FMO DATABASE

FMODB ID: 6Y73Z

Calculation Name: 3EZO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EZO

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JQ66

Base Structure: X-ray

Registration Date: 2023-09-22

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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4089850.678233
FMO2-HF: Nuclear repulsion	3978624.252023
FMO2-HF: Total energy	-111226.42621
FMO2-MP2: Total energy	-111550.68984

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:0:MET)

Summations of interaction energy for fragment #1(A:0: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.
-11.651	-2.991	5.022	-4.681	-9.001	-0.034

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.023

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	2	PHE	0	0.036	0.018	2.405	-5.265	-1.945	1.886	-2.224	-2.983	-0.013
4	A	3	ALA	0	0.011	0.017	4.791	0.655	0.738	-0.001	-0.009	-0.073	0.000
5	A	4	PHE	0	0.022	0.005	8.384	-0.096	-0.096	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.028	-0.008	11.702	0.125	0.125	0.000	0.000	0.000	0.000
7	A	6	PHE	0	0.021	-0.002	14.565	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	7	PRO	0	0.018	0.010	18.071	0.035	0.035	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.051	0.020	20.933	0.012	0.012	0.000	0.000	0.000	0.000
10	A	9	GLN	0	0.002	-0.007	24.542	0.001	0.001	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.038	-0.013	27.313	0.001	0.001	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.045	-0.029	23.840	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	12	GLN	0	0.064	0.009	25.925	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	13	SER	0	-0.041	-0.046	28.191	0.004	0.004	0.000	0.000	0.000	0.000
15	A	14	VAL	0	0.033	0.013	30.639	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.023	0.019	31.861	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	16	MET	0	-0.110	-0.012	26.676	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.042	0.011	24.797	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	18	ASN	0	0.017	0.005	27.450	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.009	-0.001	25.616	0.006	0.006	0.000	0.000	0.000	0.000
21	A	20	PHE	0	0.031	-0.003	19.899	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.017	0.011	26.172	0.002	0.002	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.858	-0.909	28.875	-0.139	-0.139	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.035	-0.010	23.057	0.000	0.000	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.019	0.010	26.290	0.001	0.001	0.000	0.000	0.000	0.000
26	A	25	VAL	0	0.091	0.044	22.479	0.004	0.004	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.046	0.003	24.242	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.838	0.902	26.665	0.150	0.150	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.838	-0.920	28.020	-0.159	-0.159	0.000	0.000	0.000	0.000
30	A	29	THR	0	-0.064	-0.053	25.492	0.004	0.004	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.018	-0.007	28.506	0.005	0.005	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.883	-0.921	31.041	-0.119	-0.119	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.821	-0.904	29.186	-0.148	-0.148	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.000	-0.016	30.346	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.020	-0.036	32.312	0.008	0.008	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.880	-0.917	35.634	-0.087	-0.087	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.033	-0.013	33.925	0.006	0.006	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.099	-0.057	32.860	0.005	0.005	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.010	0.018	37.239	0.004	0.004	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.040	-0.023	37.143	0.007	0.007	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.789	-0.883	37.162	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	41	ILE	0	0.025	0.002	31.718	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.036	0.024	33.029	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.850	0.912	34.096	0.102	0.102	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.008	0.022	34.928	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.024	-0.017	29.075	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.034	-0.014	32.807	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.886	-0.962	34.098	-0.115	-0.115	0.000	0.000	0.000	0.000
49	A	48	GLY	0	-0.061	-0.008	36.858	0.003	0.003	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.024	0.004	37.607	0.003	0.003	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.008	-0.023	36.494	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.921	-0.964	36.896	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.839	-0.931	38.921	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.031	-0.001	31.923	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.018	0.001	33.958	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.004	0.034	35.605	0.003	0.003	0.000	0.000	0.000	0.000
57	A	56	THR	0	-0.002	-0.006	34.495	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.001	-0.017	33.977	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	58	ASN	0	0.001	0.008	35.164	0.000	0.000	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.028	-0.039	30.088	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	60	GLN	0	0.010	0.006	29.337	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.031	0.012	28.614	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.036	0.041	29.171	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	63	MET	0	-0.030	-0.006	23.913	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.031	-0.002	24.201	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	65	THR	0	-0.003	-0.027	24.444	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.014	0.006	24.983	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.002	0.002	20.383	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	68	TYR	0	0.022	0.001	20.034	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.030	0.018	21.609	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	70	CYS	0	-0.044	-0.009	18.821	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	71	TYR	0	0.022	-0.002	14.211	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.836	0.884	17.999	0.178	0.178	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.035	0.016	20.086	0.002	0.002	0.000	0.000	0.000	0.000
75	A	74	TRP	0	-0.035	-0.027	9.670	0.038	0.038	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.013	-0.009	15.755	0.003	0.003	0.000	0.000	0.000	0.000
77	A	76	GLN	0	-0.041	-0.021	16.815	0.028	0.028	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.017	-0.001	16.555	0.039	0.039	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.018	-0.005	15.150	0.002	0.002	0.000	0.000	0.000	0.000
80	A	79	GLY	0	-0.001	-0.002	11.838	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.011	-0.008	8.449	0.078	0.078	0.000	0.000	0.000	0.000
82	A	81	GLN	0	0.013	0.002	10.573	0.012	0.012	0.000	0.000	0.000	0.000
83	A	82	PRO	0	-0.006	0.011	8.877	-0.184	-0.184	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.063	-0.050	7.117	0.412	0.412	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.016	-0.013	9.005	0.219	0.219	0.000	0.000	0.000	0.000
86	A	85	VAL	0	-0.021	-0.007	10.864	-0.162	-0.162	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.050	0.025	13.569	0.082	0.082	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.035	-0.002	16.262	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	88	HIS	0	-0.023	0.011	18.778	0.032	0.032	0.000	0.000	0.000	0.000
90	A	89	SER	0	0.015	-0.006	21.533	0.000	0.000	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.011	0.003	24.631	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.057	0.026	21.189	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.794	-0.876	20.561	-0.132	-0.132	0.000	0.000	0.000	0.000
94	A	93	TYR	0	0.003	-0.003	21.712	0.004	0.004	0.000	0.000	0.000	0.000
95	A	94	THR	0	0.029	0.005	20.334	0.011	0.011	0.000	0.000	0.000	0.000
96	A	95	ALA	0	-0.006	0.008	17.535	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.016	0.003	18.756	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.021	0.001	21.370	0.005	0.005	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.012	0.003	17.023	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.016	0.001	17.676	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.052	-0.024	18.605	0.019	0.019	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.001	0.016	22.193	0.019	0.019	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.027	0.003	23.978	0.017	0.017	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.045	0.036	25.285	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	104	PHE	0	0.030	0.002	25.633	0.003	0.003	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.863	0.917	27.324	0.104	0.104	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.874	-0.927	30.384	-0.088	-0.088	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.026	-0.033	27.283	0.005	0.005	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.008	0.015	29.262	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	PRO	0	-0.005	0.002	31.110	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	LEU	0	0.006	0.022	29.274	0.004	0.004	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.003	-0.006	27.772	0.004	0.004	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.901	0.962	31.198	0.093	0.093	0.000	0.000	0.000	0.000
114	A	113	PHE	0	-0.009	-0.007	34.584	0.005	0.005	0.000	0.000	0.000	0.000
115	A	114	ARG	1	0.848	0.910	27.913	0.123	0.123	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.008	0.011	33.568	0.004	0.004	0.000	0.000	0.000	0.000
117	A	116	GLN	0	0.027	0.024	34.798	0.007	0.007	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.013	-0.009	36.313	0.004	0.004	0.000	0.000	0.000	0.000
119	A	118	MET	0	-0.021	-0.026	31.280	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.036	-0.015	36.581	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.009	-0.021	38.960	0.003	0.003	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.051	-0.013	39.001	0.004	0.004	0.000	0.000	0.000	0.000
123	A	122	VAL	0	0.012	0.004	41.145	0.004	0.004	0.000	0.000	0.000	0.000
124	A	123	PRO	0	0.004	-0.002	43.748	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	VAL	0	0.046	0.011	45.050	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.009	0.009	44.600	0.002	0.002	0.000	0.000	0.000	0.000
127	A	126	VAL	0	0.009	0.008	44.443	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.072	0.012	41.529	0.002	0.002	0.000	0.000	0.000	0.000
129	A	128	GLY	0	-0.053	-0.008	38.664	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	MET	0	0.010	0.019	30.918	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.033	0.015	34.653	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.006	0.008	31.095	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.014	0.002	31.517	0.004	0.004	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.036	-0.025	28.896	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	134	GLY	0	-0.070	-0.060	29.629	0.005	0.005	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.014	0.028	30.907	0.004	0.004	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.830	-0.891	27.831	-0.067	-0.067	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.824	-0.927	25.696	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.833	-0.899	28.537	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	139	THR	0	-0.038	-0.039	31.365	0.005	0.005	0.000	0.000	0.000	0.000
141	A	140	VAL	0	-0.032	-0.025	31.241	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.835	0.895	26.755	0.054	0.054	0.000	0.000	0.000	0.000
143	A	142	ALA	0	-0.002	0.003	34.223	0.003	0.003	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.014	-0.005	36.211	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	CYS	0	-0.051	-0.022	35.499	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.006	0.011	38.236	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.842	-0.916	40.275	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.003	0.001	41.164	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	SER	0	0.009	-0.005	40.895	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.058	-0.011	43.514	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.076	-0.048	45.711	0.001	0.001	0.000	0.000	0.000	0.000
152	A	151	GLY	0	0.008	0.003	45.895	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.014	0.008	40.375	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	VAL	0	-0.017	-0.008	37.796	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.785	-0.840	34.736	-0.047	-0.047	0.000	0.000	0.000	0.000
156	A	155	ALA	0	0.048	0.001	31.260	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	156	VAL	0	-0.029	-0.006	30.253	0.003	0.003	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.037	-0.029	25.955	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	158	PHE	0	0.066	0.043	24.417	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	159	ASN	0	0.006	0.012	22.482	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.060	0.007	20.843	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	161	PRO	0	0.069	0.042	20.132	0.018	0.018	0.000	0.000	0.000	0.000
163	A	162	ALA	0	-0.012	0.006	23.219	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	163	GLN	0	0.002	-0.002	24.073	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.025	0.021	25.708	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.033	-0.013	28.246	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.018	0.015	30.255	0.003	0.003	0.000	0.000	0.000	0.000
168	A	167	ALA	0	0.016	-0.004	33.370	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.035	0.017	35.685	0.004	0.004	0.000	0.000	0.000	0.000
170	A	169	THR	0	0.000	-0.014	39.270	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.818	0.918	41.623	0.064	0.064	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.107	0.053	43.713	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.066	0.051	42.894	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.016	-0.014	37.343	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.921	-0.964	40.594	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.848	0.922	43.061	0.042	0.042	0.000	0.000	0.000	0.000
177	A	176	ALA	0	0.033	0.008	38.498	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	CYS	0	-0.081	-0.052	38.785	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.900	-0.927	39.891	-0.047	-0.047	0.000	0.000	0.000	0.000
180	A	179	ILE	0	0.040	0.020	39.983	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	ALA	0	-0.008	-0.009	36.737	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.800	0.883	38.267	0.065	0.065	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.851	-0.929	40.485	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	183	LYS	1	0.790	0.894	38.579	0.043	0.043	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.020	0.024	37.007	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.062	-0.027	34.553	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.950	0.970	28.884	0.114	0.114	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.910	0.951	32.752	0.111	0.111	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.074	0.047	34.422	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.031	-0.008	35.918	0.005	0.005	0.000	0.000	0.000	0.000
191	A	190	PRO	0	0.071	0.027	36.157	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.022	0.002	31.931	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	192	PRO	0	-0.010	-0.005	35.392	0.005	0.005	0.000	0.000	0.000	0.000
194	A	193	VAL	0	-0.022	-0.009	34.124	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	194	SER	0	-0.008	-0.007	37.466	0.004	0.004	0.000	0.000	0.000	0.000
196	A	195	ALA	0	0.033	0.018	38.144	0.005	0.005	0.000	0.000	0.000	0.000
197	A	196	PRO	0	-0.020	0.010	37.164	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	197	PHE	0	0.034	-0.008	32.574	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	HIS	0	0.030	0.022	28.183	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	199	SER	0	-0.012	0.006	32.060	0.004	0.004	0.000	0.000	0.000	0.000
201	A	200	SER	0	-0.014	-0.054	35.091	0.000	0.000	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.031	-0.022	37.339	0.002	0.002	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.041	-0.007	34.596	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	LYS	1	0.925	0.941	37.593	0.034	0.034	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.011	-0.004	38.584	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.019	-0.002	36.025	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	SER	0	0.008	-0.010	33.798	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.821	-0.886	35.897	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.883	0.960	39.087	0.059	0.059	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.027	-0.015	32.310	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.869	0.925	35.437	0.037	0.037	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.947	-0.970	36.672	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	212	TYR	0	-0.006	0.003	34.129	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	LEU	0	0.005	-0.018	30.782	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.023	0.004	34.417	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	GLY	0	-0.011	-0.006	36.833	0.002	0.002	0.000	0.000	0.000	0.000
217	A	216	VAL	0	-0.023	0.002	31.064	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.793	-0.877	32.196	-0.057	-0.057	0.000	0.000	0.000	0.000
219	A	218	VAL	0	-0.037	-0.017	27.090	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.773	0.869	25.705	0.075	0.075	0.000	0.000	0.000	0.000
221	A	220	ALA	0	0.049	0.018	23.640	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	221	PRO	0	-0.057	-0.006	19.080	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.817	0.907	16.984	0.276	0.276	0.000	0.000	0.000	0.000
224	A	223	ILE	0	-0.015	-0.010	12.892	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	224	SER	0	0.021	0.017	13.329	0.016	0.016	0.000	0.000	0.000	0.000
226	A	225	VAL	0	0.043	0.007	14.656	-0.058	-0.058	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.027	0.000	15.055	0.034	0.034	0.000	0.000	0.000	0.000
228	A	227	ASN	0	-0.026	-0.023	17.603	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	228	ASN	0	-0.020	-0.065	20.913	0.001	0.001	0.000	0.000	0.000	0.000
230	A	229	ILE	0	-0.010	0.015	22.424	0.003	0.003	0.000	0.000	0.000	0.000
231	A	230	ASP	-1	-0.756	-0.848	24.182	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.036	-0.010	18.675	0.012	0.012	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.004	0.011	19.947	0.026	0.026	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.001	-0.002	15.943	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	234	VAL	0	-0.020	-0.009	19.401	0.017	0.017	0.000	0.000	0.000	0.000
236	A	235	SER	0	0.005	-0.015	21.575	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	236	ASP	-1	-0.778	-0.884	23.356	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	237	PRO	0	0.024	0.001	27.147	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	238	ALA	0	-0.016	-0.002	28.597	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	239	ALA	0	0.026	0.001	27.226	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	240	ILE	0	-0.021	-0.001	23.715	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	241	LYS	1	0.829	0.912	26.656	0.045	0.045	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.841	-0.909	30.057	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.012	0.012	25.641	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.030	-0.018	25.172	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	245	VAL	0	-0.026	-0.006	28.381	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.754	0.822	27.911	0.030	0.030	0.000	0.000	0.000	0.000
248	A	247	GLN	0	-0.039	-0.028	24.218	0.000	0.000	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.004	0.000	28.756	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	249	ALA	0	-0.046	-0.022	31.572	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	250	GLY	0	0.048	0.027	31.176	0.007	0.007	0.000	0.000	0.000	0.000
252	A	251	PRO	0	-0.034	-0.012	27.887	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	252	VAL	0	-0.011	-0.004	23.118	0.002	0.002	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.759	0.842	22.868	0.024	0.024	0.000	0.000	0.000	0.000
255	A	254	TRP	0	0.027	0.012	16.025	0.011	0.011	0.000	0.000	0.000	0.000
256	A	255	VAL	0	0.027	0.010	18.219	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.775	-0.859	17.614	-0.034	-0.034	0.000	0.000	0.000	0.000
258	A	257	CYS	0	-0.049	-0.008	17.020	0.028	0.028	0.000	0.000	0.000	0.000
259	A	258	VAL	0	0.012	0.006	12.605	0.014	0.014	0.000	0.000	0.000	0.000
260	A	259	GLN	0	0.018	-0.002	12.699	0.041	0.041	0.000	0.000	0.000	0.000
261	A	260	HIS	0	-0.030	-0.012	13.350	0.037	0.037	0.000	0.000	0.000	0.000
262	A	261	ILE	0	0.004	-0.006	8.878	0.090	0.090	0.000	0.000	0.000	0.000
263	A	262	ALA	0	0.029	0.014	8.771	0.216	0.216	0.000	0.000	0.000	0.000
264	A	263	ARG	1	0.877	0.928	8.830	0.100	0.100	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.909	-0.931	8.959	0.535	0.535	0.000	0.000	0.000	0.000
266	A	265	GLY	0	-0.008	0.013	6.066	0.202	0.202	0.000	0.000	0.000	0.000
267	A	266	VAL	0	-0.073	-0.035	4.102	1.704	2.698	0.115	-0.350	-0.758	-0.002
268	A	267	THR	0	0.034	-0.007	2.576	-5.475	-3.287	2.557	-1.444	-3.301	-0.012
269	A	268	HIS	0	0.015	0.041	3.159	-3.451	-1.438	0.467	-0.651	-1.829	-0.007
270	A	269	VAL	0	0.020	0.001	4.911	0.268	0.295	-0.001	-0.001	-0.024	0.000
271	A	270	ILE	0	0.021	0.012	7.929	0.075	0.075	0.000	0.000	0.000	0.000
272	A	271	GLU	-1	-0.795	-0.892	10.873	-0.298	-0.298	0.000	0.000	0.000	0.000
273	A	272	CYS	0	-0.043	-0.009	14.623	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	273	GLY	0	0.065	0.008	16.399	0.052	0.052	0.000	0.000	0.000	0.000
275	A	274	PRO	0	-0.008	0.007	19.959	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	275	GLY	0	0.043	0.012	22.531	0.003	0.003	0.000	0.000	0.000	0.000
277	A	276	LYS	1	0.800	0.915	19.273	0.337	0.337	0.000	0.000	0.000	0.000
278	A	277	VAL	0	0.041	0.036	19.861	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	278	LEU	0	-0.022	-0.021	16.753	0.011	0.011	0.000	0.000	0.000	0.000
280	A	279	ALA	0	0.042	0.035	14.898	-0.023	-0.023	0.000	0.000	0.000	0.000
281	A	280	GLY	0	-0.034	-0.006	15.933	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	281	LEU	0	-0.041	-0.035	18.393	0.007	0.007	0.000	0.000	0.000	0.000
283	A	282	THR	0	0.003	-0.020	11.655	0.021	0.021	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.918	0.951	14.578	0.513	0.513	0.000	0.000	0.000	0.000
285	A	284	ARG	1	0.785	0.899	15.715	0.221	0.221	0.000	0.000	0.000	0.000
286	A	285	ILE	0	-0.058	-0.019	15.595	0.034	0.034	0.000	0.000	0.000	0.000
287	A	286	ASP	-1	-0.812	-0.909	11.216	-0.252	-0.252	0.000	0.000	0.000	0.000
288	A	287	GLY	0	-0.006	0.009	12.838	-0.066	-0.066	0.000	0.000	0.000	0.000
289	A	288	ASN	0	-0.106	-0.068	8.761	-0.068	-0.068	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.057	-0.009	7.987	-0.230	-0.230	0.000	0.000	0.000	0.000
291	A	290	VAL	0	0.004	-0.002	5.886	0.155	0.155	0.000	0.000	0.000	0.000
292	A	291	GLY	0	-0.023	-0.005	7.908	-0.180	-0.180	0.000	0.000	0.000	0.000
293	A	292	ALA	0	-0.003	-0.005	10.424	0.054	0.054	0.000	0.000	0.000	0.000
294	A	293	SER	0	-0.061	-0.057	11.910	0.090	0.090	0.000	0.000	0.000	0.000
295	A	294	VAL	0	0.023	0.019	14.060	-0.020	-0.020	0.000	0.000	0.000	0.000
296	A	295	PHE	0	0.020	-0.012	16.705	0.031	0.031	0.000	0.000	0.000	0.000
297	A	296	ASP	-1	-0.852	-0.896	20.125	-0.310	-0.310	0.000	0.000	0.000	0.000
298	A	297	PRO	0	0.050	0.013	19.767	-0.042	-0.042	0.000	0.000	0.000	0.000
299	A	298	ALA	0	0.051	0.041	18.872	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	299	SER	0	-0.026	-0.047	16.863	-0.042	-0.042	0.000	0.000	0.000	0.000
301	A	300	LEU	0	-0.023	-0.008	15.051	-0.093	-0.093	0.000	0.000	0.000	0.000
302	A	301	ASP	-1	-0.874	-0.937	14.185	-0.477	-0.477	0.000	0.000	0.000	0.000
303	A	302	GLU	-1	-0.840	-0.914	13.523	-0.570	-0.570	0.000	0.000	0.000	0.000
304	A	303	ALA	0	-0.036	-0.019	10.916	-0.142	-0.142	0.000	0.000	0.000	0.000
305	A	304	LEU	0	-0.050	-0.017	9.507	-0.277	-0.277	0.000	0.000	0.000	0.000
306	A	305	LYS	1	0.743	0.876	9.240	0.418	0.418	0.000	0.000	0.000	0.000
307	A	306	LEU	0	-0.051	-0.022	4.686	-0.215	-0.180	-0.001	-0.002	-0.033	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)