FMO DATABASE

FMODB ID: K9993

Calculation Name: 4E9L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E9L

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3021238.660381
FMO2-HF: Nuclear repulsion	2911771.504725
FMO2-HF: Total energy	-109467.155656
FMO2-MP2: Total energy	-109788.079918

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:678:PHE)

Summations of interaction energy for fragment #1(A:678:PHE)

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.
-16.68	-10.244	2.742	-3.524	-5.654	-0.034

Interaction energy analysis for fragmet #1(A:678:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.011

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	680	ALA	0	0.018	0.020	2.553	-5.579	-1.737	1.119	-2.207	-2.754	-0.015
4	A	681	GLY	0	0.007	-0.003	4.194	0.880	1.000	0.000	-0.006	-0.114	0.000
5	A	682	PRO	0	-0.040	-0.031	6.855	0.048	0.048	0.000	0.000	0.000	0.000
6	A	683	LEU	0	-0.004	-0.002	9.895	-0.103	-0.103	0.000	0.000	0.000	0.000
7	A	684	ASP	-1	-0.849	-0.930	11.544	-0.764	-0.764	0.000	0.000	0.000	0.000
8	A	685	ALA	0	0.014	0.006	13.104	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	686	ALA	0	-0.022	-0.019	16.005	0.040	0.040	0.000	0.000	0.000	0.000
10	A	687	HIS	0	-0.050	-0.032	11.328	0.122	0.122	0.000	0.000	0.000	0.000
11	A	688	SER	0	-0.014	0.006	13.401	-0.087	-0.087	0.000	0.000	0.000	0.000
12	A	689	SER	0	-0.009	-0.008	14.697	0.078	0.078	0.000	0.000	0.000	0.000
13	A	690	ILE	0	0.000	-0.014	17.830	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	691	THR	0	-0.060	-0.027	20.737	0.023	0.023	0.000	0.000	0.000	0.000
15	A	692	LEU	0	0.006	0.008	23.415	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	693	ASN	0	-0.025	0.011	26.217	0.008	0.008	0.000	0.000	0.000	0.000
17	A	694	PRO	0	0.001	0.000	28.147	0.001	0.001	0.000	0.000	0.000	0.000
18	A	695	ASP	-1	-0.689	-0.861	30.810	-0.210	-0.210	0.000	0.000	0.000	0.000
19	A	696	LYS	1	0.774	0.862	32.302	0.191	0.191	0.000	0.000	0.000	0.000
20	A	697	PRO	0	-0.009	0.025	33.484	0.009	0.009	0.000	0.000	0.000	0.000
21	A	698	VAL	0	0.006	-0.006	36.103	0.001	0.001	0.000	0.000	0.000	0.000
22	A	699	VAL	0	0.004	0.007	38.854	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	700	GLY	0	-0.046	-0.015	40.509	0.006	0.006	0.000	0.000	0.000	0.000
24	A	701	GLY	0	-0.016	0.008	38.368	0.003	0.003	0.000	0.000	0.000	0.000
25	A	702	THR	0	-0.081	-0.069	33.028	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	703	VAL	0	0.002	-0.001	29.570	0.004	0.004	0.000	0.000	0.000	0.000
27	A	704	THR	0	-0.012	-0.018	24.996	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	705	ALA	0	-0.003	0.002	24.625	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	706	ILE	0	-0.011	-0.021	19.325	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	707	TRP	0	-0.007	-0.007	16.242	0.006	0.006	0.000	0.000	0.000	0.000
31	A	708	THR	0	-0.059	-0.036	13.043	0.010	0.010	0.000	0.000	0.000	0.000
32	A	709	ALA	0	0.037	0.034	12.561	0.011	0.011	0.000	0.000	0.000	0.000
33	A	710	LYS	1	0.899	0.942	9.071	1.050	1.050	0.000	0.000	0.000	0.000
34	A	711	ASP	-1	-0.703	-0.824	5.091	-3.995	-3.924	-0.001	-0.001	-0.069	0.000
35	A	712	ALA	0	0.010	-0.012	8.320	0.072	0.072	0.000	0.000	0.000	0.000
36	A	713	ASN	0	-0.144	-0.070	5.257	0.744	0.744	0.000	0.000	0.000	0.000
37	A	714	ASP	-1	-0.853	-0.912	6.720	-1.502	-1.502	0.000	0.000	0.000	0.000
38	A	715	ASN	0	-0.066	-0.036	2.607	-5.641	-3.238	1.624	-1.310	-2.717	-0.019
39	A	716	PRO	0	0.022	0.017	5.043	0.497	0.497	0.000	0.000	0.000	0.000
40	A	717	VAL	0	-0.018	-0.016	6.736	-0.401	-0.401	0.000	0.000	0.000	0.000
41	A	718	THR	0	-0.020	-0.009	9.169	0.196	0.196	0.000	0.000	0.000	0.000
42	A	719	GLY	0	-0.011	-0.009	11.450	-0.078	-0.078	0.000	0.000	0.000	0.000
43	A	720	LEU	0	-0.046	-0.013	12.922	0.072	0.072	0.000	0.000	0.000	0.000
44	A	721	ASN	0	-0.023	-0.027	15.612	0.088	0.088	0.000	0.000	0.000	0.000
45	A	722	PRO	0	-0.038	-0.005	18.412	0.015	0.015	0.000	0.000	0.000	0.000
46	A	723	ASP	-1	-0.774	-0.879	20.350	-0.362	-0.362	0.000	0.000	0.000	0.000
47	A	724	ALA	0	-0.010	-0.022	23.586	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	725	PRO	0	-0.006	-0.007	24.987	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	726	SER	0	0.012	0.023	25.953	0.030	0.030	0.000	0.000	0.000	0.000
50	A	727	LEU	0	-0.034	-0.015	27.908	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	728	SER	0	-0.027	-0.018	30.791	0.008	0.008	0.000	0.000	0.000	0.000
52	A	729	GLY	0	0.086	0.048	33.099	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	730	ALA	0	-0.009	-0.014	35.579	0.004	0.004	0.000	0.000	0.000	0.000
54	A	731	ALA	0	0.039	0.022	36.570	0.005	0.005	0.000	0.000	0.000	0.000
55	A	732	ALA	0	0.000	0.018	34.562	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	733	ALA	0	-0.025	-0.007	36.121	0.002	0.002	0.000	0.000	0.000	0.000
57	A	734	GLY	0	0.006	0.006	39.111	0.007	0.007	0.000	0.000	0.000	0.000
58	A	735	SER	0	-0.020	-0.011	34.661	0.004	0.004	0.000	0.000	0.000	0.000
59	A	736	THR	0	-0.041	-0.020	33.950	0.000	0.000	0.000	0.000	0.000	0.000
60	A	737	ALA	0	-0.015	-0.010	28.706	0.001	0.001	0.000	0.000	0.000	0.000
61	A	738	SER	0	-0.023	-0.008	26.554	0.009	0.009	0.000	0.000	0.000	0.000
62	A	739	GLY	0	0.013	0.002	25.693	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	740	TRP	0	-0.018	-0.011	20.519	0.003	0.003	0.000	0.000	0.000	0.000
64	A	741	THR	0	-0.045	-0.015	19.379	0.021	0.021	0.000	0.000	0.000	0.000
65	A	742	ASP	-1	-0.780	-0.895	13.869	-0.916	-0.916	0.000	0.000	0.000	0.000
66	A	743	ASN	0	-0.052	-0.044	16.004	0.107	0.107	0.000	0.000	0.000	0.000
67	A	744	GLY	0	-0.034	-0.013	11.752	0.063	0.063	0.000	0.000	0.000	0.000
68	A	745	ASP	-1	-0.842	-0.905	10.200	-0.872	-0.872	0.000	0.000	0.000	0.000
69	A	746	GLY	0	0.010	0.004	10.869	-0.156	-0.156	0.000	0.000	0.000	0.000
70	A	747	THR	0	-0.092	-0.063	11.706	0.086	0.086	0.000	0.000	0.000	0.000
71	A	748	TRP	0	-0.016	-0.008	13.400	0.089	0.089	0.000	0.000	0.000	0.000
72	A	749	THR	0	-0.007	-0.002	17.908	0.022	0.022	0.000	0.000	0.000	0.000
73	A	750	ALA	0	-0.002	0.003	21.598	0.010	0.010	0.000	0.000	0.000	0.000
74	A	751	GLN	0	0.026	0.025	24.994	0.008	0.008	0.000	0.000	0.000	0.000
75	A	752	ILE	0	0.019	0.010	28.161	0.002	0.002	0.000	0.000	0.000	0.000
76	A	753	SER	0	-0.011	0.013	31.241	0.011	0.011	0.000	0.000	0.000	0.000
77	A	754	LEU	0	-0.003	-0.008	34.068	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	755	GLY	0	0.045	0.026	36.823	0.009	0.009	0.000	0.000	0.000	0.000
79	A	756	THR	0	0.021	-0.009	39.871	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	757	THR	0	-0.064	-0.015	40.918	0.008	0.008	0.000	0.000	0.000	0.000
81	A	758	ALA	0	0.021	0.004	40.466	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	759	GLY	0	-0.025	-0.021	40.021	0.003	0.003	0.000	0.000	0.000	0.000
83	A	760	GLU	-1	-0.887	-0.938	34.200	-0.218	-0.218	0.000	0.000	0.000	0.000
84	A	761	LEU	0	-0.042	-0.013	31.714	0.005	0.005	0.000	0.000	0.000	0.000
85	A	762	ASP	-1	-0.818	-0.892	30.143	-0.261	-0.261	0.000	0.000	0.000	0.000
86	A	763	VAL	0	-0.020	-0.027	25.607	0.005	0.005	0.000	0.000	0.000	0.000
87	A	764	MET	0	0.004	0.035	23.083	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	765	PRO	0	0.017	0.018	19.578	0.030	0.030	0.000	0.000	0.000	0.000
89	A	766	LYS	1	0.892	0.944	21.476	0.333	0.333	0.000	0.000	0.000	0.000
90	A	767	LEU	0	0.030	0.020	16.490	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	768	ASN	0	-0.051	-0.029	20.416	0.032	0.032	0.000	0.000	0.000	0.000
92	A	769	GLY	0	-0.028	-0.016	23.439	0.021	0.021	0.000	0.000	0.000	0.000
93	A	770	GLN	0	-0.080	-0.042	20.923	0.021	0.021	0.000	0.000	0.000	0.000
94	A	771	ASP	-1	-0.870	-0.947	21.550	-0.415	-0.415	0.000	0.000	0.000	0.000
95	A	772	ALA	0	-0.013	-0.015	17.185	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	773	ALA	0	-0.036	-0.026	17.032	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	774	ALA	0	0.015	0.020	18.331	0.054	0.054	0.000	0.000	0.000	0.000
98	A	775	ASN	0	-0.071	-0.047	19.964	0.070	0.070	0.000	0.000	0.000	0.000
99	A	776	ALA	0	0.022	0.016	22.756	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	777	ALA	0	-0.018	0.003	24.541	0.007	0.007	0.000	0.000	0.000	0.000
101	A	778	LYS	1	0.801	0.866	26.160	0.254	0.254	0.000	0.000	0.000	0.000
102	A	779	VAL	0	-0.016	0.003	29.961	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	780	THR	0	-0.052	-0.036	32.497	0.009	0.009	0.000	0.000	0.000	0.000
104	A	781	VAL	0	0.032	0.024	35.336	0.002	0.002	0.000	0.000	0.000	0.000
105	A	782	VAL	0	-0.022	-0.010	37.477	0.007	0.007	0.000	0.000	0.000	0.000
106	A	783	ALA	0	0.030	0.005	40.685	0.000	0.000	0.000	0.000	0.000	0.000
107	A	784	ASP	-1	-0.815	-0.898	43.813	-0.111	-0.111	0.000	0.000	0.000	0.000
108	A	785	ALA	0	-0.058	-0.043	45.511	0.002	0.002	0.000	0.000	0.000	0.000
109	A	786	LEU	0	-0.032	-0.027	48.355	0.001	0.001	0.000	0.000	0.000	0.000
110	A	787	SER	0	0.015	0.026	51.367	0.005	0.005	0.000	0.000	0.000	0.000
111	A	788	SER	0	0.032	-0.003	53.773	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	789	ASN	0	-0.055	-0.016	57.022	0.001	0.001	0.000	0.000	0.000	0.000
113	A	790	GLN	0	-0.039	-0.017	53.379	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	791	SER	0	-0.010	0.027	54.786	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	792	LYS	1	0.868	0.919	56.723	0.067	0.067	0.000	0.000	0.000	0.000
116	A	793	VAL	0	-0.012	-0.001	59.666	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	794	SER	0	-0.033	-0.021	62.229	0.002	0.002	0.000	0.000	0.000	0.000
118	A	795	VAL	0	-0.014	-0.008	64.887	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	796	ALA	0	0.000	0.006	67.199	0.000	0.000	0.000	0.000	0.000	0.000
120	A	797	GLU	-1	-0.854	-0.896	68.638	-0.053	-0.053	0.000	0.000	0.000	0.000
121	A	798	ASP	-1	-0.853	-0.921	72.249	-0.049	-0.049	0.000	0.000	0.000	0.000
122	A	799	HIS	0	-0.075	-0.052	74.082	0.003	0.003	0.000	0.000	0.000	0.000
123	A	800	VAL	0	0.002	0.011	72.920	0.000	0.000	0.000	0.000	0.000	0.000
124	A	801	LYS	1	0.940	0.974	76.239	0.044	0.044	0.000	0.000	0.000	0.000
125	A	802	ALA	0	0.020	0.006	77.848	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	803	GLY	0	-0.053	-0.022	77.379	0.001	0.001	0.000	0.000	0.000	0.000
127	A	804	GLU	-1	-0.930	-0.945	75.438	-0.046	-0.046	0.000	0.000	0.000	0.000
128	A	805	SER	0	-0.044	-0.030	70.006	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	806	THR	0	0.003	-0.030	68.956	0.000	0.000	0.000	0.000	0.000	0.000
130	A	807	THR	0	-0.027	-0.012	63.619	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	808	VAL	0	-0.005	-0.004	63.124	0.000	0.000	0.000	0.000	0.000	0.000
132	A	809	THR	0	-0.025	-0.020	59.730	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	810	LEU	0	-0.016	-0.015	56.369	0.002	0.002	0.000	0.000	0.000	0.000
134	A	811	VAL	0	-0.022	-0.007	54.375	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	812	ALA	0	0.012	0.004	52.450	0.002	0.002	0.000	0.000	0.000	0.000
136	A	813	LYS	1	0.920	0.949	50.965	0.092	0.092	0.000	0.000	0.000	0.000
137	A	814	ASP	-1	-0.673	-0.803	46.455	-0.110	-0.110	0.000	0.000	0.000	0.000
138	A	815	ALA	0	-0.032	-0.045	49.496	0.003	0.003	0.000	0.000	0.000	0.000
139	A	816	HIS	0	-0.071	-0.042	46.306	0.003	0.003	0.000	0.000	0.000	0.000
140	A	817	GLY	0	0.019	0.024	49.204	0.000	0.000	0.000	0.000	0.000	0.000
141	A	818	ASN	0	-0.078	-0.059	45.016	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	819	ALA	0	-0.008	-0.009	47.414	0.004	0.004	0.000	0.000	0.000	0.000
143	A	820	ILE	0	0.025	0.020	46.856	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	821	SER	0	-0.009	-0.014	45.842	0.004	0.004	0.000	0.000	0.000	0.000
145	A	822	GLY	0	-0.036	-0.024	46.464	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	823	LEU	0	-0.059	-0.023	47.499	0.002	0.002	0.000	0.000	0.000	0.000
147	A	824	SER	0	-0.010	-0.003	50.318	0.003	0.003	0.000	0.000	0.000	0.000
148	A	825	LEU	0	-0.023	-0.009	52.331	0.001	0.001	0.000	0.000	0.000	0.000
149	A	826	SER	0	0.002	-0.007	55.817	0.002	0.002	0.000	0.000	0.000	0.000
150	A	827	ALA	0	0.004	0.002	59.418	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	828	SER	0	-0.009	0.009	62.702	0.002	0.002	0.000	0.000	0.000	0.000
152	A	829	LEU	0	0.045	0.024	65.863	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	830	THR	0	-0.013	-0.005	69.408	0.001	0.001	0.000	0.000	0.000	0.000
154	A	831	GLY	0	0.052	0.022	72.334	0.000	0.000	0.000	0.000	0.000	0.000
155	A	832	THR	0	-0.005	0.003	75.886	0.000	0.000	0.000	0.000	0.000	0.000
156	A	833	ALA	0	0.034	0.018	77.241	0.001	0.001	0.000	0.000	0.000	0.000
157	A	834	SER	0	-0.051	-0.034	73.074	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	835	GLU	-1	-0.897	-0.933	74.209	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	836	GLY	0	0.013	-0.001	75.223	0.001	0.001	0.000	0.000	0.000	0.000
160	A	837	ALA	0	-0.040	-0.002	72.579	0.000	0.000	0.000	0.000	0.000	0.000
161	A	838	THR	0	-0.038	-0.023	68.981	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	839	VAL	0	0.012	-0.013	63.811	0.000	0.000	0.000	0.000	0.000	0.000
163	A	840	SER	0	-0.027	0.000	62.270	0.001	0.001	0.000	0.000	0.000	0.000
164	A	841	SER	0	0.011	0.005	58.498	0.000	0.000	0.000	0.000	0.000	0.000
165	A	842	TRP	0	0.014	0.013	56.758	0.000	0.000	0.000	0.000	0.000	0.000
166	A	843	THR	0	-0.079	-0.049	55.396	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	844	GLU	-1	-0.794	-0.856	49.235	-0.106	-0.106	0.000	0.000	0.000	0.000
168	A	845	LYS	1	0.865	0.921	53.392	0.083	0.083	0.000	0.000	0.000	0.000
169	A	846	GLY	0	0.078	0.052	49.416	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	847	ASP	-1	-0.883	-0.948	47.902	-0.111	-0.111	0.000	0.000	0.000	0.000
171	A	848	GLY	0	-0.016	0.000	49.600	0.003	0.003	0.000	0.000	0.000	0.000
172	A	849	SER	0	-0.048	-0.015	51.083	0.006	0.006	0.000	0.000	0.000	0.000
173	A	850	TYR	0	-0.020	-0.043	50.359	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	851	VAL	0	-0.009	-0.012	56.221	0.002	0.002	0.000	0.000	0.000	0.000
175	A	852	ALA	0	0.016	0.003	59.358	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	853	THR	0	0.018	0.012	62.101	0.001	0.001	0.000	0.000	0.000	0.000
177	A	854	LEU	0	-0.014	0.005	65.721	0.001	0.001	0.000	0.000	0.000	0.000
178	A	855	THR	0	0.020	-0.005	68.220	0.000	0.000	0.000	0.000	0.000	0.000
179	A	856	THR	0	-0.021	-0.020	71.331	0.001	0.001	0.000	0.000	0.000	0.000
180	A	857	GLY	0	0.063	0.036	74.551	0.000	0.000	0.000	0.000	0.000	0.000
181	A	858	GLY	0	0.007	-0.022	77.214	0.000	0.000	0.000	0.000	0.000	0.000
182	A	859	LYS	1	0.777	0.893	79.767	0.039	0.039	0.000	0.000	0.000	0.000
183	A	860	THR	0	0.004	-0.006	79.891	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	861	GLY	0	-0.037	-0.027	80.989	0.001	0.001	0.000	0.000	0.000	0.000
185	A	862	GLU	-1	-0.823	-0.885	76.930	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	863	LEU	0	-0.031	-0.006	72.151	0.001	0.001	0.000	0.000	0.000	0.000
187	A	864	ARG	1	0.879	0.934	69.934	0.046	0.046	0.000	0.000	0.000	0.000
188	A	865	VAL	0	0.024	0.002	65.011	0.000	0.000	0.000	0.000	0.000	0.000
189	A	866	MET	0	-0.042	0.001	62.494	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	867	PRO	0	0.036	0.012	59.543	0.001	0.001	0.000	0.000	0.000	0.000
191	A	868	LEU	0	-0.044	-0.013	59.055	0.000	0.000	0.000	0.000	0.000	0.000
192	A	869	PHE	0	0.068	0.025	49.345	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	870	ASN	0	-0.028	-0.017	50.167	0.002	0.002	0.000	0.000	0.000	0.000
194	A	871	GLY	0	0.010	0.010	54.674	0.002	0.002	0.000	0.000	0.000	0.000
195	A	872	GLN	0	0.013	0.010	56.717	0.004	0.004	0.000	0.000	0.000	0.000
196	A	873	PRO	0	0.005	-0.024	58.444	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	874	ALA	0	0.014	0.021	56.416	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	875	ALA	0	-0.001	-0.014	57.532	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	876	THR	0	-0.023	-0.025	59.920	0.002	0.002	0.000	0.000	0.000	0.000
200	A	877	GLU	-1	-0.903	-0.937	61.937	-0.057	-0.057	0.000	0.000	0.000	0.000
201	A	878	ALA	0	-0.042	-0.021	64.541	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	879	ALA	0	0.037	0.030	66.306	0.001	0.001	0.000	0.000	0.000	0.000
203	A	880	GLN	0	-0.030	-0.035	67.948	0.000	0.000	0.000	0.000	0.000	0.000
204	A	881	LEU	0	-0.006	0.010	71.129	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	882	THR	0	-0.022	-0.030	74.263	0.001	0.001	0.000	0.000	0.000	0.000
206	A	883	VAL	0	-0.027	-0.007	76.160	0.000	0.000	0.000	0.000	0.000	0.000
207	A	884	ILE	0	0.019	0.013	78.569	0.002	0.002	0.000	0.000	0.000	0.000
208	A	885	ALA	0	0.012	-0.011	81.363	0.000	0.000	0.000	0.000	0.000	0.000
209	A	886	GLY	0	0.047	0.009	81.677	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	887	GLU	-1	-0.972	-0.985	82.427	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	888	MET	0	-0.080	-0.034	84.089	0.001	0.001	0.000	0.000	0.000	0.000
212	A	889	SER	0	0.058	0.034	87.906	0.000	0.000	0.000	0.000	0.000	0.000
213	A	890	SER	0	0.006	0.002	89.504	0.001	0.001	0.000	0.000	0.000	0.000
214	A	891	ALA	0	-0.008	-0.008	91.835	0.001	0.001	0.000	0.000	0.000	0.000
215	A	892	ASN	0	-0.023	-0.006	89.470	0.001	0.001	0.000	0.000	0.000	0.000
216	A	893	SER	0	-0.026	-0.004	92.327	0.000	0.000	0.000	0.000	0.000	0.000
217	A	894	THR	0	0.001	-0.003	94.865	0.000	0.000	0.000	0.000	0.000	0.000
218	A	895	LEU	0	-0.022	-0.014	98.681	0.000	0.000	0.000	0.000	0.000	0.000
219	A	896	VAL	0	-0.032	-0.006	101.422	0.000	0.000	0.000	0.000	0.000	0.000
220	A	897	ALA	0	0.029	-0.001	105.113	0.000	0.000	0.000	0.000	0.000	0.000
221	A	898	ASP	-1	-0.811	-0.851	108.019	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	899	ASN	0	0.036	0.020	111.081	0.001	0.001	0.000	0.000	0.000	0.000
223	A	900	LYS	1	0.986	0.986	112.168	0.021	0.021	0.000	0.000	0.000	0.000
224	A	901	THR	0	-0.040	-0.021	113.145	0.000	0.000	0.000	0.000	0.000	0.000
225	A	902	PRO	0	0.021	0.030	113.084	0.000	0.000	0.000	0.000	0.000	0.000
226	A	903	THR	0	0.016	0.007	116.324	0.000	0.000	0.000	0.000	0.000	0.000
227	A	904	VAL	0	0.014	0.009	117.115	0.000	0.000	0.000	0.000	0.000	0.000
228	A	905	LYS	1	0.751	0.869	113.794	0.023	0.023	0.000	0.000	0.000	0.000
229	A	906	THR	0	-0.046	-0.012	116.392	0.000	0.000	0.000	0.000	0.000	0.000
230	A	907	THR	0	0.011	-0.014	112.116	0.000	0.000	0.000	0.000	0.000	0.000
231	A	908	THR	0	-0.089	-0.070	109.703	0.000	0.000	0.000	0.000	0.000	0.000
232	A	909	GLU	-1	-0.942	-0.987	106.430	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	910	LEU	0	-0.029	-0.017	103.702	0.000	0.000	0.000	0.000	0.000	0.000
234	A	911	THR	0	0.023	-0.005	101.848	0.000	0.000	0.000	0.000	0.000	0.000
235	A	912	PHE	0	0.018	-0.004	94.319	0.000	0.000	0.000	0.000	0.000	0.000
236	A	913	THR	0	-0.043	-0.029	96.013	0.000	0.000	0.000	0.000	0.000	0.000
237	A	914	MET	0	0.005	0.026	90.790	0.000	0.000	0.000	0.000	0.000	0.000
238	A	915	LYS	1	0.865	0.924	90.597	0.029	0.029	0.000	0.000	0.000	0.000
239	A	916	ASP	-1	-0.665	-0.795	84.801	-0.036	-0.036	0.000	0.000	0.000	0.000
240	A	917	ALA	0	-0.016	-0.014	84.273	0.001	0.001	0.000	0.000	0.000	0.000
241	A	918	TYR	0	-0.021	-0.005	80.079	0.001	0.001	0.000	0.000	0.000	0.000
242	A	919	GLY	0	-0.007	0.002	86.420	0.001	0.001	0.000	0.000	0.000	0.000
243	A	920	ASN	0	-0.081	-0.039	84.270	0.001	0.001	0.000	0.000	0.000	0.000
244	A	921	PRO	0	-0.009	0.001	88.119	0.000	0.000	0.000	0.000	0.000	0.000
245	A	922	VAL	0	0.029	0.006	86.985	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	923	THR	0	-0.037	-0.025	88.053	0.000	0.000	0.000	0.000	0.000	0.000
247	A	924	GLY	0	-0.019	-0.012	88.241	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	925	LEU	0	-0.044	-0.015	86.694	0.000	0.000	0.000	0.000	0.000	0.000
249	A	926	LYS	1	0.863	0.914	89.358	0.032	0.032	0.000	0.000	0.000	0.000
250	A	927	PRO	0	0.008	0.005	92.012	0.000	0.000	0.000	0.000	0.000	0.000
251	A	928	ASP	-1	-0.767	-0.886	92.131	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	929	ALA	0	-0.021	-0.012	95.090	0.001	0.001	0.000	0.000	0.000	0.000
253	A	930	PRO	0	-0.026	-0.017	98.217	0.000	0.000	0.000	0.000	0.000	0.000
254	A	931	VAL	0	-0.004	0.011	98.181	0.000	0.000	0.000	0.000	0.000	0.000
255	A	932	PHE	0	0.023	0.015	101.155	0.000	0.000	0.000	0.000	0.000	0.000
256	A	933	SER	0	-0.013	-0.005	104.412	0.000	0.000	0.000	0.000	0.000	0.000
257	A	934	GLY	0	0.088	0.035	106.411	0.000	0.000	0.000	0.000	0.000	0.000
258	A	935	ALA	0	0.035	0.027	109.671	0.000	0.000	0.000	0.000	0.000	0.000
259	A	936	ALA	0	0.048	0.038	112.672	0.000	0.000	0.000	0.000	0.000	0.000
260	A	937	SER	0	-0.097	-0.064	108.177	0.000	0.000	0.000	0.000	0.000	0.000
261	A	938	THR	0	-0.056	-0.060	110.127	0.000	0.000	0.000	0.000	0.000	0.000
262	A	939	GLY	0	0.013	0.015	112.272	0.000	0.000	0.000	0.000	0.000	0.000
263	A	940	SER	0	0.000	0.006	113.025	0.000	0.000	0.000	0.000	0.000	0.000
264	A	941	GLU	-1	-0.844	-0.902	112.615	-0.022	-0.022	0.000	0.000	0.000	0.000
265	A	942	ARG	1	0.907	0.951	105.717	0.025	0.025	0.000	0.000	0.000	0.000
266	A	943	PRO	0	-0.022	-0.008	108.523	0.000	0.000	0.000	0.000	0.000	0.000
267	A	944	SER	0	-0.012	0.002	105.837	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	945	ALA	0	0.024	0.006	103.197	0.000	0.000	0.000	0.000	0.000	0.000
269	A	946	GLY	0	0.028	0.031	103.694	0.000	0.000	0.000	0.000	0.000	0.000
270	A	947	ASN	0	-0.016	-0.016	98.863	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	948	TRP	0	-0.012	0.010	97.326	0.001	0.001	0.000	0.000	0.000	0.000
272	A	949	THR	0	-0.048	-0.028	98.124	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	950	GLU	-1	-0.749	-0.841	92.786	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	951	LYS	1	0.896	0.950	97.064	0.026	0.026	0.000	0.000	0.000	0.000
275	A	952	GLY	0	0.021	0.010	97.276	0.001	0.001	0.000	0.000	0.000	0.000
276	A	953	ASN	0	0.016	0.008	90.302	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	954	GLY	0	0.075	0.045	92.793	0.000	0.000	0.000	0.000	0.000	0.000
278	A	955	VAL	0	-0.080	-0.041	93.408	0.000	0.000	0.000	0.000	0.000	0.000
279	A	956	TYR	0	-0.021	-0.036	91.339	0.000	0.000	0.000	0.000	0.000	0.000
280	A	957	VAL	0	-0.003	-0.011	98.138	0.000	0.000	0.000	0.000	0.000	0.000
281	A	958	SER	0	-0.004	-0.019	101.637	0.000	0.000	0.000	0.000	0.000	0.000
282	A	959	THR	0	0.018	0.017	103.660	0.000	0.000	0.000	0.000	0.000	0.000
283	A	960	LEU	0	-0.017	0.008	107.003	0.000	0.000	0.000	0.000	0.000	0.000
284	A	961	THR	0	0.018	-0.003	108.063	0.001	0.001	0.000	0.000	0.000	0.000
285	A	962	LEU	0	-0.015	-0.008	110.473	0.000	0.000	0.000	0.000	0.000	0.000
286	A	963	GLY	0	0.069	0.022	112.825	0.000	0.000	0.000	0.000	0.000	0.000
287	A	964	SER	0	-0.019	-0.034	113.652	0.000	0.000	0.000	0.000	0.000	0.000
288	A	965	ALA	0	-0.015	0.014	115.062	0.000	0.000	0.000	0.000	0.000	0.000
289	A	966	ALA	0	0.020	0.008	116.115	0.000	0.000	0.000	0.000	0.000	0.000
290	A	967	GLY	0	-0.007	-0.011	116.547	0.000	0.000	0.000	0.000	0.000	0.000
291	A	968	GLN	0	-0.056	-0.037	111.165	0.000	0.000	0.000	0.000	0.000	0.000
292	A	969	LEU	0	-0.038	-0.012	108.660	0.000	0.000	0.000	0.000	0.000	0.000
293	A	970	SER	0	-0.005	0.000	104.819	0.000	0.000	0.000	0.000	0.000	0.000
294	A	971	VAL	0	0.031	0.004	103.047	0.000	0.000	0.000	0.000	0.000	0.000
295	A	972	MET	0	-0.010	0.018	97.820	0.000	0.000	0.000	0.000	0.000	0.000
296	A	973	PRO	0	0.027	0.020	97.712	0.000	0.000	0.000	0.000	0.000	0.000
297	A	974	ARG	1	0.854	0.933	93.938	0.031	0.031	0.000	0.000	0.000	0.000
298	A	975	VAL	0	0.077	0.029	89.450	0.000	0.000	0.000	0.000	0.000	0.000
299	A	976	ASN	0	0.005	0.015	86.799	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	977	GLY	0	-0.006	-0.004	88.354	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	978	GLN	0	0.003	0.001	86.322	0.001	0.001	0.000	0.000	0.000	0.000
302	A	979	ASN	0	-0.016	-0.037	91.048	0.000	0.000	0.000	0.000	0.000	0.000
303	A	980	ALA	0	0.040	0.018	93.160	0.000	0.000	0.000	0.000	0.000	0.000
304	A	981	VAL	0	-0.001	-0.019	94.289	0.000	0.000	0.000	0.000	0.000	0.000
305	A	982	ALA	0	0.022	0.016	95.547	0.000	0.000	0.000	0.000	0.000	0.000
306	A	983	GLN	0	-0.054	-0.039	96.574	0.001	0.001	0.000	0.000	0.000	0.000
307	A	984	PRO	0	-0.023	0.005	100.211	0.000	0.000	0.000	0.000	0.000	0.000
308	A	985	LEU	0	0.043	0.031	102.208	0.000	0.000	0.000	0.000	0.000	0.000
309	A	986	VAL	0	-0.029	-0.022	104.818	0.000	0.000	0.000	0.000	0.000	0.000
310	A	987	LEU	0	-0.023	0.000	108.231	0.000	0.000	0.000	0.000	0.000	0.000
311	A	988	ASN	0	-0.028	-0.030	111.360	0.000	0.000	0.000	0.000	0.000	0.000
312	A	989	VAL	0	0.021	0.025	113.654	0.000	0.000	0.000	0.000	0.000	0.000
313	A	990	ALA	0	0.048	0.027	116.295	0.000	0.000	0.000	0.000	0.000	0.000
314	A	991	GLY	0	0.033	0.009	120.084	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:678:PHE)