FMO DATABASE

FMODB ID: 6Y66Z

Calculation Name: 5E8L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E8L

Chain ID: A

ChEMBL ID:

UniProt ID: P34802

Base Structure: X-ray

Registration Date: 2023-09-20

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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3670386.419853
FMO2-HF: Nuclear repulsion	3563933.087608
FMO2-HF: Total energy	-106453.332245
FMO2-MP2: Total energy	-106761.131556

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:9:SER)

Summations of interaction energy for fragment #1(A:9:SER)

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.
-0.591	0.511	-0.013	-0.44	-0.649	0

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.014

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].
3	A	11	ASP	-1	-0.783	-0.903	3.849	-1.960	-0.858	-0.013	-0.440	-0.649
4	A	12	PHE	0	0.009	0.002	6.420	0.456	0.456	0.000	0.000	0.000
5	A	13	MET	0	0.001	0.000	9.536	0.179	0.179	0.000	0.000	0.000
6	A	14	SER	0	0.050	0.016	8.977	0.142	0.142	0.000	0.000	0.000
7	A	15	TYR	0	-0.046	-0.020	9.896	0.160	0.160	0.000	0.000	0.000
8	A	16	ILE	0	-0.029	-0.018	11.561	0.141	0.141	0.000	0.000	0.000
9	A	17	ILE	0	-0.008	-0.001	14.193	0.086	0.086	0.000	0.000	0.000
10	A	18	THR	0	-0.012	-0.003	12.970	0.064	0.064	0.000	0.000	0.000
11	A	19	LYS	1	0.794	0.879	13.905	0.452	0.452	0.000	0.000	0.000
12	A	20	ALA	0	0.021	0.013	17.220	0.055	0.055	0.000	0.000	0.000
13	A	21	GLU	-1	-0.984	-0.987	17.681	-0.281	-0.281	0.000	0.000	0.000
14	A	22	LEU	0	0.002	0.007	18.675	0.036	0.036	0.000	0.000	0.000
15	A	23	VAL	0	0.018	-0.002	21.034	0.030	0.030	0.000	0.000	0.000
16	A	24	ASN	0	-0.004	-0.017	22.974	0.036	0.036	0.000	0.000	0.000
17	A	25	LYS	1	0.964	0.992	22.296	0.193	0.193	0.000	0.000	0.000
18	A	26	ALA	0	0.015	0.015	25.453	0.015	0.015	0.000	0.000	0.000
19	A	27	LEU	0	0.006	-0.003	27.226	0.012	0.012	0.000	0.000	0.000
20	A	28	ASP	-1	-0.870	-0.913	29.133	-0.095	-0.095	0.000	0.000	0.000
21	A	29	SER	0	-0.075	-0.043	29.452	0.009	0.009	0.000	0.000	0.000
22	A	30	ALA	0	-0.013	0.009	31.455	0.008	0.008	0.000	0.000	0.000
23	A	31	VAL	0	0.014	0.013	33.201	0.007	0.007	0.000	0.000	0.000
24	A	32	PRO	0	0.052	0.055	35.769	-0.001	-0.001	0.000	0.000	0.000
25	A	33	LEU	0	-0.006	-0.011	37.107	0.003	0.003	0.000	0.000	0.000
26	A	34	ARG	1	0.925	0.938	40.114	0.054	0.054	0.000	0.000	0.000
27	A	35	GLU	-1	-0.817	-0.894	43.393	-0.053	-0.053	0.000	0.000	0.000
28	A	36	PRO	0	-0.020	0.012	46.436	0.001	0.001	0.000	0.000	0.000
29	A	37	LEU	0	0.043	0.002	43.844	-0.002	-0.002	0.000	0.000	0.000
30	A	38	LYS	1	0.921	0.984	44.289	0.047	0.047	0.000	0.000	0.000
31	A	39	ILE	0	0.032	0.013	43.693	-0.002	-0.002	0.000	0.000	0.000
32	A	40	HIS	1	0.861	0.900	39.953	0.059	0.059	0.000	0.000	0.000
33	A	41	GLU	-1	-0.932	-0.972	39.686	-0.063	-0.063	0.000	0.000	0.000
34	A	42	ALA	0	0.010	0.013	39.807	-0.004	-0.004	0.000	0.000	0.000
35	A	43	MET	0	-0.002	0.002	37.934	-0.004	-0.004	0.000	0.000	0.000
36	A	44	ARG	1	0.788	0.856	33.846	0.085	0.085	0.000	0.000	0.000
37	A	45	TYR	0	-0.100	-0.038	34.816	-0.007	-0.007	0.000	0.000	0.000
38	A	46	SER	0	0.039	0.008	34.912	-0.003	-0.003	0.000	0.000	0.000
39	A	47	LEU	0	0.017	0.029	31.542	-0.007	-0.007	0.000	0.000	0.000
40	A	48	LEU	0	-0.005	0.003	30.238	-0.012	-0.012	0.000	0.000	0.000
41	A	49	ALA	0	0.010	0.028	30.721	-0.004	-0.004	0.000	0.000	0.000
42	A	50	GLY	0	0.033	0.020	26.661	-0.006	-0.006	0.000	0.000	0.000
43	A	51	GLY	0	0.010	-0.008	25.283	0.011	0.011	0.000	0.000	0.000
44	A	52	LYS	1	0.948	0.965	20.968	0.174	0.174	0.000	0.000	0.000
45	A	53	ARG	1	0.764	0.871	20.995	0.140	0.140	0.000	0.000	0.000
46	A	54	VAL	0	0.067	0.020	20.210	-0.007	-0.007	0.000	0.000	0.000
47	A	55	ARG	1	0.941	0.979	21.804	0.123	0.123	0.000	0.000	0.000
48	A	56	PRO	0	0.025	0.020	23.474	0.001	0.001	0.000	0.000	0.000
49	A	57	VAL	0	-0.004	-0.002	17.172	-0.002	-0.002	0.000	0.000	0.000
50	A	58	LEU	0	-0.003	0.000	18.918	-0.010	-0.010	0.000	0.000	0.000
51	A	59	CYS	0	-0.061	-0.014	20.535	0.012	0.012	0.000	0.000	0.000
52	A	60	ILE	0	0.017	-0.001	17.804	0.011	0.011	0.000	0.000	0.000
53	A	61	ALA	0	0.004	0.009	16.408	0.004	0.004	0.000	0.000	0.000
54	A	62	ALA	0	-0.025	-0.005	17.457	0.016	0.016	0.000	0.000	0.000
55	A	63	CYS	0	-0.027	0.012	20.158	0.021	0.021	0.000	0.000	0.000
56	A	64	GLU	-1	-0.820	-0.899	14.843	-0.307	-0.307	0.000	0.000	0.000
57	A	65	LEU	0	-0.069	-0.037	15.805	0.019	0.019	0.000	0.000	0.000
58	A	66	VAL	0	-0.055	-0.027	17.195	0.020	0.020	0.000	0.000	0.000
59	A	67	GLY	0	-0.033	-0.012	18.807	0.013	0.013	0.000	0.000	0.000
60	A	68	GLY	0	0.020	0.017	19.776	0.003	0.003	0.000	0.000	0.000
61	A	69	GLU	-1	-0.954	-0.982	19.106	-0.109	-0.109	0.000	0.000	0.000
62	A	70	GLU	-1	-0.846	-0.936	16.685	-0.289	-0.289	0.000	0.000	0.000
63	A	71	SER	0	-0.029	-0.022	19.413	0.002	0.002	0.000	0.000	0.000
64	A	72	THR	0	0.030	0.013	22.923	0.010	0.010	0.000	0.000	0.000
65	A	73	ALA	0	0.040	0.011	22.429	0.007	0.007	0.000	0.000	0.000
66	A	74	MET	0	-0.028	-0.004	22.685	-0.009	-0.009	0.000	0.000	0.000
67	A	75	PRO	0	0.054	0.041	25.270	-0.003	-0.003	0.000	0.000	0.000
68	A	76	ALA	0	0.050	0.015	26.942	0.003	0.003	0.000	0.000	0.000
69	A	77	ALA	0	-0.006	0.001	24.158	0.000	0.000	0.000	0.000	0.000
70	A	78	CYS	0	-0.043	-0.035	26.095	-0.005	-0.005	0.000	0.000	0.000
71	A	79	ALA	0	0.054	0.035	28.684	0.003	0.003	0.000	0.000	0.000
72	A	80	VAL	0	0.005	-0.004	26.818	0.003	0.003	0.000	0.000	0.000
73	A	81	GLU	-1	-0.838	-0.921	27.391	-0.150	-0.150	0.000	0.000	0.000
74	A	82	MET	0	-0.026	0.000	29.376	0.004	0.004	0.000	0.000	0.000
75	A	83	ILE	0	0.034	0.029	32.868	0.005	0.005	0.000	0.000	0.000
76	A	84	HIS	0	-0.028	-0.008	28.439	0.004	0.004	0.000	0.000	0.000
77	A	85	THR	0	-0.047	-0.025	31.844	0.002	0.002	0.000	0.000	0.000
78	A	86	MET	0	0.002	0.008	33.806	0.002	0.002	0.000	0.000	0.000
79	A	87	SER	0	-0.036	-0.030	34.350	0.003	0.003	0.000	0.000	0.000
80	A	88	LEU	0	-0.046	-0.022	31.634	0.001	0.001	0.000	0.000	0.000
81	A	89	ILE	0	-0.049	-0.023	36.278	0.003	0.003	0.000	0.000	0.000
82	A	90	HIS	0	-0.045	-0.041	39.212	0.003	0.003	0.000	0.000	0.000
83	A	91	ASP	-1	-0.760	-0.859	37.561	-0.069	-0.069	0.000	0.000	0.000
84	A	92	ASP	-1	-0.858	-0.915	38.239	-0.079	-0.079	0.000	0.000	0.000
85	A	93	LEU	0	-0.038	-0.010	41.125	0.002	0.002	0.000	0.000	0.000
86	A	94	PRO	0	0.075	0.030	44.652	0.000	0.000	0.000	0.000	0.000
87	A	95	CYS	0	-0.137	-0.079	46.785	0.001	0.001	0.000	0.000	0.000
88	A	96	MET	0	-0.007	0.017	43.172	0.003	0.003	0.000	0.000	0.000
89	A	97	ASP	-1	-0.877	-0.910	39.566	-0.067	-0.067	0.000	0.000	0.000
90	A	98	ASN	0	-0.130	-0.066	42.973	0.001	0.001	0.000	0.000	0.000
91	A	99	ASP	-1	-0.850	-0.917	39.389	-0.072	-0.072	0.000	0.000	0.000
92	A	100	ASP	-1	-0.766	-0.866	41.815	-0.058	-0.058	0.000	0.000	0.000
93	A	101	LEU	0	-0.096	-0.050	38.056	-0.002	-0.002	0.000	0.000	0.000
94	A	102	ARG	1	0.917	0.946	33.518	0.086	0.086	0.000	0.000	0.000
95	A	103	ARG	1	0.782	0.870	27.916	0.139	0.139	0.000	0.000	0.000
96	A	104	GLY	0	0.014	0.018	32.514	-0.005	-0.005	0.000	0.000	0.000
97	A	105	LYS	1	0.959	0.977	34.971	0.097	0.097	0.000	0.000	0.000
98	A	106	PRO	0	0.043	0.021	36.963	-0.002	-0.002	0.000	0.000	0.000
99	A	107	THR	0	0.012	0.015	38.524	-0.003	-0.003	0.000	0.000	0.000
100	A	108	ASN	0	-0.021	-0.035	38.834	0.006	0.006	0.000	0.000	0.000
101	A	109	HIS	0	0.049	0.007	41.126	0.004	0.004	0.000	0.000	0.000
102	A	110	LYS	1	0.796	0.896	43.577	0.058	0.058	0.000	0.000	0.000
103	A	111	VAL	0	-0.085	-0.018	41.470	0.002	0.002	0.000	0.000	0.000
104	A	112	PHE	0	-0.046	-0.033	40.974	0.003	0.003	0.000	0.000	0.000
105	A	113	GLY	0	0.055	0.044	46.266	0.003	0.003	0.000	0.000	0.000
106	A	114	GLU	-1	-0.871	-0.970	46.877	-0.048	-0.048	0.000	0.000	0.000
107	A	115	ASP	-1	-0.881	-0.932	47.824	-0.047	-0.047	0.000	0.000	0.000
108	A	116	VAL	0	-0.044	-0.042	44.922	-0.001	-0.001	0.000	0.000	0.000
109	A	117	ALA	0	0.019	0.027	43.569	-0.002	-0.002	0.000	0.000	0.000
110	A	118	VAL	0	0.037	0.017	43.515	-0.002	-0.002	0.000	0.000	0.000
111	A	119	LEU	0	0.003	0.005	44.915	-0.001	-0.001	0.000	0.000	0.000
112	A	120	ALA	0	0.000	-0.010	41.181	-0.001	-0.001	0.000	0.000	0.000
113	A	121	GLY	0	0.005	0.003	40.176	-0.003	-0.003	0.000	0.000	0.000
114	A	122	ASP	-1	-0.854	-0.936	40.738	-0.054	-0.054	0.000	0.000	0.000
115	A	123	ALA	0	-0.047	-0.020	42.142	0.000	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.006	-0.014	35.507	-0.002	-0.002	0.000	0.000	0.000
117	A	125	LEU	0	0.001	0.010	37.385	-0.003	-0.003	0.000	0.000	0.000
118	A	126	SER	0	-0.040	-0.037	38.731	0.000	0.000	0.000	0.000	0.000
119	A	127	PHE	0	-0.006	-0.005	35.129	-0.001	-0.001	0.000	0.000	0.000
120	A	128	ALA	0	0.010	0.010	34.548	-0.002	-0.002	0.000	0.000	0.000
121	A	129	PHE	0	-0.026	-0.021	35.016	-0.002	-0.002	0.000	0.000	0.000
122	A	130	GLU	-1	-0.912	-0.944	37.427	-0.055	-0.055	0.000	0.000	0.000
123	A	131	HIS	0	-0.019	-0.002	31.342	-0.004	-0.004	0.000	0.000	0.000
124	A	132	LEU	0	-0.007	-0.006	31.155	-0.001	-0.001	0.000	0.000	0.000
125	A	133	ALA	0	-0.035	-0.012	33.634	0.001	0.001	0.000	0.000	0.000
126	A	134	SER	0	-0.050	-0.034	36.598	0.004	0.004	0.000	0.000	0.000
127	A	135	ALA	0	-0.027	-0.008	32.458	0.001	0.001	0.000	0.000	0.000
128	A	136	THR	0	-0.047	-0.040	29.975	-0.006	-0.006	0.000	0.000	0.000
129	A	137	SER	0	0.003	0.015	29.353	0.004	0.004	0.000	0.000	0.000
130	A	138	SER	0	-0.001	-0.016	32.071	0.002	0.002	0.000	0.000	0.000
131	A	139	ASP	-1	-0.929	-0.973	31.918	-0.043	-0.043	0.000	0.000	0.000
132	A	140	VAL	0	-0.049	-0.012	26.495	0.003	0.003	0.000	0.000	0.000
133	A	141	VAL	0	-0.008	0.009	28.726	0.002	0.002	0.000	0.000	0.000
134	A	142	SER	0	-0.003	0.002	31.289	0.001	0.001	0.000	0.000	0.000
135	A	143	PRO	0	0.099	0.018	34.517	-0.002	-0.002	0.000	0.000	0.000
136	A	144	VAL	0	-0.008	-0.002	36.450	-0.001	-0.001	0.000	0.000	0.000
137	A	145	ARG	1	0.822	0.902	28.688	0.043	0.043	0.000	0.000	0.000
138	A	146	VAL	0	0.060	0.039	33.078	-0.003	-0.003	0.000	0.000	0.000
139	A	147	VAL	0	-0.012	-0.008	34.534	-0.002	-0.002	0.000	0.000	0.000
140	A	148	ARG	1	0.826	0.894	33.013	0.040	0.040	0.000	0.000	0.000
141	A	149	ALA	0	0.015	0.008	31.848	-0.002	-0.002	0.000	0.000	0.000
142	A	150	VAL	0	0.015	0.009	33.371	-0.003	-0.003	0.000	0.000	0.000
143	A	151	GLY	0	0.012	0.003	36.286	-0.001	-0.001	0.000	0.000	0.000
144	A	152	GLU	-1	-0.807	-0.886	32.848	-0.055	-0.055	0.000	0.000	0.000
145	A	153	LEU	0	-0.011	0.005	31.941	-0.002	-0.002	0.000	0.000	0.000
146	A	154	ALA	0	0.004	-0.007	34.449	-0.001	-0.001	0.000	0.000	0.000
147	A	155	LYS	1	0.833	0.905	37.055	0.043	0.043	0.000	0.000	0.000
148	A	156	ALA	0	-0.012	0.004	33.469	0.000	0.000	0.000	0.000	0.000
149	A	157	ILE	0	0.006	0.000	35.505	-0.002	-0.002	0.000	0.000	0.000
150	A	158	GLY	0	0.044	0.033	37.421	0.001	0.001	0.000	0.000	0.000
151	A	159	THR	0	-0.007	-0.025	40.374	-0.001	-0.001	0.000	0.000	0.000
152	A	160	GLU	-1	-0.882	-0.929	39.415	-0.040	-0.040	0.000	0.000	0.000
153	A	161	GLY	0	0.012	-0.007	36.689	-0.001	-0.001	0.000	0.000	0.000
154	A	162	LEU	0	-0.024	-0.011	34.627	0.001	0.001	0.000	0.000	0.000
155	A	163	VAL	0	0.023	0.017	36.995	0.001	0.001	0.000	0.000	0.000
156	A	164	ALA	0	-0.005	-0.001	40.424	0.002	0.002	0.000	0.000	0.000
157	A	165	GLY	0	0.016	-0.002	38.049	0.001	0.001	0.000	0.000	0.000
158	A	166	GLN	0	-0.059	-0.068	38.449	0.000	0.000	0.000	0.000	0.000
159	A	167	VAL	0	-0.041	-0.012	40.607	0.001	0.001	0.000	0.000	0.000
160	A	168	VAL	0	0.000	0.006	42.012	0.002	0.002	0.000	0.000	0.000
161	A	169	ASP	-1	-0.923	-0.962	38.720	-0.062	-0.062	0.000	0.000	0.000
162	A	170	ILE	0	0.006	-0.009	41.978	0.000	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.051	-0.011	45.544	0.003	0.003	0.000	0.000	0.000
164	A	180	VAL	0	0.009	-0.008	44.280	0.000	0.000	0.000	0.000	0.000
165	A	181	GLY	0	0.014	0.000	43.029	0.001	0.001	0.000	0.000	0.000
166	A	182	LEU	0	0.007	0.000	35.937	-0.001	-0.001	0.000	0.000	0.000
167	A	183	GLU	-1	-0.905	-0.949	38.530	-0.037	-0.037	0.000	0.000	0.000
168	A	184	HIS	0	0.008	0.008	39.983	-0.001	-0.001	0.000	0.000	0.000
169	A	185	LEU	0	-0.006	0.001	35.364	-0.002	-0.002	0.000	0.000	0.000
170	A	186	GLU	-1	-0.896	-0.959	34.123	-0.054	-0.054	0.000	0.000	0.000
171	A	187	PHE	0	-0.006	0.009	35.510	-0.003	-0.003	0.000	0.000	0.000
172	A	188	ILE	0	0.035	0.018	36.697	-0.003	-0.003	0.000	0.000	0.000
173	A	189	HIS	0	0.029	0.021	31.979	-0.005	-0.005	0.000	0.000	0.000
174	A	190	LEU	0	-0.008	-0.020	31.575	-0.006	-0.006	0.000	0.000	0.000
175	A	191	HIS	0	-0.082	-0.026	33.450	0.000	0.000	0.000	0.000	0.000
176	A	192	LYS	1	0.857	0.928	34.590	0.070	0.070	0.000	0.000	0.000
177	A	193	THR	0	-0.068	-0.020	28.244	-0.003	-0.003	0.000	0.000	0.000
178	A	194	ALA	0	-0.022	-0.017	28.744	-0.007	-0.007	0.000	0.000	0.000
179	A	195	ALA	0	0.091	0.070	29.518	-0.002	-0.002	0.000	0.000	0.000
180	A	196	LEU	0	0.045	0.017	29.935	-0.001	-0.001	0.000	0.000	0.000
181	A	197	LEU	0	-0.020	-0.002	23.839	-0.008	-0.008	0.000	0.000	0.000
182	A	198	GLU	-1	-0.820	-0.886	26.178	-0.070	-0.070	0.000	0.000	0.000
183	A	199	ALA	0	0.007	0.010	28.168	0.001	0.001	0.000	0.000	0.000
184	A	200	SER	0	-0.025	-0.024	25.080	-0.003	-0.003	0.000	0.000	0.000
185	A	201	ALA	0	0.018	0.010	23.542	-0.004	-0.004	0.000	0.000	0.000
186	A	202	VAL	0	0.001	0.005	24.510	0.002	0.002	0.000	0.000	0.000
187	A	203	LEU	0	-0.001	-0.009	27.399	0.004	0.004	0.000	0.000	0.000
188	A	204	GLY	0	0.029	0.013	23.534	0.002	0.002	0.000	0.000	0.000
189	A	205	ALA	0	0.017	0.007	23.858	0.004	0.004	0.000	0.000	0.000
190	A	206	ILE	0	-0.052	-0.020	24.771	0.008	0.008	0.000	0.000	0.000
191	A	207	VAL	0	0.002	-0.011	25.842	0.006	0.006	0.000	0.000	0.000
192	A	208	GLY	0	0.029	0.005	23.587	0.001	0.001	0.000	0.000	0.000
193	A	209	GLY	0	-0.044	-0.009	24.048	0.004	0.004	0.000	0.000	0.000
194	A	210	GLY	0	0.024	0.025	25.238	0.007	0.007	0.000	0.000	0.000
195	A	211	SER	0	-0.046	-0.057	25.924	0.002	0.002	0.000	0.000	0.000
196	A	212	ASP	-1	-0.803	-0.903	28.210	-0.036	-0.036	0.000	0.000	0.000
197	A	213	ASP	-1	-0.912	-0.954	28.294	-0.020	-0.020	0.000	0.000	0.000
198	A	214	GLU	-1	-0.813	-0.876	22.777	-0.035	-0.035	0.000	0.000	0.000
199	A	215	ILE	0	-0.001	-0.004	25.344	-0.008	-0.008	0.000	0.000	0.000
200	A	216	GLU	-1	-0.796	-0.893	27.409	-0.048	-0.048	0.000	0.000	0.000
201	A	217	ARG	1	0.826	0.909	22.713	0.014	0.014	0.000	0.000	0.000
202	A	218	LEU	0	0.022	0.008	20.474	-0.007	-0.007	0.000	0.000	0.000
203	A	219	ARG	1	0.744	0.847	24.254	0.045	0.045	0.000	0.000	0.000
204	A	220	LYS	1	0.858	0.923	26.577	0.035	0.035	0.000	0.000	0.000
205	A	221	PHE	0	0.046	0.022	17.950	-0.005	-0.005	0.000	0.000	0.000
206	A	222	ALA	0	-0.014	-0.001	23.446	-0.008	-0.008	0.000	0.000	0.000
207	A	223	ARG	1	0.852	0.897	24.530	0.054	0.054	0.000	0.000	0.000
208	A	224	CYS	0	-0.048	-0.014	23.912	0.001	0.001	0.000	0.000	0.000
209	A	225	ILE	0	0.007	-0.017	19.687	-0.006	-0.006	0.000	0.000	0.000
210	A	226	GLY	0	-0.012	-0.011	23.015	-0.008	-0.008	0.000	0.000	0.000
211	A	227	LEU	0	0.016	-0.001	26.201	-0.001	-0.001	0.000	0.000	0.000
212	A	228	LEU	0	-0.038	-0.003	21.013	0.000	0.000	0.000	0.000	0.000
213	A	229	PHE	0	-0.039	-0.032	22.909	-0.010	-0.010	0.000	0.000	0.000
214	A	230	GLN	0	0.040	0.026	25.030	-0.006	-0.006	0.000	0.000	0.000
215	A	231	VAL	0	-0.019	0.007	27.481	0.003	0.003	0.000	0.000	0.000
216	A	232	VAL	0	-0.011	-0.015	22.784	0.004	0.004	0.000	0.000	0.000
217	A	233	ASP	-1	-0.816	-0.891	25.911	-0.137	-0.137	0.000	0.000	0.000
218	A	234	ASP	-1	-0.808	-0.906	27.853	-0.071	-0.071	0.000	0.000	0.000
219	A	235	ILE	0	-0.074	-0.049	27.436	0.005	0.005	0.000	0.000	0.000
220	A	236	LEU	0	-0.021	0.004	23.766	0.002	0.002	0.000	0.000	0.000
221	A	237	ASP	-1	-0.784	-0.876	28.231	-0.084	-0.084	0.000	0.000	0.000
222	A	238	VAL	0	-0.060	-0.038	31.603	0.005	0.005	0.000	0.000	0.000
223	A	239	THR	0	-0.099	-0.064	28.893	0.002	0.002	0.000	0.000	0.000
224	A	240	LYS	1	0.731	0.890	28.201	0.080	0.080	0.000	0.000	0.000
225	A	253	LEU	0	0.040	0.014	40.906	0.000	0.000	0.000	0.000	0.000
226	A	254	ILE	0	-0.019	-0.001	41.012	0.003	0.003	0.000	0.000	0.000
227	A	255	ALA	0	-0.008	0.000	36.547	0.001	0.001	0.000	0.000	0.000
228	A	256	ASP	-1	-0.784	-0.860	36.862	-0.059	-0.059	0.000	0.000	0.000
229	A	257	LYS	1	0.737	0.838	38.655	0.051	0.051	0.000	0.000	0.000
230	A	258	LEU	0	0.002	0.016	39.449	0.002	0.002	0.000	0.000	0.000
231	A	259	THR	0	0.075	0.040	35.058	-0.001	-0.001	0.000	0.000	0.000
232	A	260	TYR	0	0.034	-0.035	31.882	0.006	0.006	0.000	0.000	0.000
233	A	261	PRO	0	-0.026	-0.018	32.610	0.004	0.004	0.000	0.000	0.000
234	A	262	LYS	1	0.797	0.903	35.257	0.054	0.054	0.000	0.000	0.000
235	A	263	ILE	0	-0.025	-0.001	38.003	0.003	0.003	0.000	0.000	0.000
236	A	264	MET	0	-0.038	-0.009	33.279	0.002	0.002	0.000	0.000	0.000
237	A	265	GLY	0	0.038	0.036	37.027	0.003	0.003	0.000	0.000	0.000
238	A	266	LEU	0	0.007	-0.010	31.344	-0.002	-0.002	0.000	0.000	0.000
239	A	267	GLU	-1	-0.835	-0.920	30.890	-0.054	-0.054	0.000	0.000	0.000
240	A	268	LYS	1	0.855	0.915	31.297	0.033	0.033	0.000	0.000	0.000
241	A	269	SER	0	0.049	0.011	30.993	-0.001	-0.001	0.000	0.000	0.000
242	A	270	ARG	1	0.953	0.970	27.238	0.061	0.061	0.000	0.000	0.000
243	A	271	GLU	-1	-0.812	-0.885	26.766	-0.038	-0.038	0.000	0.000	0.000
244	A	272	PHE	0	-0.044	-0.025	27.686	0.000	0.000	0.000	0.000	0.000
245	A	273	ALA	0	0.071	0.030	24.762	-0.001	-0.001	0.000	0.000	0.000
246	A	274	GLU	-1	-0.936	-0.969	22.747	-0.069	-0.069	0.000	0.000	0.000
247	A	275	LYS	1	0.814	0.902	23.572	0.044	0.044	0.000	0.000	0.000
248	A	276	LEU	0	0.021	0.023	24.954	0.002	0.002	0.000	0.000	0.000
249	A	277	ASN	0	0.023	0.021	17.295	0.012	0.012	0.000	0.000	0.000
250	A	278	ARG	1	0.816	0.882	20.125	0.023	0.023	0.000	0.000	0.000
251	A	279	GLU	-1	-0.844	-0.918	21.498	-0.030	-0.030	0.000	0.000	0.000
252	A	280	ALA	0	-0.025	-0.005	20.471	0.002	0.002	0.000	0.000	0.000
253	A	281	ARG	1	0.867	0.908	15.581	0.055	0.055	0.000	0.000	0.000
254	A	282	ASP	-1	-0.816	-0.892	18.626	-0.002	-0.002	0.000	0.000	0.000
255	A	283	GLN	0	-0.094	-0.060	21.242	0.009	0.009	0.000	0.000	0.000
256	A	284	LEU	0	-0.011	-0.010	16.018	-0.001	-0.001	0.000	0.000	0.000
257	A	285	LEU	0	-0.009	0.021	17.742	0.016	0.016	0.000	0.000	0.000
258	A	286	GLY	0	-0.007	0.002	19.755	-0.011	-0.011	0.000	0.000	0.000
259	A	287	PHE	0	-0.010	0.012	18.090	-0.003	-0.003	0.000	0.000	0.000
260	A	288	ASP	-1	-0.900	-0.972	16.732	0.103	0.103	0.000	0.000	0.000
261	A	289	SER	0	-0.026	-0.014	12.425	0.002	0.002	0.000	0.000	0.000
262	A	290	ASP	-1	-0.863	-0.913	10.183	0.112	0.112	0.000	0.000	0.000
263	A	291	LYS	1	0.836	0.920	10.009	0.003	0.003	0.000	0.000	0.000
264	A	292	VAL	0	0.075	0.039	12.153	-0.037	-0.037	0.000	0.000	0.000
265	A	293	ALA	0	-0.026	-0.002	8.069	-0.024	-0.024	0.000	0.000	0.000
266	A	294	PRO	0	0.023	0.011	10.137	-0.070	-0.070	0.000	0.000	0.000
267	A	295	LEU	0	0.033	0.019	11.730	-0.015	-0.015	0.000	0.000	0.000
268	A	296	LEU	0	0.033	0.011	10.900	-0.002	-0.002	0.000	0.000	0.000
269	A	297	ALA	0	-0.040	-0.014	9.534	-0.013	-0.013	0.000	0.000	0.000
270	A	298	LEU	0	0.004	-0.003	11.506	-0.009	-0.009	0.000	0.000	0.000
271	A	299	ALA	0	0.025	0.017	14.947	0.013	0.013	0.000	0.000	0.000
272	A	300	ASN	0	0.030	-0.004	12.132	0.026	0.026	0.000	0.000	0.000
273	A	301	TYR	0	-0.041	-0.003	13.955	0.011	0.011	0.000	0.000	0.000
274	A	302	ILE	0	-0.040	-0.036	15.480	0.015	0.015	0.000	0.000	0.000
275	A	303	ALA	0	-0.006	0.002	18.106	0.015	0.015	0.000	0.000	0.000
276	A	304	TYR	0	-0.017	-0.007	16.194	0.015	0.015	0.000	0.000	0.000
277	A	305	ARG	1	0.838	0.928	18.548	0.156	0.156	0.000	0.000	0.000
278	A	306	GLN	0	-0.044	-0.019	19.360	0.026	0.026	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)