FMO DATABASE

FMODB ID: VR441

Calculation Name: 3DOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DOA

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-21

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	272
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3881521.254095
FMO2-HF: Nuclear repulsion	3771264.366764
FMO2-HF: Total energy	-110256.88733
FMO2-MP2: Total energy	-110580.943504

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.
-5.2	-2.357	12.446	-4.816	-10.475	-0.023

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 : -0.056 / q_NPA : -0.038

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	TYR	0	-0.010	-0.018	3.710	-1.652	0.181	-0.003	-0.833	-0.997	0.000
4	A	4	ASP	-1	-0.764	-0.776	4.224	-3.516	-3.273	0.000	-0.061	-0.183	0.000
5	A	5	GLY	0	0.031	0.014	5.664	0.566	0.566	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.031	0.015	8.242	0.246	0.246	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.034	0.017	7.944	0.196	0.196	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.013	-0.030	8.317	0.263	0.263	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.869	0.966	10.728	0.468	0.468	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.821	0.892	13.079	0.377	0.377	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.017	0.016	12.632	0.059	0.059	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.005	0.002	14.442	0.051	0.051	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.861	-0.929	16.411	-0.229	-0.229	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.078	-0.044	17.476	0.033	0.033	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.001	-0.016	16.442	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.002	0.001	20.014	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.036	0.013	22.298	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.007	-0.016	21.315	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.004	-0.016	25.202	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.055	-0.036	26.529	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.035	-0.005	28.259	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.923	0.957	29.081	0.036	0.036	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.027	0.019	26.314	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.078	-0.043	28.421	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.950	0.969	27.960	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.018	0.029	23.597	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.061	-0.042	24.238	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.097	0.032	20.793	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.065	-0.033	19.740	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.751	-0.831	17.362	0.119	0.119	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.064	-0.057	18.666	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.898	-0.947	13.654	0.120	0.120	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.023	-0.050	14.557	0.020	0.020	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.038	-0.023	16.781	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.000	0.011	18.325	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.010	-0.003	20.923	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.051	-0.034	22.967	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.046	0.024	23.915	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.893	0.947	26.626	0.023	0.023	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.078	0.032	28.332	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.017	-0.017	30.752	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.888	0.931	34.114	0.028	0.028	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.051	0.050	30.979	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.048	-0.039	28.728	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.076	0.044	24.170	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.006	-0.009	21.878	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.052	0.051	18.099	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.006	-0.010	14.288	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.021	0.003	14.469	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.037	-0.009	11.212	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.011	0.025	11.165	0.013	0.013	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.092	0.045	10.157	0.044	0.044	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.023	-0.026	8.236	0.090	0.090	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.067	-0.038	5.881	-0.206	-0.206	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.032	0.006	5.222	0.545	0.545	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.071	-0.070	6.670	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.874	0.932	7.001	-0.081	-0.081	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.002	0.002	9.595	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.070	0.055	12.755	0.029	0.029	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.037	-0.012	15.222	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.102	-0.116	17.835	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.014	-0.001	19.659	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.937	0.979	20.351	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	71	PRO	0	0.054	0.004	28.234	0.001	0.001	0.000	0.000	0.000	0.000
65	A	72	PRO	0	-0.018	0.001	24.923	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	73	MET	0	0.026	0.007	25.125	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	74	PHE	0	0.084	0.054	20.159	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.065	0.034	24.698	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.894	0.955	25.525	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	77	VAL	0	-0.005	0.003	26.543	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	78	PHE	0	0.063	0.000	20.858	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.875	0.944	26.564	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	80	LYS	1	0.960	0.976	29.512	0.023	0.023	0.000	0.000	0.000	0.000
74	A	81	HIS	0	0.040	0.034	28.372	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	82	LEU	0	-0.004	0.018	24.421	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.937	-0.951	28.710	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	84	GLY	0	-0.009	-0.003	30.617	0.000	0.000	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.007	-0.026	30.361	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	86	ILE	0	-0.086	-0.028	30.144	0.004	0.004	0.000	0.000	0.000	0.000
80	A	87	ILE	0	-0.008	0.008	23.926	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	88	GLU	-1	-0.902	-0.966	26.982	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	89	SER	0	0.025	0.004	23.241	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	90	ILE	0	0.015	0.018	18.364	0.006	0.006	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.844	0.952	18.976	0.181	0.181	0.000	0.000	0.000	0.000
85	A	92	GLN	0	0.030	0.019	11.156	0.089	0.089	0.000	0.000	0.000	0.000
86	A	93	ILE	0	-0.061	-0.024	13.889	0.027	0.027	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.048	0.027	12.942	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	95	ASN	0	-0.058	-0.065	8.942	0.075	0.075	0.000	0.000	0.000	0.000
89	A	96	ASP	-1	-0.788	-0.891	7.563	-1.385	-1.385	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.826	0.915	2.226	6.544	2.587	10.273	-1.726	-4.591	-0.003
91	A	98	ARG	1	0.885	0.938	8.477	0.637	0.637	0.000	0.000	0.000	0.000
92	A	99	ILE	0	0.022	0.017	11.228	0.000	0.000	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.806	-0.893	14.740	-0.194	-0.194	0.000	0.000	0.000	0.000
94	A	101	ILE	0	-0.026	-0.022	18.339	0.001	0.001	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.811	-0.887	20.933	-0.136	-0.136	0.000	0.000	0.000	0.000
96	A	103	ILE	0	-0.037	-0.036	24.044	0.007	0.007	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.961	1.005	27.151	0.062	0.062	0.000	0.000	0.000	0.000
98	A	105	SER	0	-0.050	-0.055	30.918	0.003	0.003	0.000	0.000	0.000	0.000
99	A	106	LYS	1	0.871	0.947	32.921	0.036	0.036	0.000	0.000	0.000	0.000
100	A	107	ASP	-1	-0.813	-0.904	35.288	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	108	GLU	-1	-0.971	-1.010	36.742	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	109	ILE	0	-0.083	-0.019	39.313	0.002	0.002	0.000	0.000	0.000	0.000
103	A	110	GLY	0	-0.038	-0.008	40.378	0.000	0.000	0.000	0.000	0.000	0.000
104	A	111	ASP	-1	-0.834	-0.912	39.588	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.130	-0.090	36.034	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	113	ILE	0	-0.015	0.003	31.921	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	114	TYR	0	0.055	0.029	30.103	0.000	0.000	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.879	0.928	26.471	0.060	0.060	0.000	0.000	0.000	0.000
109	A	116	THR	0	0.035	0.014	21.107	0.000	0.000	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.050	-0.025	18.539	0.007	0.007	0.000	0.000	0.000	0.000
111	A	118	ILE	0	0.010	-0.002	15.706	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.045	-0.016	11.745	0.028	0.028	0.000	0.000	0.000	0.000
113	A	120	GLU	-1	-0.826	-0.890	11.183	-0.335	-0.335	0.000	0.000	0.000	0.000
114	A	121	ILE	0	0.049	0.019	6.245	0.122	0.122	0.000	0.000	0.000	0.000
115	A	122	MET	0	-0.030	-0.027	5.983	-0.476	-0.476	0.000	0.000	0.000	0.000
116	A	123	GLY	0	0.062	0.049	5.066	0.103	0.103	0.000	0.000	0.000	0.000
117	A	124	LYS	1	1.007	1.005	5.555	-0.187	-0.187	0.000	0.000	0.000	0.000
118	A	125	HIS	0	-0.102	-0.067	8.614	0.105	0.105	0.000	0.000	0.000	0.000
119	A	126	SER	0	0.015	0.075	7.840	-0.082	-0.082	0.000	0.000	0.000	0.000
120	A	127	ASN	0	0.054	-0.001	10.384	0.068	0.068	0.000	0.000	0.000	0.000
121	A	128	LEU	0	0.027	0.036	13.899	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	129	ILE	0	-0.027	-0.013	16.520	0.017	0.017	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.024	0.015	19.512	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	131	VAL	0	0.004	0.016	21.865	0.005	0.005	0.000	0.000	0.000	0.000
125	A	132	ASP	-1	-0.859	-0.922	24.709	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.845	-0.942	26.453	-0.081	-0.081	0.000	0.000	0.000	0.000
127	A	134	ASN	0	-0.069	-0.038	28.033	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.819	0.898	19.229	0.170	0.170	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.989	1.007	24.584	0.047	0.047	0.000	0.000	0.000	0.000
130	A	137	ILE	0	-0.039	-0.024	21.749	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	138	ILE	0	-0.060	-0.032	24.922	0.009	0.009	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.847	-0.920	23.987	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	140	GLY	0	-0.009	-0.025	20.569	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	141	PHE	0	-0.077	-0.037	16.969	0.011	0.011	0.000	0.000	0.000	0.000
135	A	142	LYS	1	0.904	0.939	12.599	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	143	HIS	0	-0.038	-0.023	18.553	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.069	-0.023	15.986	0.009	0.009	0.000	0.000	0.000	0.000
138	A	145	THR	0	0.086	0.013	20.429	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	146	PRO	0	-0.053	-0.014	20.115	0.000	0.000	0.000	0.000	0.000	0.000
140	A	147	ASN	0	0.003	-0.004	23.398	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	148	THR	0	0.061	0.012	26.478	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	149	ASN	0	-0.060	-0.022	26.326	0.007	0.007	0.000	0.000	0.000	0.000
143	A	150	HIS	0	0.040	0.041	17.668	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	151	TYR	0	0.007	-0.001	14.498	0.006	0.006	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.825	0.894	14.221	0.176	0.176	0.000	0.000	0.000	0.000
146	A	153	THR	0	-0.030	0.002	19.505	0.017	0.017	0.000	0.000	0.000	0.000
147	A	154	VAL	0	-0.038	-0.025	17.795	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	155	MET	0	0.022	0.008	21.191	0.013	0.013	0.000	0.000	0.000	0.000
149	A	156	PRO	0	0.056	0.014	24.763	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	157	GLY	0	-0.078	-0.026	27.230	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	158	PHE	0	-0.017	0.003	24.657	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	159	ASN	0	0.044	0.019	24.502	0.001	0.001	0.000	0.000	0.000	0.000
153	A	160	TYR	0	-0.060	-0.059	14.748	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.910	-0.940	18.528	-0.143	-0.143	0.000	0.000	0.000	0.000
155	A	162	ALA	0	-0.029	-0.005	14.032	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	163	PRO	0	0.005	-0.008	10.401	0.036	0.036	0.000	0.000	0.000	0.000
157	A	164	PRO	0	-0.005	0.003	10.516	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	165	THR	0	0.063	0.042	9.763	-0.051	-0.051	0.000	0.000	0.000	0.000
159	A	166	GLN	0	-0.053	-0.030	9.223	0.097	0.097	0.000	0.000	0.000	0.000
160	A	167	HIS	0	-0.011	-0.017	11.076	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	168	LYS	1	0.880	0.969	5.238	1.273	1.273	0.000	0.000	0.000	0.000
162	A	169	ILE	0	0.032	0.013	11.181	0.043	0.043	0.000	0.000	0.000	0.000
163	A	170	ASN	0	0.107	0.055	11.260	-0.139	-0.139	0.000	0.000	0.000	0.000
164	A	171	PRO	0	-0.032	-0.010	10.076	0.073	0.073	0.000	0.000	0.000	0.000
165	A	172	TYR	0	-0.049	-0.061	12.752	0.037	0.037	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.962	-0.962	15.834	-0.293	-0.293	0.000	0.000	0.000	0.000
167	A	174	ILE	0	-0.063	-0.017	15.008	0.024	0.024	0.000	0.000	0.000	0.000
168	A	175	THR	0	0.017	0.003	18.153	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	176	GLY	0	0.064	0.012	18.427	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.030	-0.030	19.488	0.010	0.010	0.000	0.000	0.000	0.000
171	A	178	GLU	-1	-0.939	-0.965	20.077	-0.161	-0.161	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.035	0.004	14.966	0.002	0.002	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.023	0.006	17.435	0.011	0.011	0.000	0.000	0.000	0.000
174	A	181	LYS	1	0.872	0.946	19.650	0.157	0.157	0.000	0.000	0.000	0.000
175	A	182	TYR	0	-0.046	-0.020	15.040	0.002	0.002	0.000	0.000	0.000	0.000
176	A	183	ILE	0	-0.027	-0.003	14.040	0.004	0.004	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.848	-0.909	17.199	0.021	0.021	0.000	0.000	0.000	0.000
178	A	185	PHE	0	0.008	-0.024	18.681	0.018	0.018	0.000	0.000	0.000	0.000
179	A	186	ASN	0	-0.064	-0.025	20.546	0.014	0.014	0.000	0.000	0.000	0.000
180	A	187	ALA	0	-0.013	0.008	17.503	0.012	0.012	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.042	0.005	16.911	0.012	0.012	0.000	0.000	0.000	0.000
182	A	189	ASN	0	-0.092	-0.023	13.034	0.013	0.013	0.000	0.000	0.000	0.000
183	A	190	ILE	0	0.072	0.021	12.763	0.029	0.029	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.109	0.054	9.807	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.975	0.969	8.406	-0.501	-0.501	0.000	0.000	0.000	0.000
186	A	193	GLN	0	-0.027	-0.002	8.636	-0.098	-0.098	0.000	0.000	0.000	0.000
187	A	194	LEU	0	0.044	0.026	9.706	-0.098	-0.098	0.000	0.000	0.000	0.000
188	A	195	LEU	0	-0.018	0.004	2.749	-1.002	-0.155	0.248	-0.168	-0.928	0.000
189	A	196	ASN	0	-0.074	-0.049	5.761	-0.399	-0.399	0.000	0.000	0.000	0.000
190	A	197	GLN	0	0.006	0.001	7.628	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	198	PHE	0	0.001	0.023	8.331	0.029	0.029	0.000	0.000	0.000	0.000
192	A	199	GLU	-1	-0.859	-0.947	6.670	-1.044	-1.044	0.000	0.000	0.000	0.000
193	A	200	GLY	0	0.025	0.012	5.669	0.095	0.095	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.021	0.019	4.943	-0.236	-0.107	-0.001	-0.026	-0.102	0.000
195	A	202	SER	0	0.043	-0.026	2.562	-5.084	-2.359	1.172	-1.689	-2.208	-0.021
196	A	203	PRO	0	0.000	-0.010	3.006	-1.213	-0.190	0.757	-0.313	-1.466	0.001
197	A	204	LEU	0	0.028	0.041	5.423	-0.192	-0.192	0.000	0.000	0.000	0.000
198	A	205	ILE	0	0.067	0.044	6.703	0.172	0.172	0.000	0.000	0.000	0.000
199	A	206	THR	0	-0.073	-0.046	6.882	0.222	0.222	0.000	0.000	0.000	0.000
200	A	207	ASN	0	-0.019	-0.043	9.201	0.037	0.037	0.000	0.000	0.000	0.000
201	A	208	GLU	-1	-0.732	-0.861	11.033	-0.157	-0.157	0.000	0.000	0.000	0.000
202	A	209	ILE	0	-0.015	0.011	10.736	0.019	0.019	0.000	0.000	0.000	0.000
203	A	210	VAL	0	-0.019	-0.051	13.628	0.019	0.019	0.000	0.000	0.000	0.000
204	A	211	SER	0	-0.142	-0.111	15.452	0.005	0.005	0.000	0.000	0.000	0.000
205	A	212	ARG	1	0.776	0.880	16.224	0.166	0.166	0.000	0.000	0.000	0.000
206	A	213	ARG	1	0.806	0.884	19.367	0.082	0.082	0.000	0.000	0.000	0.000
207	A	214	GLN	0	0.004	0.016	21.251	0.003	0.003	0.000	0.000	0.000	0.000
208	A	215	PHE	0	0.022	0.008	22.272	0.012	0.012	0.000	0.000	0.000	0.000
209	A	216	MET	0	-0.024	0.042	16.881	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	217	THR	0	-0.006	-0.004	20.360	0.009	0.009	0.000	0.000	0.000	0.000
211	A	218	SER	0	0.034	-0.013	21.871	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	219	SER	0	0.061	0.027	23.454	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	220	THR	0	-0.019	-0.023	22.230	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	221	LEU	0	-0.010	0.002	15.419	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	222	PRO	0	-0.035	-0.023	18.512	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	223	GLU	-1	-0.811	-0.916	19.944	-0.088	-0.088	0.000	0.000	0.000	0.000
217	A	224	ALA	0	-0.021	0.014	17.349	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	225	PHE	0	-0.015	-0.019	12.642	-0.030	-0.030	0.000	0.000	0.000	0.000
219	A	226	ASP	-1	-0.813	-0.912	16.383	-0.213	-0.213	0.000	0.000	0.000	0.000
220	A	227	GLU	-1	-0.914	-0.944	18.921	-0.140	-0.140	0.000	0.000	0.000	0.000
221	A	228	VAL	0	0.042	0.009	13.197	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	229	MET	0	-0.009	0.000	11.660	-0.058	-0.058	0.000	0.000	0.000	0.000
223	A	230	ALA	0	-0.011	0.014	16.034	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	231	GLU	-1	-0.780	-0.879	17.558	-0.190	-0.190	0.000	0.000	0.000	0.000
225	A	232	THR	0	-0.121	-0.079	13.154	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	233	LYS	1	0.922	0.950	16.117	0.240	0.240	0.000	0.000	0.000	0.000
227	A	234	LEU	0	-0.043	-0.003	19.297	0.026	0.026	0.000	0.000	0.000	0.000
228	A	235	PRO	0	-0.006	-0.002	19.231	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	236	PRO	0	0.008	0.013	16.449	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	237	THR	0	-0.056	-0.035	17.441	0.035	0.035	0.000	0.000	0.000	0.000
231	A	238	PRO	0	-0.036	-0.007	15.500	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	239	ILE	0	-0.025	-0.013	14.248	0.028	0.028	0.000	0.000	0.000	0.000
233	A	240	PHE	0	0.011	0.001	13.280	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	241	HIS	0	0.015	-0.030	13.167	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	242	LYS	1	0.798	0.882	13.417	-0.071	-0.071	0.000	0.000	0.000	0.000
236	A	243	ASN	0	0.068	0.038	14.836	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	244	HIS	0	-0.054	-0.047	16.539	0.017	0.017	0.000	0.000	0.000	0.000
238	A	245	GLU	-1	-0.934	-0.948	19.082	0.085	0.085	0.000	0.000	0.000	0.000
239	A	246	THR	0	-0.078	-0.031	13.342	0.005	0.005	0.000	0.000	0.000	0.000
240	A	247	GLY	0	0.031	0.019	16.315	0.009	0.009	0.000	0.000	0.000	0.000
241	A	248	LYS	1	0.850	0.909	6.954	0.099	0.099	0.000	0.000	0.000	0.000
242	A	249	GLU	-1	-0.846	-0.902	10.936	0.124	0.124	0.000	0.000	0.000	0.000
243	A	250	ASP	-1	-0.905	-0.945	7.606	-0.232	-0.232	0.000	0.000	0.000	0.000
244	A	251	PHE	0	-0.017	-0.008	6.377	0.044	0.044	0.000	0.000	0.000	0.000
245	A	252	TYR	0	-0.104	-0.134	6.864	-0.053	-0.053	0.000	0.000	0.000	0.000
246	A	253	PHE	0	0.018	0.009	10.241	0.106	0.106	0.000	0.000	0.000	0.000
247	A	254	ILE	0	0.071	0.034	13.266	0.031	0.031	0.000	0.000	0.000	0.000
248	A	255	LYS	1	0.978	0.993	14.494	0.090	0.090	0.000	0.000	0.000	0.000
249	A	256	LEU	0	0.030	0.026	10.475	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	257	ASN	0	0.096	0.099	14.964	0.020	0.020	0.000	0.000	0.000	0.000
251	A	258	GLN	0	-0.056	-0.045	9.918	0.014	0.014	0.000	0.000	0.000	0.000
252	A	259	PHE	0	-0.025	-0.021	10.716	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	260	ASN	0	-0.071	0.041	15.370	0.022	0.022	0.000	0.000	0.000	0.000
254	A	261	ASP	-1	-0.963	-0.971	17.429	0.017	0.017	0.000	0.000	0.000	0.000
255	A	262	ASP	-1	-0.771	-0.916	19.329	0.003	0.003	0.000	0.000	0.000	0.000
256	A	263	THR	0	-0.085	-0.095	17.556	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	264	VAL	0	-0.021	0.057	18.133	0.000	0.000	0.000	0.000	0.000	0.000
258	A	265	THR	0	0.053	0.005	18.014	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	266	TYR	0	-0.059	-0.045	17.471	0.018	0.018	0.000	0.000	0.000	0.000
260	A	267	ASP	-1	-0.839	-0.912	20.423	-0.055	-0.055	0.000	0.000	0.000	0.000
261	A	268	SER	0	-0.049	-0.020	19.457	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	269	LEU	0	0.040	-0.001	13.599	0.015	0.015	0.000	0.000	0.000	0.000
263	A	270	ASN	0	0.017	0.010	14.810	0.039	0.039	0.000	0.000	0.000	0.000
264	A	271	ASP	-1	-0.815	-0.909	16.829	0.018	0.018	0.000	0.000	0.000	0.000
265	A	272	LEU	0	-0.094	-0.029	12.746	0.019	0.019	0.000	0.000	0.000	0.000
266	A	273	LEU	0	-0.022	-0.036	10.256	0.041	0.041	0.000	0.000	0.000	0.000
267	A	274	ASP	-1	-0.769	-0.832	13.458	0.105	0.105	0.000	0.000	0.000	0.000
268	A	275	ARG	1	0.927	0.991	15.857	-0.064	-0.064	0.000	0.000	0.000	0.000
269	A	276	PHE	0	-0.015	-0.027	8.391	0.018	0.018	0.000	0.000	0.000	0.000
270	A	277	TYR	0	-0.093	-0.043	7.055	0.235	0.235	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.871	-0.930	13.307	0.097	0.097	0.000	0.000	0.000	0.000
272	A	279	ALA	0	-0.114	-0.043	14.565	-0.001	-0.001	0.000	0.000	0.000	0.000

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