317	0.963	-1.695	-2.693	0.010
4	A	4	ILE	0	0.018	0.002	2.311	0.559	1.502	1.808	-0.918	-1.833	0.005
5	A	5	GLU	-1	-0.922	-0.963	4.641	-2.743	-2.455	-0.001	-0.045	-0.242	0.000
6	A	6	PHE	0	0.007	-0.003	6.796	0.861	0.861	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.039	-0.023	7.961	0.542	0.542	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.001	-0.002	7.776	0.361	0.361	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.921	-0.948	10.998	-0.914	-0.914	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.000	0.005	12.534	0.205	0.205	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.895	0.940	13.511	0.669	0.669	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.028	0.019	15.048	0.104	0.104	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.117	-0.082	16.548	0.090	0.090	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.007	-0.019	16.634	0.068	0.068	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.864	-0.943	19.060	-0.385	-0.385	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.980	0.994	18.752	0.573	0.573	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.061	-0.014	21.303	0.032	0.032	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.017	-0.004	22.651	0.029	0.029	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.953	-0.959	25.578	-0.261	-0.261	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.028	-0.030	25.159	0.021	0.021	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.003	0.005	28.597	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.013	-0.009	28.984	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.034	-0.028	30.935	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.056	-0.011	32.924	0.014	0.014	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.017	-0.001	33.811	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.874	0.953	36.854	0.106	0.106	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.880	-0.938	38.896	-0.106	-0.106	0.000	0.000	0.000	0.000
28	A	28	TRP	0	-0.048	-0.020	38.923	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.893	-0.963	40.432	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	-0.008	37.187	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.020	0.011	33.825	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.894	-0.923	33.729	-0.122	-0.122	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.033	0.012	33.684	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.001	-0.020	31.645	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.025	-0.004	29.540	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.037	-0.036	28.579	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.015	0.009	28.313	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.010	0.004	25.743	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.918	0.999	22.677	0.254	0.254	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.851	-0.934	21.502	-0.203	-0.203	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.045	-0.003	20.095	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	LYN	0	0.061	0.031	13.254	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.779	0.881	14.857	0.254	0.254	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.099	0.031	10.115	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.937	0.979	13.896	0.120	0.120	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.058	0.033	16.649	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.044	-0.015	11.807	-0.088	-0.088	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.054	0.026	10.807	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.054	-0.021	13.100	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.014	-0.024	14.288	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.034	-0.002	6.991	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.038	-0.005	12.057	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.027	0.001	13.995	0.056	0.056	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.014	0.005	12.169	0.041	0.041	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.040	-0.012	10.784	0.029	0.029	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.018	-0.007	12.417	0.072	0.072	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.085	-0.041	15.761	0.058	0.058	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.007	0.008	17.358	0.032	0.032	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.875	-0.926	17.699	-0.480	-0.480	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.010	-0.003	15.401	0.033	0.033	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.928	0.961	18.207	0.483	0.483	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.867	-0.934	21.609	-0.326	-0.326	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.008	0.007	18.503	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.026	-0.023	18.672	0.026	0.026	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.050	0.037	21.894	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.047	0.031	23.012	0.023	0.023	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.000	-0.013	18.954	0.013	0.013	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.005	0.010	20.570	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.014	0.002	23.502	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.024	0.011	19.927	0.021	0.021	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.820	-0.919	18.399	-0.342	-0.342	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.015	0.004	22.495	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.006	0.003	25.598	0.017	0.017	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.010	-0.015	20.675	0.030	0.030	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.048	-0.013	23.780	0.016	0.016	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.005	0.007	25.326	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.054	-0.046	25.875	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.024	0.011	22.364	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.009	0.004	26.906	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.082	-0.044	30.023	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.851	-0.927	27.487	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.825	-0.918	29.088	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.110	-0.052	31.535	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.097	-0.059	33.369	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.872	-0.925	30.802	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.113	-0.038	33.814	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.795	-0.880	29.854	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.064	-0.090	32.515	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.041	-0.051	27.605	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.936	1.016	22.908	0.079	0.079	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.828	0.898	21.923	0.179	0.179	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.030	0.032	24.168	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.848	-0.929	25.242	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.873	0.960	28.476	0.098	0.098	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.057	0.056	30.565	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.025	0.001	31.381	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.033	-0.010	33.111	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.061	0.003	34.240	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.032	-0.007	34.683	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.088	-0.071	35.012	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.007	-0.005	38.839	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.099	0.022	38.546	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.914	0.963	39.385	0.044	0.044	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.962	0.991	39.054	0.068	0.068	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.081	0.061	33.755	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.060	0.038	35.560	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.050	-0.044	37.068	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.052	0.023	33.717	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.081	0.043	33.134	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.082	-0.045	34.322	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.013	-0.001	34.962	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.007	-0.020	30.245	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.073	0.042	31.101	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.027	-0.002	32.529	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.019	-0.003	31.768	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.025	0.001	28.609	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.005	-0.007	29.869	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.912	0.965	31.926	0.119	0.119	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.031	0.014	27.726	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.019	0.026	26.735	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.025	-0.016	28.839	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.055	-0.028	31.042	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.053	-0.037	27.549	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.089	-0.057	22.952	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.008	0.016	29.016	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.865	-0.960	32.001	-0.116	-0.116	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.840	-0.880	30.821	-0.110	-0.110	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.051	0.016	28.133	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.009	0.009	29.750	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.014	0.000	31.965	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.011	0.002	27.663	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.008	-0.018	28.502	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.034	-0.023	29.566	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.950	-0.963	31.293	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.034	-0.022	25.515	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.911	-0.955	29.435	-0.097	-0.097	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.964	0.984	31.022	0.044	0.044	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.892	-0.941	30.051	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.007	-0.007	28.254	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.093	-0.049	30.149	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.031	-0.006	33.608	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.002	-0.023	30.650	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.042	0.021	31.508	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.010	0.014	32.314	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.885	0.926	33.413	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.883	-0.953	29.533	0.019	0.019	0.000	0.000	0.000	0.000
147	A	147	MET	0	-0.003	0.025	32.254	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.040	-0.027	35.168	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.994	-0.976	37.263	0.027	0.027	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.045	-0.002	33.446	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.009	-0.045	35.158	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.922	-0.950	32.215	0.054	0.054	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.014	-0.066	25.290	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.026	0.013	25.763	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.889	0.942	27.651	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.032	-0.021	29.943	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.036	0.021	23.708	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.870	-0.922	24.928	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.066	-0.023	25.998	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.957	1.039	25.898	0.011	0.011	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.056	-0.050	21.175	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.002	-0.007	21.890	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.001	-0.040	22.622	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.027	0.020	21.981	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.032	-0.012	15.514	-0.037	-0.037	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.916	0.962	19.694	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.009	0.020	21.960	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.037	-0.005	17.884	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.033	0.009	16.290	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.017	0.038	18.668	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.008	-0.007	21.448	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.044	-0.054	17.546	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.025	0.007	19.624	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.107	-0.090	21.485	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.021	0.017	20.834	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.018	-0.006	18.925	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.932	0.979	20.772	0.280	0.280	0.000	0.000	0.000	0.000
178	A	178	HIS	1	0.872	0.915	20.334	0.297	0.297	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.003	0.008	23.001	0.012	0.012	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.009	0.005	24.073	0.020	0.020	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.022	-0.011	19.413	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.942	0.982	21.811	0.113	0.113	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.037	0.011	23.319	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.017	-0.004	19.882	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	185	MET	0	0.021	0.011	15.709	0.021	0.021	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.023	-0.002	19.902	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.899	-0.951	20.949	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.022	-0.001	14.947	0.025	0.025	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.020	0.017	17.545	0.024	0.024	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.956	0.989	19.122	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.026	-0.019	17.537	0.017	0.017	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.012	-0.002	12.835	0.031	0.031	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.023	0.004	16.646	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.002	-0.002	19.411	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.048	-0.024	14.857	0.020	0.020	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.012	-0.021	14.659	0.019	0.019	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.099	0.066	17.335	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.020	-0.004	19.602	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.064	-0.037	15.974	0.024	0.024	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.898	-0.958	19.116	0.046	0.046	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.730	-0.822	20.181	0.076	0.076	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.107	-0.062	19.963	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.012	-0.015	18.230	0.013	0.013	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.785	-0.885	21.622	0.051	0.051	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.102	-0.100	24.934	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.838	0.922	22.105	-0.275	-0.275	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.063	-0.017	21.887	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.944	1.006	25.236	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.946	0.975	28.198	-0.044	-0.044	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.024	-0.002	31.719	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-1.024	-1.024	32.906	0.044	0.044	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.937	-0.957	31.851	0.024	0.024	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.062	-0.017	28.268	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.925	-0.968	30.409	0.019	0.019	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.112	0.066	29.956	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.061	-0.048	28.340	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.103	0.056	27.262	0.013	0.013	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.972	1.018	28.744	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.073	-0.007	31.476	0.009	0.009	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	0.004	26.009	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.043	0.019	30.424	0.010	0.010	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.871	0.923	32.900	-0.077	-0.077	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.030	0.037	29.977	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.001	-0.001	28.759	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.913	0.958	31.204	-0.092	-0.092	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.976	-0.989	34.190	0.120	0.120	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.023	-0.002	31.403	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.945	0.973	29.957	-0.150	-0.150	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.020	0.019	25.735	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.925	-0.954	21.722	0.387	0.387	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.944	-0.975	23.829	0.247	0.247	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.051	0.025	24.991	0.013	0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.040	0.043	20.727	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.949	0.972	15.986	-0.595	-0.595	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.065	-0.058	20.499	0.019	0.019	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.031	0.014	21.647	0.009	0.009	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.004	-0.015	12.239	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.002	-0.002	16.946	0.047	0.047	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.857	-0.911	18.711	0.177	0.177	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.030	-0.042	19.131	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.840	0.938	10.313	-0.910	-0.910	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.006	-0.007	15.203	0.027	0.027	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.890	0.952	17.360	-0.179	-0.179	0.000	0.000	0.000	0.000
244	A	244	TYR	0	-0.045	-0.049	10.114	-0.089	-0.089	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.848	-0.938	11.795	0.643	0.643	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.967	-0.960	13.759	0.131	0.131	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.025	0.014	16.748	-0.042	-0.042	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.023	-0.024	10.933	-0.056	-0.056	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.097	-0.063	14.068	-0.052	-0.052	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.030	-0.009	15.620	-0.027	-0.027	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.017	-0.011	15.582	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	0.000	15.310	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.023	0.011	11.602	-0.043	-0.043	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.010	-0.019	12.480	-0.033	-0.033	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.016	-0.015	10.580	-0.096	-0.096	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.917	0.961	8.718	1.000	1.000	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.076	0.039	6.352	-0.309	-0.309	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.078	0.050	6.589	0.039	0.039	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.097	-0.072	4.014	0.301	0.483	0.000	-0.042	-0.141	0.000
260	A	260	GLU	-1	-0.805	-0.916	2.439	-11.913	-8.053	8.359	-4.792	-7.428	-0.069
261	A	261	ILE	0	0.037	0.017	3.664	0.787	0.908	0.009	0.059	-0.189	0.000
262	A	262	ARG	1	0.967	0.998	6.240	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.050	0.028	3.222	-2.670	-1.929	0.318	-0.349	-0.711	0.003
264	A	264	LEU	0	0.029	0.036	6.391	-0.138	-0.115	-0.001	-0.003	-0.018	0.000
265	A	265	PRO	0	-0.006	0.004	8.527	-0.103	-0.103	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.926	-0.968	6.848	3.074	3.074	0.000	0.000	0.000	0.000
267	A	267	PHE	0	-0.049	-0.032	5.045	-0.144	-0.144	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.032	-0.027	7.348	-0.182	-0.182	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.016	0.020	10.584	-0.071	-0.071	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.034	-0.001	8.812	-0.223	-0.223	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.058	-0.023	10.148	-0.086	-0.086	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.005	-0.002	11.029	-0.070	-0.070	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.015	-0.014	14.070	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.855	0.936	11.527	0.199	0.199	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.961	-0.959	14.569	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.067	-0.036	17.459	0.003	0.003	0.000	0.000	0.000	0.000

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