FMO DATABASE

FMODB ID: 855ZY

Calculation Name: 5LON-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LON

Chain ID: A

ChEMBL ID:

UniProt ID: Q6CPV9

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	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	225
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2781392.313703
FMO2-HF: Nuclear repulsion	2691026.491524
FMO2-HF: Total energy	-90365.822179
FMO2-MP2: Total energy	-90632.234348

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-1.812	-0.251	-0.007	-0.837	-0.717	0.004

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.010

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	4	PRO	0	-0.013	-0.012	3.798	-2.759	-1.198	-0.007	-0.837	-0.717	0.004
4	A	5	LEU	0	-0.007	0.013	5.229	0.788	0.788	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.018	0.001	7.566	-0.077	-0.077	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.822	0.883	10.256	0.469	0.469	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.056	0.022	12.609	0.050	0.050	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.038	0.010	14.991	0.036	0.036	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.846	-0.914	15.646	-0.376	-0.376	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.029	-0.019	17.967	0.014	0.014	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.040	0.012	19.451	0.017	0.017	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.036	0.013	21.516	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.023	0.013	23.596	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.858	-0.948	25.179	-0.077	-0.077	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.003	-0.032	21.361	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.032	-0.015	20.375	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.015	0.005	20.890	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.797	-0.897	22.001	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.836	-0.892	15.939	-0.230	-0.230	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.030	-0.021	18.506	0.012	0.012	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.041	0.026	19.934	0.017	0.017	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.001	0.009	16.236	0.014	0.014	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.695	0.835	11.973	0.256	0.256	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.046	-0.037	17.539	0.016	0.016	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.062	-0.032	20.769	0.011	0.011	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.024	0.003	22.154	0.008	0.008	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.064	-0.016	18.619	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.021	0.009	20.336	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.010	0.008	22.953	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.083	0.014	25.547	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.867	-0.918	28.832	0.041	0.041	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.849	-0.895	26.440	0.022	0.022	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.010	-0.033	26.649	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.041	-0.007	29.920	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.018	-0.016	32.662	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.041	0.020	32.952	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.904	-0.971	33.740	0.002	0.002	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.839	0.922	26.886	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.057	0.030	28.529	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.013	-0.005	29.156	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.038	-0.013	26.005	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	HIS	1	0.834	0.887	24.170	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.008	0.015	25.065	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.816	-0.904	26.927	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.898	-0.955	22.906	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.008	0.021	22.089	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.007	0.008	23.078	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	49	TRP	0	-0.015	-0.013	24.047	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.009	0.010	14.836	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.027	-0.015	20.356	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.000	-0.010	22.607	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.830	-0.912	21.635	-0.061	-0.061	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.102	-0.067	16.691	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.016	0.018	18.528	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.849	0.948	20.269	0.099	0.099	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.017	-0.022	21.426	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	MET	0	-0.060	-0.003	15.646	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.027	0.018	19.699	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.004	-0.003	22.245	0.014	0.014	0.000	0.000	0.000	0.000
60	A	61	TYR	0	0.000	-0.004	25.068	0.016	0.016	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.021	0.020	22.708	0.010	0.010	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.062	0.035	27.104	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.046	0.009	28.716	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.024	0.007	27.944	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.005	0.008	29.575	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.056	0.014	29.993	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.924	0.972	31.631	0.035	0.035	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.046	0.012	33.582	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.044	0.019	24.294	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.015	0.006	29.740	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.892	0.934	31.384	0.033	0.033	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.033	0.014	28.731	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.008	0.004	26.497	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.081	-0.046	29.033	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.944	-0.961	32.234	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.012	0.015	26.826	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	CYS	0	-0.067	-0.023	26.317	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.009	-0.002	29.009	0.005	0.005	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.034	-0.013	29.162	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.012	-0.004	26.859	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	TRP	0	-0.041	-0.028	30.206	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	ASN	0	-0.013	-0.002	32.862	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.028	-0.029	33.412	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.897	-0.940	39.007	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.048	-0.002	39.839	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.037	0.001	39.310	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.097	0.037	34.721	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.811	-0.880	36.710	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.049	-0.039	38.554	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.038	0.029	37.505	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.041	-0.017	33.966	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.023	-0.016	36.845	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.912	0.961	40.199	0.010	0.010	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.042	0.014	37.928	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.022	0.007	33.259	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.075	-0.049	36.276	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	TYR	0	0.016	0.034	38.508	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.798	0.909	32.257	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.950	0.961	37.740	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.010	-0.002	35.101	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.020	-0.019	38.141	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.005	-0.004	37.288	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.054	-0.018	36.144	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.815	0.883	35.683	0.023	0.023	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.098	0.047	35.994	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.039	0.012	33.899	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.038	-0.019	29.826	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.032	0.017	31.898	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.020	-0.009	26.968	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.093	0.030	32.536	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.829	-0.932	33.293	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.024	0.005	32.628	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.003	0.025	27.456	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.090	-0.053	28.879	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.828	0.892	29.666	0.044	0.044	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.023	0.028	28.985	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.028	0.025	31.610	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.058	-0.026	29.991	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.038	0.024	34.598	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.846	0.915	36.810	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.066	0.046	38.656	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.048	0.025	41.284	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.030	0.009	42.324	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.017	0.019	38.046	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.902	0.931	37.978	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	127	HIS	0	0.007	0.006	30.233	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	TRP	0	0.016	0.009	32.337	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.072	-0.058	32.021	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.054	0.036	28.167	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.022	0.015	34.285	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.864	0.962	32.862	0.007	0.007	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.045	0.023	37.930	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.893	0.932	40.478	0.008	0.008	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.054	0.033	40.872	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.033	0.018	43.641	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.744	0.849	46.258	0.013	0.013	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.835	-0.911	47.488	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.789	-0.888	44.770	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.861	-0.940	42.983	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.819	-0.907	38.112	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.014	0.002	38.219	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.031	0.032	40.572	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.043	-0.032	41.839	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	CYM	-1	-0.925	-0.938	38.152	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.011	-0.017	40.360	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.773	0.883	42.729	0.019	0.019	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.784	-0.883	41.324	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.028	0.000	39.563	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.844	0.916	42.086	0.023	0.023	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.918	-0.950	45.492	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.907	-0.975	40.408	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.171	-0.098	40.163	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.028	0.022	43.631	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.025	-0.036	41.989	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.804	-0.869	42.843	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.005	-0.012	38.147	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.004	-0.001	41.899	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.025	0.005	38.317	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.040	0.003	38.051	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.036	0.011	33.611	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	ASH	0	-0.073	-0.063	33.871	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.016	0.012	34.368	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.896	-0.951	33.078	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.079	-0.026	27.698	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.022	-0.014	30.441	0.003	0.003	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.025	-0.022	25.374	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.902	-0.951	28.069	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.890	0.933	21.812	0.029	0.029	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.019	0.006	28.193	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.045	-0.029	27.130	0.004	0.004	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.028	-0.025	30.714	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.061	0.038	33.180	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.943	0.973	34.197	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.009	0.018	32.746	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.011	-0.009	31.110	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.851	0.921	31.194	0.037	0.037	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.050	-0.011	30.399	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.066	0.028	30.878	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.010	-0.002	27.238	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.044	0.047	31.604	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.862	0.938	31.455	0.070	0.070	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.048	-0.018	33.772	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.033	0.019	36.940	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.017	-0.004	38.612	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.837	-0.922	36.598	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.942	-0.964	39.692	-0.034	-0.034	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.041	-0.017	43.225	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.887	-0.932	43.736	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.010	-0.002	40.871	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.852	0.902	45.026	0.019	0.019	0.000	0.000	0.000	0.000
191	A	192	PRO	0	-0.012	0.007	46.303	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.894	-0.941	47.652	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.028	-0.008	48.969	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.901	0.952	50.427	0.008	0.008	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.010	0.005	47.335	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	LYN	0	0.082	0.043	31.223	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	205	ASP	-1	-0.845	-0.911	29.759	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	206	PHE	0	0.050	0.017	22.493	0.003	0.003	0.000	0.000	0.000	0.000
199	A	207	LYS	1	0.906	0.937	24.663	0.055	0.055	0.000	0.000	0.000	0.000
200	A	208	LYS	1	0.841	0.894	24.709	0.028	0.028	0.000	0.000	0.000	0.000
201	A	209	LEU	0	0.049	0.027	25.506	0.007	0.007	0.000	0.000	0.000	0.000
202	A	210	SER	0	-0.040	-0.005	20.421	0.005	0.005	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.955	0.970	20.543	0.063	0.063	0.000	0.000	0.000	0.000
204	A	212	ALA	0	-0.026	-0.005	22.049	0.011	0.011	0.000	0.000	0.000	0.000
205	A	213	ILE	0	0.015	0.009	20.181	0.008	0.008	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.041	-0.030	16.514	0.010	0.010	0.000	0.000	0.000	0.000
207	A	215	LYS	1	0.916	0.979	18.355	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	216	ASN	0	0.040	0.032	18.708	0.008	0.008	0.000	0.000	0.000	0.000
209	A	224	LEU	0	0.022	-0.002	28.572	0.001	0.001	0.000	0.000	0.000	0.000
210	A	225	VAL	0	0.071	0.043	27.019	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	226	ASN	0	-0.021	-0.019	24.988	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	227	SER	0	-0.059	-0.024	22.677	0.004	0.004	0.000	0.000	0.000	0.000
213	A	228	MET	0	0.018	0.017	21.990	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	229	ILE	0	0.037	0.018	19.240	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	230	ARG	1	0.942	0.968	11.819	0.039	0.039	0.000	0.000	0.000	0.000
216	A	231	PRO	0	0.082	0.049	18.995	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	232	LEU	0	0.057	0.022	21.369	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	233	SER	0	-0.101	-0.037	19.218	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	234	LEU	0	-0.020	-0.018	17.514	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	235	TYR	0	0.013	0.000	20.588	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	236	VAL	0	-0.045	-0.024	23.168	0.001	0.001	0.000	0.000	0.000	0.000
222	A	237	LYS	1	0.849	0.900	16.218	0.186	0.186	0.000	0.000	0.000	0.000
223	A	238	ASN	0	-0.025	-0.015	21.561	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	239	GLU	-1	-0.841	-0.899	23.589	-0.094	-0.094	0.000	0.000	0.000	0.000
225	A	240	LYS	1	0.841	0.942	24.829	0.109	0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)