FMO DATABASE

FMODB ID: ZVLMN

Calculation Name: 2E8G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E8G

Chain ID: A

ChEMBL ID:

UniProt ID: O58271

Base Structure: X-ray

Registration Date: 2023-09-23

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3053848.277798
FMO2-HF: Nuclear repulsion	2960767.841971
FMO2-HF: Total energy	-93080.435827
FMO2-MP2: Total energy	-93355.745958

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.
-12.941	-6.408	4.248	-4.045	-6.734	-0.031

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 : -0.035 / q_NPA : -0.019

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	ASP	-1	-0.728	-0.828	3.162	-3.008	-0.783	0.141	-0.979	-1.387	-0.001
4	A	4	THR	0	-0.014	-0.023	4.770	0.541	0.702	-0.001	-0.008	-0.151	0.000
5	A	5	SER	0	-0.085	-0.044	6.932	0.343	0.343	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.837	0.888	8.429	0.431	0.431	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.718	-0.809	9.523	-0.582	-0.582	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.001	-0.041	11.120	0.054	0.054	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.754	0.847	10.972	0.435	0.435	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.010	0.004	10.831	0.043	0.043	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.021	0.023	13.626	0.052	0.052	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.001	-0.006	16.269	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.009	0.011	17.782	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.797	-0.870	16.346	-0.212	-0.212	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.837	0.899	19.551	0.162	0.162	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.053	-0.039	22.114	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.016	0.011	22.096	0.016	0.016	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.813	-0.888	21.994	-0.120	-0.120	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.032	-0.004	25.858	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.025	0.024	27.625	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.001	-0.001	26.405	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.975	0.992	29.992	0.069	0.069	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.048	-0.037	31.786	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.014	-0.009	32.870	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.865	-0.939	32.605	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.009	0.022	35.910	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.006	0.023	37.884	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.854	0.935	39.649	0.053	0.053	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.033	0.018	41.490	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.908	0.929	43.239	0.043	0.043	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.041	0.022	43.992	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.018	0.019	44.061	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.021	-0.014	36.497	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.792	-0.880	37.672	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.823	0.920	36.619	0.053	0.053	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.917	0.956	32.721	0.076	0.076	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.860	0.903	32.636	0.087	0.087	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.002	-0.026	31.937	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.030	-0.023	30.820	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.075	-0.034	28.858	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.017	0.020	27.641	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.034	0.020	25.972	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.843	0.904	24.794	0.078	0.078	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.826	-0.903	23.803	-0.139	-0.139	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.026	0.006	21.480	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.004	0.008	19.623	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.010	-0.003	18.057	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	48	ASH	0	-0.032	-0.052	16.239	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.015	0.008	14.865	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.030	-0.027	13.962	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.015	-0.011	12.072	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.013	-0.002	10.341	-0.115	-0.115	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.846	0.900	9.243	0.080	0.080	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.045	-0.008	8.210	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.008	-0.007	6.655	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.056	-0.038	2.574	-1.078	-0.252	2.897	-0.995	-2.727	-0.003
57	A	57	ILE	0	0.009	0.019	2.617	-7.838	-4.973	1.206	-1.911	-2.160	-0.026
58	A	58	ASP	-1	-0.743	-0.867	3.824	1.221	1.592	0.006	-0.143	-0.234	-0.001
59	A	59	PRO	0	-0.037	-0.018	5.843	0.143	0.143	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.781	-0.920	8.488	0.209	0.209	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.927	-0.963	8.150	-0.729	-0.729	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.069	-0.035	8.369	0.078	0.078	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.054	-0.023	11.608	0.082	0.082	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.831	-0.916	14.613	-0.198	-0.198	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.009	0.004	12.436	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.001	-0.014	14.485	0.043	0.043	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.077	0.047	12.482	0.043	0.043	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.001	0.012	15.160	0.050	0.050	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.809	0.897	17.687	0.294	0.294	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.765	-0.856	20.208	-0.183	-0.183	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.003	0.009	17.629	0.024	0.024	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.868	0.904	21.189	0.205	0.205	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.968	-0.962	23.948	-0.139	-0.139	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.857	0.922	23.445	0.184	0.184	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.018	0.004	25.731	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.886	0.934	26.572	0.149	0.149	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.048	0.018	29.642	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.033	-0.026	28.115	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.002	0.004	30.946	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.821	-0.889	33.882	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.029	0.000	34.666	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.021	-0.028	33.923	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.003	0.005	37.517	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.006	0.010	38.099	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.887	-0.952	36.290	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.823	-0.908	37.863	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.024	-0.012	34.170	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.002	-0.002	37.409	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	HIS	0	0.066	0.026	39.552	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.809	0.893	42.149	0.056	0.056	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.011	-0.013	38.806	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.014	-0.010	41.899	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.057	-0.026	44.646	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.061	-0.019	45.824	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.001	0.010	46.499	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.056	-0.022	48.542	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.850	0.912	50.797	0.028	0.028	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.865	-0.936	46.860	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.741	-0.872	46.586	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.846	0.900	44.722	0.036	0.036	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.811	-0.884	43.018	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.912	0.954	40.642	0.044	0.044	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.057	-0.038	40.385	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.776	-0.879	40.015	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.804	-0.885	36.165	-0.057	-0.057	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.035	-0.029	35.785	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.001	0.000	35.160	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.016	0.016	34.803	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.835	0.892	31.378	0.059	0.059	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.006	0.001	30.327	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.863	0.932	30.678	0.053	0.053	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.016	-0.001	24.408	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.022	0.010	24.963	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.006	0.004	25.742	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.013	-0.001	25.765	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.017	-0.018	21.559	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.002	0.001	21.268	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.007	-0.010	21.745	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.019	-0.006	22.684	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.005	0.008	16.326	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.733	-0.862	16.931	-0.209	-0.209	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.847	0.925	17.333	0.117	0.117	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.789	0.882	17.573	0.197	0.197	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.018	-0.001	11.819	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.886	0.931	13.227	0.182	0.182	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.076	-0.020	15.494	0.047	0.047	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.039	0.028	11.198	0.054	0.054	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.790	0.882	4.636	-3.519	-3.434	-0.001	-0.009	-0.075	0.000
129	A	129	ILE	0	-0.018	-0.010	9.373	0.075	0.075	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.022	-0.003	11.008	-0.096	-0.096	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.756	-0.850	13.083	-0.049	-0.049	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	0.016	16.899	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.036	-0.022	19.059	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.026	-0.009	14.907	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.014	-0.009	18.047	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.015	-0.010	18.914	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.761	-0.834	22.559	-0.128	-0.128	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.007	-0.012	24.651	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.003	0.007	26.947	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.026	0.000	29.807	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.026	0.007	32.995	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.900	-0.937	36.140	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.038	-0.018	39.904	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.009	0.009	41.715	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.007	-0.006	44.818	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.015	-0.015	44.497	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.027	0.020	46.705	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.835	0.912	46.986	0.019	0.019	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.010	-0.004	43.659	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.001	-0.019	47.154	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.011	-0.007	47.765	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.021	0.019	45.358	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.845	-0.912	47.386	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.871	0.933	44.971	0.016	0.016	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.002	0.003	40.376	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.031	0.006	43.066	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.016	0.005	42.365	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.035	-0.035	40.559	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.040	0.018	41.661	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.000	0.004	37.382	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ASN	0	0.036	0.020	38.927	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.006	-0.024	32.729	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.041	0.021	34.482	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.967	-0.972	32.389	-0.069	-0.069	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.867	0.925	31.019	0.069	0.069	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.017	0.013	36.935	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.064	-0.033	34.453	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.054	0.036	37.909	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.042	-0.010	35.787	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.003	0.011	37.677	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.009	0.001	37.539	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.070	0.028	37.874	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.712	-0.804	39.991	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.009	-0.006	41.814	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.056	-0.051	43.662	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.009	0.013	40.522	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.780	0.875	43.683	0.017	0.017	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.869	-0.947	44.512	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.071	0.051	44.768	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.074	-0.036	41.251	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.898	0.944	37.624	0.019	0.019	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.007	0.009	36.351	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.027	0.011	30.692	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.008	-0.002	31.887	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.040	0.023	27.267	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.030	-0.017	27.562	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.005	-0.014	25.643	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.017	-0.008	25.874	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.010	-0.001	28.705	0.006	0.006	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.911	0.957	32.140	0.049	0.049	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.003	-0.003	35.058	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	PHE	0	-0.009	-0.005	36.154	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.041	-0.021	40.591	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.107	0.066	43.127	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.063	-0.028	41.550	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.012	-0.011	37.118	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.007	0.007	35.356	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.789	-0.915	34.118	-0.063	-0.063	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.007	0.005	31.364	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.045	-0.008	30.191	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.041	0.012	31.895	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.014	0.011	27.607	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.017	-0.009	31.847	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.030	0.021	31.876	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.012	-0.008	33.929	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.951	-0.957	36.890	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.028	-0.010	37.701	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.049	-0.032	36.305	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.018	0.009	32.001	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.831	0.896	36.482	0.014	0.014	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.010	0.005	38.246	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.004	32.720	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.862	0.937	33.752	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.059	0.005	32.795	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.801	-0.879	32.488	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.009	0.000	33.506	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.032	0.024	32.574	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.020	-0.002	29.775	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.008	-0.008	23.221	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.030	-0.007	27.109	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.799	0.880	27.940	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.002	-0.011	29.251	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.023	-0.008	27.852	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.023	0.020	28.119	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.050	0.018	23.306	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.864	-0.949	25.929	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.035	-0.022	28.507	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.018	-0.003	23.113	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASN	0	0.011	0.007	25.408	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.919	-0.953	26.657	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.003	-0.010	24.837	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.817	0.886	20.687	0.040	0.040	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.053	0.018	23.371	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.023	-0.005	25.763	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.016	-0.002	20.309	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.830	-0.906	19.242	-0.128	-0.128	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.001	0.016	22.245	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.059	-0.032	23.087	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.008	-0.002	17.987	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.802	0.903	21.856	0.098	0.098	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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