FMO DATABASE

FMODB ID: YZL52

Calculation Name: 2HLC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HLC

Chain ID: A

ChEMBL ID:

UniProt ID: P08897

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	OptH
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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2864891.076977
FMO2-HF: Nuclear repulsion	2775899.519631
FMO2-HF: Total energy	-88991.557346
FMO2-MP2: Total energy	-89250.384891

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:16:ILE)

Summations of interaction energy for fragment #1(A:16:ILE)

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.
-30.932	-28.373	46.403	-18.661	-30.301	-0.125

Interaction energy analysis for fragmet #1(A:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.045

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	18	ASN	0	-0.084	-0.065	3.103	0.034	2.122	0.231	-0.976	-1.343	0.001
4	A	19	GLY	0	0.027	0.011	2.372	-0.274	0.412	1.646	-1.011	-1.321	-0.001
5	A	20	TYR	0	-0.090	-0.039	3.000	0.245	-1.006	0.118	1.412	-0.279	0.000
6	A	21	GLU	-1	-0.850	-0.925	5.677	0.859	0.859	0.000	0.000	0.000	0.000
7	A	22	ALA	0	-0.025	-0.014	7.298	-0.085	-0.085	0.000	0.000	0.000	0.000
8	A	23	TYR	0	0.012	0.008	8.935	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	24	THR	0	0.012	-0.017	12.176	0.033	0.033	0.000	0.000	0.000	0.000
10	A	25	GLY	0	0.077	0.038	13.983	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	26	LEU	0	-0.093	-0.006	9.567	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	27	PHE	0	-0.007	-0.017	7.285	0.033	0.033	0.000	0.000	0.000	0.000
13	A	28	PRO	0	0.008	0.006	11.261	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	29	TYR	0	0.059	0.038	8.911	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	30	GLN	0	-0.016	0.001	6.872	0.087	0.087	0.000	0.000	0.000	0.000
16	A	31	ALA	0	0.001	0.001	10.615	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	32	GLY	0	0.026	0.004	10.445	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.066	-0.032	11.585	0.050	0.050	0.000	0.000	0.000	0.000
19	A	34	ASP	-1	-0.753	-0.847	13.083	-0.275	-0.275	0.000	0.000	0.000	0.000
20	A	35	ILE	0	-0.010	-0.005	13.807	0.049	0.049	0.000	0.000	0.000	0.000
21	A	36	THR	0	0.004	0.011	17.113	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	37	LEU	0	-0.011	-0.002	17.655	0.016	0.016	0.000	0.000	0.000	0.000
23	A	37	GLN	0	0.010	-0.012	21.262	0.011	0.011	0.000	0.000	0.000	0.000
24	A	37	ASP	-1	-0.883	-0.931	21.915	-0.223	-0.223	0.000	0.000	0.000	0.000
25	A	37	GLN	0	-0.067	-0.047	23.776	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	38	ARG	1	0.857	0.941	18.659	0.279	0.279	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.835	0.888	16.624	0.217	0.217	0.000	0.000	0.000	0.000
28	A	40	VAL	0	0.006	0.001	12.635	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	41	TRP	0	0.014	0.024	7.887	0.154	0.154	0.000	0.000	0.000	0.000
30	A	42	CYS	0	-0.091	-0.026	9.210	-0.200	-0.200	0.000	0.000	0.000	0.000
31	A	43	GLY	0	0.060	0.039	8.011	0.078	0.078	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.022	0.000	9.057	0.000	0.000	0.000	0.000	0.000	0.000
33	A	45	SER	0	-0.021	0.000	10.463	0.081	0.081	0.000	0.000	0.000	0.000
34	A	46	LEU	0	0.007	0.013	12.425	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	47	ILE	0	-0.034	-0.028	15.771	0.025	0.025	0.000	0.000	0.000	0.000
36	A	48	ASP	-1	-0.849	-0.951	18.005	0.051	0.051	0.000	0.000	0.000	0.000
37	A	49	ASN	0	-0.023	-0.012	20.656	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	50	LYS	1	0.890	0.948	23.016	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	51	TRP	0	-0.005	-0.007	20.528	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	52	ILE	0	0.045	0.039	14.535	0.018	0.018	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.041	-0.015	14.670	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	54	THR	0	0.019	-0.010	12.098	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.041	0.025	12.222	0.033	0.033	0.000	0.000	0.000	0.000
44	A	56	ALA	0	-0.022	-0.013	14.120	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	57	HIS	0	-0.056	-0.043	11.297	-0.106	-0.106	0.000	0.000	0.000	0.000
46	A	59	VAL	0	0.009	-0.018	14.874	0.009	0.009	0.000	0.000	0.000	0.000
47	A	59	HIS	0	-0.030	0.002	18.271	0.044	0.044	0.000	0.000	0.000	0.000
48	A	60	ASP	-1	-0.880	-0.932	19.945	-0.210	-0.210	0.000	0.000	0.000	0.000
49	A	61	ALA	0	-0.007	-0.007	19.334	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	62	VAL	0	-0.090	-0.034	21.304	0.020	0.020	0.000	0.000	0.000	0.000
51	A	63	SER	0	-0.069	-0.050	22.230	0.016	0.016	0.000	0.000	0.000	0.000
52	A	64	VAL	0	0.047	0.019	17.157	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	65	VAL	0	-0.014	0.006	18.476	0.025	0.025	0.000	0.000	0.000	0.000
54	A	66	VAL	0	-0.010	-0.019	16.011	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	67	TYR	0	-0.020	-0.005	13.983	0.018	0.018	0.000	0.000	0.000	0.000
56	A	68	LEU	0	0.043	-0.001	14.340	0.008	0.008	0.000	0.000	0.000	0.000
57	A	69	GLY	0	0.079	0.032	15.161	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	70	SER	0	-0.022	-0.011	14.189	0.016	0.016	0.000	0.000	0.000	0.000
59	A	71	ALA	0	0.024	0.015	10.243	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	72	VAL	0	0.003	0.013	10.173	0.075	0.075	0.000	0.000	0.000	0.000
61	A	73	GLN	0	0.012	0.004	9.544	0.016	0.016	0.000	0.000	0.000	0.000
62	A	74	TYR	0	-0.085	-0.049	11.701	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	75	GLU	-1	-0.915	-0.950	14.529	0.074	0.074	0.000	0.000	0.000	0.000
64	A	76	GLY	0	-0.022	-0.033	15.244	0.010	0.010	0.000	0.000	0.000	0.000
65	A	80	GLU	-1	-0.899	-0.919	17.484	0.111	0.111	0.000	0.000	0.000	0.000
66	A	81	ALA	0	-0.024	-0.014	19.292	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	82	VAL	0	0.004	0.005	18.835	0.000	0.000	0.000	0.000	0.000	0.000
68	A	83	VAL	0	-0.029	-0.005	20.241	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	84	ASN	0	0.011	0.002	20.801	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	85	SER	0	0.000	0.004	21.047	0.004	0.004	0.000	0.000	0.000	0.000
71	A	86	GLU	-1	-0.946	-0.988	22.840	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.911	0.940	24.537	0.029	0.029	0.000	0.000	0.000	0.000
73	A	88	ILE	0	0.047	0.043	20.773	0.005	0.005	0.000	0.000	0.000	0.000
74	A	89	ILE	0	-0.072	-0.040	22.073	0.002	0.002	0.000	0.000	0.000	0.000
75	A	90	SER	0	0.094	0.038	20.930	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	91	HIS	0	-0.009	0.001	21.064	0.002	0.002	0.000	0.000	0.000	0.000
77	A	92	SER	0	-0.010	-0.017	22.872	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	93	MET	0	-0.042	-0.017	25.244	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	94	PHE	0	0.054	0.043	17.806	0.001	0.001	0.000	0.000	0.000	0.000
80	A	95	ASN	0	-0.024	-0.006	21.500	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	96	PRO	0	0.001	-0.017	20.014	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	97	ASP	-1	-0.925	-0.951	19.882	-0.169	-0.169	0.000	0.000	0.000	0.000
83	A	98	THR	0	-0.050	-0.035	20.573	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	99	TYR	0	0.012	0.016	14.846	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.005	0.016	17.727	0.019	0.019	0.000	0.000	0.000	0.000
86	A	101	ASN	0	-0.032	-0.038	19.983	0.003	0.003	0.000	0.000	0.000	0.000
87	A	102	ASP	-1	-0.687	-0.797	14.092	-0.222	-0.222	0.000	0.000	0.000	0.000
88	A	103	VAL	0	-0.051	-0.007	15.422	0.006	0.006	0.000	0.000	0.000	0.000
89	A	104	ALA	0	0.012	-0.007	16.758	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	105	LEU	0	-0.016	0.002	17.330	0.013	0.013	0.000	0.000	0.000	0.000
91	A	106	ILE	0	0.018	0.017	17.346	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	107	LYS	1	0.880	0.955	20.119	0.017	0.017	0.000	0.000	0.000	0.000
93	A	108	ILE	0	0.009	0.006	19.575	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	109	PRO	0	0.025	0.009	23.203	0.007	0.007	0.000	0.000	0.000	0.000
95	A	111	HIS	0	-0.121	-0.087	24.352	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	112	VAL	0	0.026	0.028	20.954	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	113	GLU	-1	-0.903	-0.935	23.859	0.067	0.067	0.000	0.000	0.000	0.000
98	A	114	TYR	0	0.001	-0.001	20.830	0.004	0.004	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.025	-0.036	21.155	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	116	ASP	-1	-0.911	-0.946	21.095	0.148	0.148	0.000	0.000	0.000	0.000
101	A	117	ASN	0	-0.069	-0.046	16.886	0.043	0.043	0.000	0.000	0.000	0.000
102	A	118	ILE	0	-0.035	0.005	16.314	0.013	0.013	0.000	0.000	0.000	0.000
103	A	119	GLN	0	-0.020	-0.032	16.910	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	120	PRO	0	-0.007	0.017	16.455	0.010	0.010	0.000	0.000	0.000	0.000
105	A	121	ILE	0	-0.006	0.001	12.919	0.019	0.019	0.000	0.000	0.000	0.000
106	A	122	ARG	1	0.763	0.864	15.799	-0.202	-0.202	0.000	0.000	0.000	0.000
107	A	123	LEU	0	0.036	0.010	16.668	0.018	0.018	0.000	0.000	0.000	0.000
108	A	124	PRO	0	-0.005	0.003	17.828	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	125	SER	0	0.000	-0.020	20.700	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	125	GLY	0	0.023	0.001	24.471	0.007	0.007	0.000	0.000	0.000	0.000
111	A	125	GLU	-1	-0.843	-0.944	26.760	0.082	0.082	0.000	0.000	0.000	0.000
112	A	126	GLU	-1	-0.841	-0.889	21.291	0.162	0.162	0.000	0.000	0.000	0.000
113	A	127	LEU	0	-0.028	-0.018	22.064	0.008	0.008	0.000	0.000	0.000	0.000
114	A	128	ASN	0	0.002	0.005	23.843	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	129	ASN	0	-0.041	-0.005	21.338	0.002	0.002	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.943	0.970	20.344	-0.091	-0.091	0.000	0.000	0.000	0.000
117	A	131	PHE	0	-0.005	-0.022	16.554	0.012	0.012	0.000	0.000	0.000	0.000
118	A	132	GLU	-1	-0.867	-0.944	16.860	0.147	0.147	0.000	0.000	0.000	0.000
119	A	133	ASN	0	-0.059	-0.035	17.023	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	134	ILE	0	-0.014	0.017	14.787	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	135	TRP	0	0.007	0.002	10.145	0.026	0.026	0.000	0.000	0.000	0.000
122	A	136	ALA	0	-0.019	-0.004	10.128	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	137	THR	0	-0.022	-0.027	6.680	0.150	0.150	0.000	0.000	0.000	0.000
124	A	138	VAL	0	-0.020	0.013	2.511	-1.182	-0.493	0.846	-0.275	-1.261	0.003
125	A	139	SER	0	-0.020	-0.032	2.804	-0.249	0.824	0.416	-0.484	-1.004	-0.001
126	A	140	GLY	0	-0.011	-0.010	2.917	-1.368	-0.604	0.268	-0.034	-0.998	-0.002
127	A	141	TRP	0	-0.024	-0.017	3.243	0.218	1.126	0.101	-0.317	-0.692	-0.003
128	A	142	GLY	0	-0.016	0.003	3.067	0.110	0.647	0.071	-0.202	-0.406	0.000
129	A	143	GLN	0	-0.014	-0.030	3.009	0.622	1.891	0.455	-0.724	-1.001	-0.005
130	A	144	SER	0	0.038	0.029	1.920	-8.015	-9.630	7.542	-3.169	-2.757	-0.026
131	A	145	ASN	0	-0.006	-0.026	3.920	0.187	0.409	0.002	-0.059	-0.166	0.000
132	A	146	THR	0	-0.039	-0.015	7.031	0.220	0.220	0.000	0.000	0.000	0.000
133	A	147	ASP	-1	-0.915	-0.935	7.848	-0.433	-0.433	0.000	0.000	0.000	0.000
134	A	152	THR	0	-0.038	-0.033	6.849	0.035	0.035	0.000	0.000	0.000	0.000
135	A	153	VAL	0	0.019	0.016	8.767	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	154	ILE	0	-0.039	-0.020	8.743	-0.064	-0.064	0.000	0.000	0.000	0.000
137	A	155	LEU	0	-0.060	-0.006	5.433	0.251	0.251	0.000	0.000	0.000	0.000
138	A	156	GLN	0	0.089	0.032	2.256	-1.664	-0.799	1.913	-0.803	-1.975	-0.001
139	A	157	TYR	0	-0.023	-0.027	2.723	-2.392	-0.594	1.025	-0.823	-2.000	-0.009
140	A	158	THR	0	0.019	0.000	2.500	-1.492	-0.333	1.609	-0.300	-2.468	-0.001
141	A	159	TYR	0	-0.021	-0.006	3.866	-0.463	-0.322	0.004	0.006	-0.151	0.000
142	A	160	ASN	0	-0.017	-0.015	5.499	0.315	0.315	0.000	0.000	0.000	0.000
143	A	161	LEU	0	0.009	0.012	8.447	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	162	VAL	0	0.009	0.010	12.162	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	163	ILE	0	-0.026	-0.004	13.673	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	164	ASP	-1	-0.836	-0.924	16.362	0.097	0.097	0.000	0.000	0.000	0.000
147	A	165	ASN	0	0.020	-0.023	18.756	0.013	0.013	0.000	0.000	0.000	0.000
148	A	166	ASP	-1	-0.913	-0.936	20.133	0.030	0.030	0.000	0.000	0.000	0.000
149	A	167	ARG	1	0.896	0.959	17.708	-0.144	-0.144	0.000	0.000	0.000	0.000
150	A	168	CYS	0	-0.023	-0.027	12.671	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	169	ALA	0	0.054	0.010	18.298	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	170	GLN	0	-0.073	-0.021	20.982	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.897	-0.933	17.239	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	171	TYR	0	-0.038	-0.040	12.930	-0.058	-0.058	0.000	0.000	0.000	0.000
155	A	172	PRO	0	-0.022	-0.003	19.754	0.012	0.012	0.000	0.000	0.000	0.000
156	A	173	PRO	0	0.024	-0.017	22.418	0.005	0.005	0.000	0.000	0.000	0.000
157	A	174	GLY	0	-0.015	-0.009	24.322	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	175	ILE	0	0.000	0.021	17.749	0.000	0.000	0.000	0.000	0.000	0.000
159	A	176	ILE	0	-0.038	-0.001	16.509	0.004	0.004	0.000	0.000	0.000	0.000
160	A	177	VAL	0	0.041	0.020	19.776	0.002	0.002	0.000	0.000	0.000	0.000
161	A	178	GLU	-1	-0.902	-0.973	20.436	0.021	0.021	0.000	0.000	0.000	0.000
162	A	179	SER	0	-0.040	-0.017	20.036	0.017	0.017	0.000	0.000	0.000	0.000
163	A	180	THR	0	0.012	0.026	15.413	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	181	ILE	0	-0.016	-0.017	12.831	0.008	0.008	0.000	0.000	0.000	0.000
165	A	183	GLY	0	0.024	0.022	9.647	0.033	0.033	0.000	0.000	0.000	0.000
166	A	184	ASP	-1	-0.867	-0.931	10.648	0.201	0.201	0.000	0.000	0.000	0.000
167	A	185	THR	0	-0.013	-0.023	7.390	0.128	0.128	0.000	0.000	0.000	0.000
168	A	186	SER	0	-0.050	-0.036	9.240	-0.085	-0.085	0.000	0.000	0.000	0.000
169	A	186	ASP	-1	-0.948	-0.972	9.804	0.315	0.315	0.000	0.000	0.000	0.000
170	A	187	GLY	0	-0.022	-0.017	8.877	0.016	0.016	0.000	0.000	0.000	0.000
171	A	188	LYS	1	0.908	0.980	4.700	-1.010	-0.933	-0.001	-0.009	-0.066	0.000
172	A	189	SER	0	0.025	-0.011	3.547	-0.290	0.181	0.005	-0.131	-0.345	0.000
173	A	190	PRO	0	-0.007	0.030	1.930	-2.020	-1.138	7.472	-4.372	-3.982	-0.014
174	A	191	CYS	0	-0.054	-0.013	2.922	0.813	0.840	0.164	1.291	-1.483	0.004
175	A	192	PHE	0	0.049	-0.021	4.452	-0.341	-0.168	-0.001	-0.014	-0.158	0.000
176	A	193	GLY	0	0.031	0.033	5.309	-0.600	-0.600	0.000	0.000	0.000	0.000
177	A	194	ASP	-1	-0.718	-0.850	1.716	-13.658	-22.116	22.518	-7.657	-6.404	-0.070
178	A	195	SER	0	-0.054	-0.053	4.886	0.669	0.723	-0.001	-0.010	-0.041	0.000
179	A	196	GLY	0	-0.001	-0.017	8.226	0.012	0.012	0.000	0.000	0.000	0.000
180	A	197	GLY	0	-0.009	0.009	6.090	0.088	0.088	0.000	0.000	0.000	0.000
181	A	198	PRO	0	-0.030	-0.013	6.167	0.047	0.047	0.000	0.000	0.000	0.000
182	A	199	PHE	0	0.058	0.042	6.227	0.194	0.194	0.000	0.000	0.000	0.000
183	A	200	VAL	0	0.010	-0.025	8.258	-0.147	-0.147	0.000	0.000	0.000	0.000
184	A	201	LEU	0	0.011	0.025	10.681	0.072	0.072	0.000	0.000	0.000	0.000
185	A	202	SER	0	0.034	-0.014	11.707	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	203	ASP	-1	-0.888	-0.923	13.837	0.298	0.298	0.000	0.000	0.000	0.000
187	A	206	LYS	1	0.807	0.900	16.967	-0.222	-0.222	0.000	0.000	0.000	0.000
188	A	207	ASN	0	0.034	0.016	15.242	0.005	0.005	0.000	0.000	0.000	0.000
189	A	208	LEU	0	-0.065	-0.030	15.437	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	209	LEU	0	0.039	0.029	11.005	0.045	0.045	0.000	0.000	0.000	0.000
191	A	210	ILE	0	-0.039	-0.032	12.418	-0.047	-0.047	0.000	0.000	0.000	0.000
192	A	211	GLY	0	-0.008	-0.021	11.568	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	212	VAL	0	-0.013	0.014	9.955	0.047	0.047	0.000	0.000	0.000	0.000
194	A	213	VAL	0	-0.023	-0.002	5.059	0.012	0.012	0.000	0.000	0.000	0.000
195	A	214	SER	0	-0.051	-0.043	8.324	-0.115	-0.115	0.000	0.000	0.000	0.000
196	A	215	PHE	0	0.030	0.003	10.706	-0.078	-0.078	0.000	0.000	0.000	0.000
197	A	216	VAL	0	0.056	0.037	7.276	0.100	0.100	0.000	0.000	0.000	0.000
198	A	217	SER	0	0.061	0.030	10.328	0.019	0.019	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.016	0.007	12.759	-0.086	-0.086	0.000	0.000	0.000	0.000
200	A	218	ALA	0	-0.071	-0.040	14.481	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	219	GLY	0	0.015	0.006	11.193	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	221	GLU	-1	-0.923	-0.951	7.554	-0.759	-0.759	0.000	0.000	0.000	0.000
203	A	222	SER	0	-0.070	-0.040	9.790	0.148	0.148	0.000	0.000	0.000	0.000
204	A	223	GLY	0	0.016	0.019	11.066	0.046	0.046	0.000	0.000	0.000	0.000
205	A	224	LYS	1	0.749	0.872	12.269	0.148	0.148	0.000	0.000	0.000	0.000
206	A	225	PRO	0	0.036	0.025	11.264	0.014	0.014	0.000	0.000	0.000	0.000
207	A	226	VAL	0	-0.001	0.029	6.936	-0.097	-0.097	0.000	0.000	0.000	0.000
208	A	227	GLY	0	0.028	0.015	10.021	0.094	0.094	0.000	0.000	0.000	0.000
209	A	228	PHE	0	-0.009	-0.013	6.593	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	229	SER	0	-0.016	-0.020	11.665	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	230	ARG	1	0.838	0.926	14.017	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	231	VAL	0	0.042	0.014	14.197	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	232	THR	0	-0.013	-0.010	16.949	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	233	SER	0	-0.005	0.001	19.837	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	234	TYR	0	-0.030	-0.026	18.310	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	235	MET	0	0.018	0.018	20.812	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	236	ASP	-1	-0.901	-0.934	22.607	0.031	0.031	0.000	0.000	0.000	0.000
218	A	237	TRP	0	-0.015	-0.008	20.021	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	238	ILE	0	0.043	0.016	18.544	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	239	GLN	0	-0.010	0.008	22.811	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	240	GLN	0	-0.011	-0.008	25.871	0.000	0.000	0.000	0.000	0.000	0.000
222	A	241	ASN	0	-0.060	-0.034	24.603	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	242	THR	0	-0.051	-0.024	22.471	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	243	GLY	0	-0.048	-0.023	25.754	0.001	0.001	0.000	0.000	0.000	0.000
225	A	244	ILE	0	-0.038	-0.003	24.192	0.002	0.002	0.000	0.000	0.000	0.000
226	A	245	LYS	1	0.894	0.948	26.689	-0.044	-0.044	0.000	0.000	0.000	0.000
227	A	246	PHE	0	0.028	0.012	22.023	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ILE)