FMO DATABASE

FMODB ID: YNVN2

Calculation Name: 1Y6J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y6J

Chain ID: A

ChEMBL ID:

UniProt ID: A3DCA4

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	300
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4269753.08135
FMO2-HF: Nuclear repulsion	4154968.553902
FMO2-HF: Total energy	-114784.527448
FMO2-MP2: Total energy	-115119.832903

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:7:ARG)

Summations of interaction energy for fragment #1(A:7:ARG)

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.
-105.314	-104.097	8.585	-4.805	-4.996	-0.037

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.920 / q_NPA : 0.950

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	9	LYS	1	0.852	0.933	3.870	25.055	27.126	-0.017	-1.160	-0.894	0.004
4	A	10	VAL	0	-0.041	-0.019	6.665	1.459	1.459	0.000	0.000	0.000	0.000
5	A	11	ALA	0	0.057	0.042	10.309	0.992	0.992	0.000	0.000	0.000	0.000
6	A	12	ILE	0	-0.049	-0.027	13.314	0.526	0.526	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.024	0.010	16.538	0.543	0.543	0.000	0.000	0.000	0.000
8	A	14	GLY	0	-0.025	-0.013	19.731	0.450	0.450	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.039	0.010	21.400	-0.387	-0.387	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.014	0.009	22.573	0.346	0.346	0.000	0.000	0.000	0.000
11	A	17	PHE	0	0.061	0.021	24.105	-0.366	-0.366	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.050	-0.019	22.547	-0.167	-0.167	0.000	0.000	0.000	0.000
13	A	19	GLY	0	0.071	0.044	20.517	-0.463	-0.463	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.024	0.011	19.463	-0.684	-0.684	0.000	0.000	0.000	0.000
15	A	21	SER	0	-0.027	-0.031	19.874	-0.281	-0.281	0.000	0.000	0.000	0.000
16	A	22	ALA	0	-0.003	-0.006	18.119	-0.350	-0.350	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.059	0.035	15.496	-0.774	-0.774	0.000	0.000	0.000	0.000
18	A	24	PHE	0	0.050	0.012	15.571	-0.542	-0.542	0.000	0.000	0.000	0.000
19	A	25	THR	0	-0.062	-0.040	17.493	0.134	0.134	0.000	0.000	0.000	0.000
20	A	26	MET	0	-0.079	-0.032	10.779	0.036	0.036	0.000	0.000	0.000	0.000
21	A	27	ALA	0	0.051	0.033	12.206	-1.386	-1.386	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.045	-0.021	13.906	-0.210	-0.210	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.858	0.925	14.010	16.683	16.683	0.000	0.000	0.000	0.000
24	A	30	GLN	0	-0.022	-0.002	10.040	-1.429	-1.429	0.000	0.000	0.000	0.000
25	A	31	THR	0	-0.063	-0.029	9.404	-1.583	-1.583	0.000	0.000	0.000	0.000
26	A	32	ALA	0	-0.026	-0.014	6.483	-2.363	-2.363	0.000	0.000	0.000	0.000
27	A	33	ASN	0	-0.020	-0.011	2.003	-11.021	-12.085	8.603	-3.609	-3.929	-0.041
28	A	34	GLU	-1	-0.856	-0.930	4.445	-23.631	-23.421	-0.001	-0.036	-0.173	0.000
29	A	35	LEU	0	-0.041	-0.016	6.716	-0.569	-0.569	0.000	0.000	0.000	0.000
30	A	36	VAL	0	0.029	0.011	10.291	1.184	1.184	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.007	-0.001	12.908	0.263	0.263	0.000	0.000	0.000	0.000
32	A	38	ILE	0	-0.009	0.013	15.144	0.652	0.652	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.725	-0.891	18.508	-11.458	-11.458	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.047	-0.043	22.122	0.036	0.036	0.000	0.000	0.000	0.000
35	A	41	PHE	0	-0.018	-0.013	25.482	0.401	0.401	0.000	0.000	0.000	0.000
36	A	42	LYS	1	0.796	0.909	26.197	10.539	10.539	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.933	-0.940	26.341	-10.186	-10.186	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.866	0.917	25.283	10.857	10.857	0.000	0.000	0.000	0.000
39	A	45	ALA	0	0.005	0.006	22.123	0.085	0.085	0.000	0.000	0.000	0.000
40	A	46	ILE	0	0.062	0.026	20.591	-0.543	-0.543	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.027	0.005	21.244	-0.226	-0.226	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.858	-0.926	21.454	-11.502	-11.502	0.000	0.000	0.000	0.000
43	A	49	ALA	0	0.051	0.028	17.221	-0.249	-0.249	0.000	0.000	0.000	0.000
44	A	50	MET	0	-0.031	-0.012	18.676	-0.255	-0.255	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.924	-0.955	20.851	-11.124	-11.124	0.000	0.000	0.000	0.000
46	A	52	ILE	0	-0.028	-0.020	16.704	-0.097	-0.097	0.000	0.000	0.000	0.000
47	A	53	ASN	0	-0.082	-0.060	15.491	-0.789	-0.789	0.000	0.000	0.000	0.000
48	A	54	HIS	0	0.026	0.030	18.043	-0.155	-0.155	0.000	0.000	0.000	0.000
49	A	55	GLY	0	-0.052	-0.006	19.782	0.267	0.267	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.035	-0.034	17.140	-0.628	-0.628	0.000	0.000	0.000	0.000
51	A	57	PRO	0	-0.027	-0.015	15.334	-0.657	-0.657	0.000	0.000	0.000	0.000
52	A	58	PHE	0	0.028	0.045	10.930	-0.234	-0.234	0.000	0.000	0.000	0.000
53	A	59	MET	0	-0.034	-0.009	10.692	-0.383	-0.383	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.004	-0.019	6.853	-0.820	-0.820	0.000	0.000	0.000	0.000
55	A	61	GLN	0	-0.033	-0.022	6.452	-1.390	-1.390	0.000	0.000	0.000	0.000
56	A	62	MET	0	0.019	0.021	4.900	2.047	2.047	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.013	-0.001	9.620	-0.851	-0.851	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.043	0.020	10.150	1.163	1.163	0.000	0.000	0.000	0.000
59	A	65	TYR	0	0.031	-0.016	13.841	0.362	0.362	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.097	-0.019	15.169	0.273	0.273	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.060	0.034	16.015	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	68	ASP	-1	-0.825	-0.895	16.829	-12.613	-12.613	0.000	0.000	0.000	0.000
63	A	69	TYR	0	0.025	-0.016	17.266	-0.829	-0.829	0.000	0.000	0.000	0.000
64	A	70	SER	0	-0.089	-0.047	17.637	-0.808	-0.808	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.783	-0.913	13.170	-18.266	-18.266	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.054	-0.053	12.591	-1.338	-1.338	0.000	0.000	0.000	0.000
67	A	73	LYS	1	0.859	0.923	12.443	16.262	16.262	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.890	-0.952	7.968	-26.565	-26.565	0.000	0.000	0.000	0.000
69	A	75	CYS	0	-0.061	0.021	8.007	-2.501	-2.501	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.774	-0.895	6.067	-44.439	-44.439	0.000	0.000	0.000	0.000
71	A	77	VAL	0	-0.060	-0.043	9.193	2.263	2.263	0.000	0.000	0.000	0.000
72	A	78	ILE	0	0.019	0.012	12.196	0.116	0.116	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.002	0.000	15.174	0.891	0.891	0.000	0.000	0.000	0.000
74	A	80	VAL	0	0.028	0.026	17.729	0.398	0.398	0.000	0.000	0.000	0.000
75	A	81	THR	0	-0.034	-0.038	20.587	0.513	0.513	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.004	0.011	23.316	0.565	0.565	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.051	0.032	25.787	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	84	ALA	0	-0.038	-0.037	29.457	0.022	0.022	0.000	0.000	0.000	0.000
79	A	85	ASN	0	-0.007	-0.001	28.848	0.112	0.112	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.914	0.947	28.814	9.750	9.750	0.000	0.000	0.000	0.000
81	A	87	LYS	1	0.934	0.976	34.530	8.058	8.058	0.000	0.000	0.000	0.000
82	A	88	PRO	0	-0.005	0.015	37.083	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.042	0.021	38.713	0.123	0.123	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.833	-0.925	42.221	-7.523	-7.523	0.000	0.000	0.000	0.000
85	A	91	THR	0	0.009	0.027	42.014	0.158	0.158	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.856	0.918	39.029	7.715	7.715	0.000	0.000	0.000	0.000
87	A	93	LEU	0	0.041	0.014	39.110	-0.239	-0.239	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.828	-0.924	39.371	-7.524	-7.524	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.012	0.000	33.701	-0.203	-0.203	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.005	0.022	34.647	-0.249	-0.249	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.898	0.935	34.787	7.366	7.366	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.945	0.977	35.266	8.309	8.309	0.000	0.000	0.000	0.000
93	A	99	ASN	0	-0.008	-0.013	30.015	0.069	0.069	0.000	0.000	0.000	0.000
94	A	100	VAL	0	-0.007	0.000	31.054	-0.355	-0.355	0.000	0.000	0.000	0.000
95	A	101	MET	0	-0.016	0.006	31.981	-0.199	-0.199	0.000	0.000	0.000	0.000
96	A	102	ILE	0	0.005	0.001	28.389	-0.185	-0.185	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.000	-0.003	27.456	-0.308	-0.308	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.890	0.952	27.440	8.802	8.802	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.918	-0.955	28.647	-9.894	-9.894	0.000	0.000	0.000	0.000
100	A	106	VAL	0	-0.026	-0.019	22.977	-0.308	-0.308	0.000	0.000	0.000	0.000
101	A	107	THR	0	-0.014	-0.023	23.848	-0.578	-0.578	0.000	0.000	0.000	0.000
102	A	108	GLN	0	-0.002	0.006	24.208	-0.222	-0.222	0.000	0.000	0.000	0.000
103	A	109	ASN	0	0.026	0.009	23.345	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	110	ILE	0	0.012	0.005	18.715	-0.365	-0.365	0.000	0.000	0.000	0.000
105	A	111	MET	0	-0.025	-0.015	20.019	-0.813	-0.813	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.837	0.942	22.006	11.251	11.251	0.000	0.000	0.000	0.000
107	A	113	TYR	0	-0.018	-0.014	18.139	0.152	0.152	0.000	0.000	0.000	0.000
108	A	114	TYR	0	-0.028	-0.005	15.726	-0.718	-0.718	0.000	0.000	0.000	0.000
109	A	115	ASN	0	-0.048	-0.037	14.381	0.519	0.519	0.000	0.000	0.000	0.000
110	A	116	HIS	0	0.000	0.005	8.221	0.394	0.394	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.065	0.040	11.867	-0.781	-0.781	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.092	-0.020	12.050	1.852	1.852	0.000	0.000	0.000	0.000
113	A	119	ILE	0	0.006	0.010	14.279	-0.257	-0.257	0.000	0.000	0.000	0.000
114	A	120	LEU	0	0.002	-0.006	16.507	0.409	0.409	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.024	-0.034	18.549	0.295	0.295	0.000	0.000	0.000	0.000
116	A	122	VAL	0	-0.001	-0.012	20.806	0.075	0.075	0.000	0.000	0.000	0.000
117	A	123	SER	0	-0.056	-0.029	23.599	0.333	0.333	0.000	0.000	0.000	0.000
118	A	124	ASN	0	0.006	-0.009	26.734	-0.120	-0.120	0.000	0.000	0.000	0.000
119	A	125	PRO	0	-0.012	-0.013	30.035	0.175	0.175	0.000	0.000	0.000	0.000
120	A	126	VAL	0	0.111	0.038	25.412	0.041	0.041	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.816	-0.867	28.027	-10.760	-10.760	0.000	0.000	0.000	0.000
122	A	128	ILE	0	0.018	0.002	29.702	-0.047	-0.047	0.000	0.000	0.000	0.000
123	A	129	ILE	0	-0.032	-0.025	26.920	-0.084	-0.084	0.000	0.000	0.000	0.000
124	A	130	THR	0	0.004	-0.018	23.785	-0.404	-0.404	0.000	0.000	0.000	0.000
125	A	131	TYR	0	-0.011	-0.054	25.856	-0.266	-0.266	0.000	0.000	0.000	0.000
126	A	132	MET	0	-0.041	-0.017	28.110	0.044	0.044	0.000	0.000	0.000	0.000
127	A	133	ILE	0	0.005	-0.003	23.487	0.025	0.025	0.000	0.000	0.000	0.000
128	A	134	GLN	0	0.006	0.011	23.602	0.119	0.119	0.000	0.000	0.000	0.000
129	A	135	LYS	1	0.871	0.947	25.053	10.442	10.442	0.000	0.000	0.000	0.000
130	A	136	TRP	0	-0.066	-0.037	27.650	0.103	0.103	0.000	0.000	0.000	0.000
131	A	137	SER	0	0.009	-0.025	22.798	-0.044	-0.044	0.000	0.000	0.000	0.000
132	A	138	GLY	0	-0.011	0.010	24.547	-0.154	-0.154	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.009	0.006	19.037	-0.283	-0.283	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.006	-0.002	19.290	0.476	0.476	0.000	0.000	0.000	0.000
135	A	141	VAL	0	0.043	0.016	21.130	-0.431	-0.431	0.000	0.000	0.000	0.000
136	A	142	GLY	0	0.020	0.023	19.337	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	143	LYS	1	0.917	0.953	12.746	20.368	20.368	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.016	0.011	17.423	-0.604	-0.604	0.000	0.000	0.000	0.000
139	A	145	ILE	0	0.018	0.018	16.606	0.424	0.424	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.031	0.048	20.474	-0.134	-0.134	0.000	0.000	0.000	0.000
141	A	147	SER	0	-0.015	-0.037	21.671	-0.151	-0.151	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.004	0.003	22.614	0.037	0.037	0.000	0.000	0.000	0.000
143	A	149	THR	0	0.014	0.000	25.894	-0.132	-0.132	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.020	0.007	20.942	0.066	0.066	0.000	0.000	0.000	0.000
145	A	151	LEU	0	-0.031	-0.035	24.337	0.081	0.081	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.744	-0.865	25.789	-10.136	-10.136	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.024	0.002	26.120	0.446	0.446	0.000	0.000	0.000	0.000
148	A	154	ILE	0	-0.080	-0.037	22.107	0.069	0.069	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.845	0.919	26.604	10.445	10.445	0.000	0.000	0.000	0.000
150	A	156	PHE	0	0.009	0.010	29.692	0.289	0.289	0.000	0.000	0.000	0.000
151	A	157	ARG	1	0.899	0.950	24.308	12.535	12.535	0.000	0.000	0.000	0.000
152	A	158	TYR	0	-0.075	-0.053	28.698	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	159	LEU	0	0.033	0.007	30.828	0.266	0.266	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.019	-0.003	32.974	0.295	0.295	0.000	0.000	0.000	0.000
155	A	161	SER	0	0.052	0.016	31.704	0.081	0.081	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.939	-0.945	33.587	-9.061	-9.061	0.000	0.000	0.000	0.000
157	A	163	LYS	1	0.877	0.935	35.371	7.867	7.867	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.071	-0.037	37.133	0.284	0.284	0.000	0.000	0.000	0.000
159	A	165	GLY	0	-0.011	0.010	38.267	0.012	0.012	0.000	0.000	0.000	0.000
160	A	166	VAL	0	-0.004	0.021	33.832	-0.095	-0.095	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.807	-0.925	29.636	-10.548	-10.548	0.000	0.000	0.000	0.000
162	A	168	VAL	0	-0.016	-0.033	27.106	-0.170	-0.170	0.000	0.000	0.000	0.000
163	A	169	LYS	1	0.909	0.971	23.368	12.728	12.728	0.000	0.000	0.000	0.000
164	A	170	ASN	0	-0.027	-0.020	26.472	-0.326	-0.326	0.000	0.000	0.000	0.000
165	A	171	VAL	0	-0.045	-0.006	29.181	0.180	0.180	0.000	0.000	0.000	0.000
166	A	172	HIS	0	0.008	0.018	24.556	-0.548	-0.548	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.083	0.040	28.276	0.422	0.422	0.000	0.000	0.000	0.000
168	A	174	TYR	0	-0.034	-0.016	24.018	-0.731	-0.731	0.000	0.000	0.000	0.000
169	A	175	ILE	0	0.014	0.023	28.626	0.399	0.399	0.000	0.000	0.000	0.000
170	A	176	ILE	0	-0.003	0.013	28.638	-0.498	-0.498	0.000	0.000	0.000	0.000
171	A	177	GLY	0	0.038	0.018	30.378	0.344	0.344	0.000	0.000	0.000	0.000
172	A	178	GLU	-1	-0.818	-0.894	30.536	-9.178	-9.178	0.000	0.000	0.000	0.000
173	A	179	HIS	0	-0.041	-0.026	29.317	0.077	0.077	0.000	0.000	0.000	0.000
174	A	180	GLY	0	-0.044	-0.038	31.464	0.019	0.019	0.000	0.000	0.000	0.000
175	A	181	ASP	-1	-0.893	-0.948	34.963	-8.070	-8.070	0.000	0.000	0.000	0.000
176	A	182	SER	0	-0.021	-0.030	36.982	0.122	0.122	0.000	0.000	0.000	0.000
177	A	183	GLN	0	-0.072	-0.011	33.180	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	184	LEU	0	0.023	0.007	34.373	0.300	0.300	0.000	0.000	0.000	0.000
179	A	185	PRO	0	-0.031	-0.023	33.642	-0.329	-0.329	0.000	0.000	0.000	0.000
180	A	186	LEU	0	0.001	0.006	30.368	0.209	0.209	0.000	0.000	0.000	0.000
181	A	187	TRP	0	0.006	0.001	33.454	-0.201	-0.201	0.000	0.000	0.000	0.000
182	A	188	SER	0	-0.032	-0.047	35.749	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	189	CYS	0	-0.051	-0.012	30.987	-0.073	-0.073	0.000	0.000	0.000	0.000
184	A	190	THR	0	-0.010	-0.037	31.155	-0.441	-0.441	0.000	0.000	0.000	0.000
185	A	191	HIS	0	-0.092	-0.052	31.677	0.432	0.432	0.000	0.000	0.000	0.000
186	A	192	ILE	0	0.018	0.004	31.603	-0.403	-0.403	0.000	0.000	0.000	0.000
187	A	193	ALA	0	0.006	0.003	30.997	0.228	0.228	0.000	0.000	0.000	0.000
188	A	194	GLY	0	0.038	0.025	32.057	0.061	0.061	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.822	0.915	33.711	8.638	8.638	0.000	0.000	0.000	0.000
190	A	196	ASN	0	0.105	0.055	36.184	-0.344	-0.344	0.000	0.000	0.000	0.000
191	A	197	ILE	0	0.027	0.011	36.511	0.099	0.099	0.000	0.000	0.000	0.000
192	A	198	ASN	0	-0.087	-0.036	38.925	0.091	0.091	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.911	-0.947	38.839	-8.037	-8.037	0.000	0.000	0.000	0.000
194	A	200	TYR	0	-0.018	-0.017	43.224	0.004	0.004	0.000	0.000	0.000	0.000
195	A	212	ASP	-1	-0.849	-0.922	44.617	-7.193	-7.193	0.000	0.000	0.000	0.000
196	A	213	LYS	1	0.902	0.930	39.824	7.545	7.545	0.000	0.000	0.000	0.000
197	A	214	LYS	1	0.967	0.978	40.790	6.735	6.735	0.000	0.000	0.000	0.000
198	A	215	LYS	1	0.868	0.919	41.196	7.676	7.676	0.000	0.000	0.000	0.000
199	A	216	ILE	0	0.035	0.027	36.115	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	217	ALA	0	0.038	0.010	37.046	-0.206	-0.206	0.000	0.000	0.000	0.000
201	A	218	GLU	-1	-0.856	-0.926	37.726	-7.784	-7.784	0.000	0.000	0.000	0.000
202	A	219	ASP	-1	-0.865	-0.916	37.328	-8.092	-8.092	0.000	0.000	0.000	0.000
203	A	220	VAL	0	-0.073	-0.043	32.317	-0.252	-0.252	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.884	0.948	33.938	7.766	7.766	0.000	0.000	0.000	0.000
205	A	222	THR	0	-0.040	-0.017	36.303	0.139	0.139	0.000	0.000	0.000	0.000
206	A	223	ALA	0	-0.023	-0.006	33.419	0.068	0.068	0.000	0.000	0.000	0.000
207	A	224	GLY	0	0.025	0.006	33.363	0.014	0.014	0.000	0.000	0.000	0.000
208	A	225	ALA	0	0.053	0.019	34.137	0.065	0.065	0.000	0.000	0.000	0.000
209	A	226	THR	0	-0.006	-0.032	37.746	0.226	0.226	0.000	0.000	0.000	0.000
210	A	227	ILE	0	0.020	0.030	32.071	0.109	0.109	0.000	0.000	0.000	0.000
211	A	228	ILE	0	-0.047	-0.016	33.369	0.083	0.083	0.000	0.000	0.000	0.000
212	A	229	LYS	1	0.911	0.969	36.728	7.707	7.707	0.000	0.000	0.000	0.000
213	A	230	ASN	0	-0.017	0.002	38.463	0.069	0.069	0.000	0.000	0.000	0.000
214	A	231	LYS	1	0.931	0.992	29.964	9.849	9.849	0.000	0.000	0.000	0.000
215	A	232	GLY	0	0.007	0.002	36.323	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	233	ALA	0	-0.017	-0.026	32.037	-0.080	-0.080	0.000	0.000	0.000	0.000
217	A	234	THR	0	-0.007	-0.025	28.954	0.033	0.033	0.000	0.000	0.000	0.000
218	A	235	TYR	0	0.024	-0.020	25.792	0.115	0.115	0.000	0.000	0.000	0.000
219	A	236	TYR	0	0.102	0.060	24.733	-0.169	-0.169	0.000	0.000	0.000	0.000
220	A	237	GLY	0	0.058	0.034	24.168	-0.393	-0.393	0.000	0.000	0.000	0.000
221	A	238	ILE	0	-0.007	0.010	22.987	-0.352	-0.352	0.000	0.000	0.000	0.000
222	A	239	ALA	0	0.043	0.027	20.943	-0.546	-0.546	0.000	0.000	0.000	0.000
223	A	240	VAL	0	0.031	0.020	19.441	-0.805	-0.805	0.000	0.000	0.000	0.000
224	A	241	SER	0	-0.004	-0.002	19.223	-0.906	-0.906	0.000	0.000	0.000	0.000
225	A	242	ILE	0	0.013	0.004	16.528	-0.534	-0.534	0.000	0.000	0.000	0.000
226	A	243	ASN	0	0.026	0.019	14.566	-1.565	-1.565	0.000	0.000	0.000	0.000
227	A	244	THR	0	-0.048	-0.031	14.609	-1.046	-1.046	0.000	0.000	0.000	0.000
228	A	245	ILE	0	0.011	0.011	15.347	-1.035	-1.035	0.000	0.000	0.000	0.000
229	A	246	VAL	0	0.040	0.014	10.913	-1.031	-1.031	0.000	0.000	0.000	0.000
230	A	247	GLU	-1	-0.807	-0.893	11.030	-22.464	-22.464	0.000	0.000	0.000	0.000
231	A	248	THR	0	-0.092	-0.052	11.377	-0.988	-0.988	0.000	0.000	0.000	0.000
232	A	249	LEU	0	-0.027	-0.012	11.182	-0.706	-0.706	0.000	0.000	0.000	0.000
233	A	250	LEU	0	0.020	-0.001	6.038	-2.092	-2.092	0.000	0.000	0.000	0.000
234	A	251	LYS	1	0.847	0.929	6.735	19.980	19.980	0.000	0.000	0.000	0.000
235	A	252	ASN	0	0.024	0.034	5.960	1.973	1.973	0.000	0.000	0.000	0.000
236	A	253	GLN	0	-0.042	-0.038	9.323	-0.192	-0.192	0.000	0.000	0.000	0.000
237	A	254	ASN	0	0.002	-0.007	11.899	1.412	1.412	0.000	0.000	0.000	0.000
238	A	255	THR	0	-0.023	0.003	14.585	1.167	1.167	0.000	0.000	0.000	0.000
239	A	256	ILE	0	0.060	0.042	16.591	-0.260	-0.260	0.000	0.000	0.000	0.000
240	A	257	ARG	1	0.876	0.920	17.005	17.067	17.067	0.000	0.000	0.000	0.000
241	A	258	THR	0	0.034	0.041	21.056	-0.150	-0.150	0.000	0.000	0.000	0.000
242	A	259	VAL	0	0.016	0.022	19.207	0.432	0.432	0.000	0.000	0.000	0.000
243	A	260	GLY	0	0.001	0.006	22.589	0.397	0.397	0.000	0.000	0.000	0.000
244	A	261	THR	0	0.024	-0.002	22.634	-0.853	-0.853	0.000	0.000	0.000	0.000
245	A	262	VAL	0	-0.019	-0.018	24.374	0.553	0.553	0.000	0.000	0.000	0.000
246	A	263	ILE	0	-0.009	-0.002	26.688	-0.228	-0.228	0.000	0.000	0.000	0.000
247	A	264	ASN	0	-0.058	-0.058	28.809	0.086	0.086	0.000	0.000	0.000	0.000
248	A	265	GLY	0	0.055	0.054	30.788	-0.146	-0.146	0.000	0.000	0.000	0.000
249	A	266	MET	0	-0.025	-0.020	26.968	-0.207	-0.207	0.000	0.000	0.000	0.000
250	A	267	TYR	0	-0.008	-0.013	30.773	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	268	GLY	0	0.041	0.026	35.534	0.245	0.245	0.000	0.000	0.000	0.000
252	A	269	ILE	0	-0.068	-0.022	33.188	0.178	0.178	0.000	0.000	0.000	0.000
253	A	270	GLU	-1	-0.863	-0.948	33.718	-9.271	-9.271	0.000	0.000	0.000	0.000
254	A	271	ASP	-1	-0.770	-0.848	32.492	-9.785	-9.785	0.000	0.000	0.000	0.000
255	A	272	VAL	0	-0.015	-0.010	31.653	0.264	0.264	0.000	0.000	0.000	0.000
256	A	273	ALA	0	-0.059	-0.010	27.722	-0.285	-0.285	0.000	0.000	0.000	0.000
257	A	274	ILE	0	0.010	0.013	28.148	0.319	0.319	0.000	0.000	0.000	0.000
258	A	275	SER	0	-0.009	-0.014	25.809	-0.473	-0.473	0.000	0.000	0.000	0.000
259	A	276	LEU	0	0.030	0.011	25.615	0.493	0.493	0.000	0.000	0.000	0.000
260	A	277	PRO	0	-0.062	-0.007	23.879	-0.582	-0.582	0.000	0.000	0.000	0.000
261	A	278	SER	0	0.027	-0.001	20.654	0.008	0.008	0.000	0.000	0.000	0.000
262	A	279	ILE	0	-0.011	0.020	15.818	-0.561	-0.561	0.000	0.000	0.000	0.000
263	A	280	VAL	0	-0.007	-0.002	14.711	0.009	0.009	0.000	0.000	0.000	0.000
264	A	281	ASN	0	-0.046	-0.036	9.988	-2.427	-2.427	0.000	0.000	0.000	0.000
265	A	282	SER	0	0.039	0.010	6.729	0.254	0.254	0.000	0.000	0.000	0.000
266	A	283	GLU	-1	-0.955	-0.968	7.933	-30.529	-30.529	0.000	0.000	0.000	0.000
267	A	284	GLY	0	-0.022	-0.015	10.955	1.657	1.657	0.000	0.000	0.000	0.000
268	A	285	VAL	0	-0.078	-0.047	14.258	-0.728	-0.728	0.000	0.000	0.000	0.000
269	A	286	GLN	0	-0.012	0.001	12.598	0.467	0.467	0.000	0.000	0.000	0.000
270	A	287	GLU	-1	-0.915	-0.973	17.166	-13.153	-13.153	0.000	0.000	0.000	0.000
271	A	288	VAL	0	-0.039	-0.033	20.809	-0.338	-0.338	0.000	0.000	0.000	0.000
272	A	289	LEU	0	-0.004	-0.001	22.157	0.489	0.489	0.000	0.000	0.000	0.000
273	A	290	GLN	0	0.060	0.021	25.100	0.366	0.366	0.000	0.000	0.000	0.000
274	A	291	PHE	0	-0.028	-0.007	25.875	0.205	0.205	0.000	0.000	0.000	0.000
275	A	292	ASN	0	0.011	0.017	30.451	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	293	LEU	0	-0.008	0.002	32.394	0.004	0.004	0.000	0.000	0.000	0.000
277	A	294	THR	0	-0.005	-0.025	36.052	0.088	0.088	0.000	0.000	0.000	0.000
278	A	295	PRO	0	0.061	0.025	39.605	-0.110	-0.110	0.000	0.000	0.000	0.000
279	A	296	GLU	-1	-0.836	-0.905	42.124	-7.333	-7.333	0.000	0.000	0.000	0.000
280	A	297	GLU	-1	-0.776	-0.864	36.835	-8.781	-8.781	0.000	0.000	0.000	0.000
281	A	298	GLU	-1	-0.866	-0.920	36.994	-8.478	-8.478	0.000	0.000	0.000	0.000
282	A	299	GLU	-1	-0.877	-0.917	38.448	-7.429	-7.429	0.000	0.000	0.000	0.000
283	A	300	ALA	0	-0.020	-0.016	39.110	-0.083	-0.083	0.000	0.000	0.000	0.000
284	A	301	LEU	0	-0.010	-0.012	32.153	-0.104	-0.104	0.000	0.000	0.000	0.000
285	A	302	ARG	1	0.794	0.867	36.346	7.820	7.820	0.000	0.000	0.000	0.000
286	A	303	PHE	0	-0.004	-0.010	38.114	0.009	0.009	0.000	0.000	0.000	0.000
287	A	304	SER	0	-0.006	-0.011	35.480	-0.097	-0.097	0.000	0.000	0.000	0.000
288	A	305	ALA	0	0.048	0.007	34.994	-0.080	-0.080	0.000	0.000	0.000	0.000
289	A	306	GLU	-1	-0.800	-0.894	35.899	-8.190	-8.190	0.000	0.000	0.000	0.000
290	A	307	GLN	0	-0.057	-0.026	37.892	0.314	0.314	0.000	0.000	0.000	0.000
291	A	308	VAL	0	0.018	0.011	32.557	0.059	0.059	0.000	0.000	0.000	0.000
292	A	309	LYS	1	0.837	0.890	35.982	8.398	8.398	0.000	0.000	0.000	0.000
293	A	310	LYS	1	0.876	0.957	37.523	7.617	7.617	0.000	0.000	0.000	0.000
294	A	311	VAL	0	-0.016	-0.010	36.920	0.070	0.070	0.000	0.000	0.000	0.000
295	A	312	LEU	0	-0.021	-0.016	32.737	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	313	ASN	0	-0.062	-0.025	36.788	0.010	0.010	0.000	0.000	0.000	0.000
297	A	314	GLU	-1	-0.831	-0.895	40.129	-7.275	-7.275	0.000	0.000	0.000	0.000
298	A	315	VAL	0	-0.102	-0.046	34.741	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	316	LYS	1	0.930	0.960	34.719	9.029	9.029	0.000	0.000	0.000	0.000
300	A	317	ASN	0	-0.010	0.016	36.833	0.055	0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ARG)