FMO DATABASE

FMODB ID: K2GV3

Calculation Name: 2D0I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D0I

Chain ID: A

ChEMBL ID:

UniProt ID: O58256

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5217010.134901
FMO2-HF: Nuclear repulsion	5085614.684732
FMO2-HF: Total energy	-131395.450168
FMO2-MP2: Total energy	-131785.301561

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.
-8.306	-11.854	26.782	-4.93	-18.303	-0.109

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 : -0.116 / q_NPA : -0.037

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	PRO	0	-0.045	-0.019	3.491	-2.113	0.142	-0.006	-1.031	-1.218	0.003
4	A	4	LYS	1	0.896	0.948	4.400	0.651	0.689	-0.001	-0.023	-0.015	0.000
5	A	5	VAL	0	0.004	-0.011	6.508	0.585	0.585	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.042	0.035	8.339	-0.241	-0.241	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.047	-0.035	9.270	0.150	0.150	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.015	-0.003	11.780	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.015	-0.002	14.610	0.063	0.063	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.983	0.988	14.347	0.183	0.183	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.022	0.007	12.545	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.964	0.976	14.286	0.094	0.094	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.899	0.921	12.187	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.747	-0.859	11.090	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.011	0.009	11.616	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.003	-0.012	8.410	-0.064	-0.064	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.836	-0.903	6.947	-0.231	-0.231	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.824	-0.879	7.199	0.296	0.296	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.014	-0.009	6.376	0.049	0.049	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.824	0.886	2.776	-0.955	0.199	0.201	-0.245	-1.110	0.002
21	A	21	LYS	1	0.846	0.929	2.251	-2.094	-2.777	5.648	-1.774	-3.191	-0.022
22	A	22	TYR	0	-0.068	-0.055	3.034	-2.822	-0.983	0.163	-0.756	-1.245	-0.004
23	A	23	ALA	0	-0.015	-0.031	1.952	7.616	4.561	12.211	-5.658	-3.497	-0.017
24	A	24	ASP	-1	-0.827	-0.895	2.216	-11.050	-15.780	8.504	3.667	-7.441	-0.072
25	A	25	VAL	0	-0.075	-0.057	3.227	2.647	2.200	0.063	0.896	-0.513	0.001
26	A	26	GLU	-1	-0.780	-0.864	5.472	-1.071	-1.071	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.050	-0.030	8.729	0.132	0.132	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.007	0.002	11.135	0.061	0.061	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.034	-0.025	14.603	0.035	0.035	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.023	-0.009	16.994	0.013	0.013	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.010	0.030	18.113	0.018	0.018	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.011	-0.041	20.737	0.022	0.022	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.011	-0.020	23.161	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.942	-0.982	24.530	-0.186	-0.186	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.811	-0.869	20.782	-0.269	-0.269	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.031	-0.028	17.933	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.845	0.911	19.903	0.156	0.156	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.023	0.031	20.993	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.067	-0.039	15.517	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.021	-0.006	15.675	-0.079	-0.079	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.064	0.047	16.057	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.786	0.871	12.146	0.742	0.742	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.055	-0.026	10.036	-0.151	-0.151	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.726	-0.852	9.024	-0.589	-0.589	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.030	0.003	10.676	0.169	0.169	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.020	0.004	11.259	-0.152	-0.152	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.029	0.021	11.075	0.087	0.087	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.015	0.002	14.573	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.037	0.027	17.807	0.039	0.039	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.070	0.015	20.435	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.026	-0.008	22.768	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.021	0.021	19.846	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.878	0.935	22.810	0.141	0.141	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.011	0.010	19.905	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.047	0.013	23.374	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.993	0.986	25.171	0.098	0.098	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.838	-0.907	26.624	-0.165	-0.165	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.030	-0.017	21.229	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.003	-0.020	20.810	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.863	-0.899	22.527	-0.138	-0.138	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.012	0.012	21.742	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.053	-0.020	18.344	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.895	-0.952	18.393	-0.211	-0.211	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.873	0.951	11.533	0.672	0.672	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.023	0.009	13.925	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.791	0.866	11.979	0.276	0.276	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.030	-0.013	12.340	0.043	0.043	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.019	0.018	14.292	-0.073	-0.073	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.067	-0.050	14.555	0.053	0.053	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.019	-0.002	16.359	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.053	0.006	15.899	0.014	0.014	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.047	-0.036	19.258	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.046	0.034	23.021	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.037	-0.020	25.735	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.068	0.006	24.194	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.801	-0.871	25.585	-0.090	-0.090	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.083	-0.037	22.608	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.016	-0.004	21.464	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.865	-0.922	24.941	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.001	-0.026	24.442	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.812	-0.888	26.255	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.773	-0.854	25.743	-0.105	-0.105	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.002	-0.008	22.098	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.012	0.004	23.111	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.865	0.931	25.218	0.099	0.099	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.806	0.880	22.280	0.148	0.148	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.044	0.025	21.769	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.069	-0.026	17.670	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.006	-0.015	17.189	0.018	0.018	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.018	0.011	18.009	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.021	-0.007	17.423	0.023	0.023	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.837	0.923	19.918	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.013	0.006	19.337	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.061	-0.071	21.910	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.024	0.006	24.083	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.065	0.019	24.629	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.001	0.019	23.793	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.015	-0.016	26.555	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.875	-0.915	28.938	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.048	0.029	29.327	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.030	0.020	29.830	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.022	-0.011	32.405	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.975	-0.985	34.411	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.041	0.032	34.639	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.009	-0.028	36.158	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.006	-0.004	38.522	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.037	0.032	39.887	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.001	0.006	38.693	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.023	-0.006	42.224	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.002	-0.010	44.280	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.021	-0.014	43.730	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.008	0.017	46.465	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.078	-0.022	48.235	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.887	0.925	49.946	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.829	0.925	50.457	0.014	0.014	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.043	0.022	47.597	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.051	0.031	46.129	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.041	-0.017	47.886	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.043	0.004	51.297	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.833	-0.874	48.353	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.902	0.950	47.431	0.020	0.020	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.013	-0.005	51.689	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.018	0.001	53.307	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.811	0.881	47.447	0.014	0.014	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.823	0.923	52.503	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.010	0.012	56.524	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.870	-0.929	58.822	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	128	TRP	0	-0.044	-0.021	58.546	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.838	-0.916	61.121	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.015	0.000	64.458	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.015	0.008	63.968	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.074	0.025	64.653	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.805	0.895	62.558	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.031	0.005	59.121	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	TRP	0	-0.056	-0.044	60.303	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.053	-0.017	63.582	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.016	0.015	64.180	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.068	-0.028	55.905	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.916	0.965	57.464	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.876	0.922	59.091	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.023	0.016	54.836	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.761	-0.829	55.282	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.010	-0.006	53.309	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.051	0.020	46.283	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.035	0.016	50.979	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.008	-0.013	52.594	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.807	0.921	51.111	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.811	0.897	50.458	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.032	0.010	44.557	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.059	0.019	45.632	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.038	-0.026	38.939	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.032	0.019	40.456	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.048	0.018	36.393	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.016	-0.005	35.828	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.020	0.002	31.529	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.009	-0.013	28.102	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.098	0.043	29.579	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.033	0.021	32.304	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.927	0.945	31.626	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.005	0.015	32.735	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.020	0.019	34.859	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.002	-0.006	37.911	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.875	0.911	32.619	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.831	0.907	33.562	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.011	-0.003	40.348	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.002	0.021	42.548	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.010	0.006	43.582	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.040	-0.017	43.375	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.012	0.002	48.102	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.027	0.009	46.221	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.869	0.927	49.047	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.032	0.027	42.545	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.026	-0.026	45.885	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.041	-0.049	38.901	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	TRP	0	0.093	0.056	39.893	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.073	-0.067	36.408	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.886	0.937	35.487	0.031	0.031	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.076	0.052	31.878	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.885	0.917	36.205	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.864	0.931	33.152	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.106	0.047	37.567	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.035	-0.028	33.774	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.009	0.004	35.280	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.730	-0.800	38.322	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.975	0.994	41.269	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.890	-0.938	36.960	0.024	0.024	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.015	0.001	37.615	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.896	0.958	42.082	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.009	0.010	42.369	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.891	0.931	44.422	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.013	-0.022	42.038	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.083	-0.022	45.097	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.798	-0.876	45.318	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.021	-0.007	43.024	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.724	-0.846	46.283	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.781	-0.859	49.857	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.072	-0.025	44.730	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.002	0.004	46.446	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.828	-0.893	49.909	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.802	0.878	52.120	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.031	-0.033	48.807	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.835	-0.887	50.935	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.003	-0.011	46.347	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.035	0.022	44.545	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.001	-0.004	39.700	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.024	-0.009	39.570	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.015	0.000	35.320	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.037	-0.017	34.784	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.003	0.023	30.703	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.046	0.025	32.183	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.020	-0.020	31.665	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.920	0.929	34.029	0.064	0.064	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.805	-0.869	36.506	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.110	-0.079	35.690	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.006	0.016	38.255	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.043	-0.040	39.534	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.020	-0.002	40.582	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.058	-0.022	43.032	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.076	0.030	45.552	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.772	-0.904	47.854	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.863	-0.917	51.301	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.745	0.828	45.354	0.024	0.024	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.020	-0.007	49.134	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.829	0.907	51.299	0.023	0.023	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.806	0.905	51.714	0.017	0.017	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.078	-0.044	48.228	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.785	-0.865	52.932	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.031	-0.026	56.218	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.749	0.883	51.794	0.012	0.012	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.024	-0.049	49.188	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.007	0.013	44.834	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.000	-0.013	41.197	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.003	-0.014	38.832	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.026	0.008	34.576	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.004	0.019	34.180	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.849	0.880	28.810	0.068	0.068	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.094	0.055	35.788	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.043	0.017	37.363	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.077	-0.007	36.207	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.056	-0.046	39.781	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.782	-0.868	43.312	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.754	-0.883	42.183	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.798	0.901	45.685	0.034	0.034	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.071	0.029	48.864	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.026	-0.011	46.329	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.041	-0.041	48.163	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.778	-0.870	50.437	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.033	0.016	52.514	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.053	-0.019	50.254	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.745	0.858	53.635	0.028	0.028	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.045	-0.024	56.070	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.029	-0.004	57.305	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.838	0.917	56.653	0.017	0.017	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.020	0.007	49.329	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.809	0.907	53.717	0.010	0.010	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.004	-0.017	50.869	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.022	-0.002	42.725	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.002	0.005	43.502	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.004	-0.018	40.207	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.741	-0.828	34.440	-0.044	-0.044	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.059	-0.010	34.447	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.001	-0.011	37.184	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.882	-0.950	37.604	-0.052	-0.052	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.931	0.970	37.995	0.057	0.057	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.807	-0.852	33.776	-0.064	-0.064	0.000	0.000	0.000	0.000
266	A	266	PRO	0	-0.038	-0.042	34.533	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.016	0.004	36.766	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.940	0.964	37.151	0.064	0.064	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.938	-0.958	42.602	-0.041	-0.041	0.000	0.000	0.000	0.000
270	A	270	HIS	0	0.042	-0.008	44.014	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.813	-0.888	47.194	-0.027	-0.027	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.004	-0.013	46.186	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.026	-0.012	43.265	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.879	0.955	48.876	0.027	0.027	0.000	0.000	0.000	0.000
275	A	275	TYR	0	0.011	0.009	51.535	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.822	-0.920	50.348	-0.020	-0.020	0.000	0.000	0.000	0.000
277	A	277	TRP	0	-0.032	-0.011	50.866	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.792	-0.914	52.235	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.009	0.000	47.123	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.043	-0.016	43.122	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.002	0.002	42.376	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.029	-0.049	37.526	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.031	-0.023	35.990	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	HIS	0	-0.080	-0.042	31.412	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.019	-0.031	31.326	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.034	0.016	32.132	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.032	-0.019	28.701	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.088	-0.044	27.438	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.059	0.028	27.762	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.003	-0.005	26.199	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.819	-0.915	24.740	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.013	0.003	24.077	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.097	-0.065	22.688	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.993	-0.979	19.918	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.780	-0.877	19.040	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.017	-0.014	19.026	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.032	0.011	15.953	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.013	-0.006	14.079	-0.032	-0.032	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.844	0.893	14.989	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.013	0.014	15.630	0.014	0.014	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.004	0.016	9.839	-0.023	-0.023	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.849	-0.916	11.571	0.155	0.155	0.000	0.000	0.000	0.000
303	A	303	ASN	0	-0.025	-0.032	13.703	0.077	0.077	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.011	0.004	8.879	0.016	0.016	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.006	-0.015	6.724	0.075	0.075	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.853	0.934	10.387	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	307	VAL	0	0.052	0.034	13.742	0.036	0.036	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.008	0.017	7.991	0.010	0.010	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.897	0.985	8.715	-0.503	-0.503	0.000	0.000	0.000	0.000
310	A	310	GLY	0	-0.030	-0.019	12.149	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.929	-0.969	14.593	0.331	0.331	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.010	-0.011	17.091	-0.019	-0.019	0.000	0.000	0.000	0.000
313	A	313	PRO	0	-0.001	0.014	17.599	0.002	0.002	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.850	-0.933	19.615	0.066	0.066	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.818	-0.884	21.324	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.030	0.002	20.117	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.053	-0.050	22.151	0.005	0.005	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.013	-0.011	22.609	0.008	0.008	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.906	0.950	24.612	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.802	-0.918	25.843	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.038	-0.006	21.663	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.066	-0.025	22.291	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.933	-0.972	24.443	0.027	0.027	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.109	-0.032	24.938	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	ARG	1	0.867	0.919	18.031	0.082	0.082	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.057	0.056	21.504	0.010	0.010	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.010	0.009	16.933	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.917	-0.952	17.352	0.140	0.140	0.000	0.000	0.000	0.000
329	A	329	ASN	0	-0.004	-0.016	17.322	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.074	-0.034	14.699	-0.033	-0.033	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.877	0.952	12.828	-0.493	-0.493	0.000	0.000	0.000	0.000
332	A	332	MET	0	-0.047	-0.016	8.337	-0.044	-0.044	0.000	0.000	0.000	0.000
333	A	333	LEU	0	0.005	0.010	4.875	-0.116	-0.035	-0.001	-0.006	-0.073	0.000

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