FMO DATABASE

FMODB ID: R9ZN8

Calculation Name: 3TQS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TQS

Chain ID: A

ChEMBL ID:

UniProt ID: Q83AC2

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:

Apendix: None

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3250832.698259
FMO2-HF: Nuclear repulsion	3152361.727668
FMO2-HF: Total energy	-98470.970591
FMO2-MP2: Total energy	-98762.001298

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:12:DGN)

Summations of interaction energy for fragment #1(A:12:DGN)

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.
-27.98	-16.625	4.23	-5.587	-9.998	-0.005

Interaction energy analysis for fragmet #1(A:12:DGN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.009

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	14	PHE	0	0.015	0.018	2.921	-1.701	2.170	0.840	-1.615	-3.096	-0.005
4	A	15	LEU	0	-0.013	0.000	4.313	-0.718	-0.642	-0.001	-0.011	-0.064	0.000
5	A	16	HIS	0	0.020	0.016	7.285	0.366	0.366	0.000	0.000	0.000	0.000
6	A	17	ASP	-1	-0.845	-0.912	10.483	0.271	0.271	0.000	0.000	0.000	0.000
7	A	18	SER	0	0.086	0.037	13.345	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	19	PHE	0	-0.041	-0.021	15.605	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	20	VAL	0	-0.040	-0.026	12.159	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	21	LEU	0	0.001	0.007	9.942	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	22	GLN	0	0.067	0.034	13.640	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	23	LYS	1	0.915	0.959	16.743	-0.187	-0.187	0.000	0.000	0.000	0.000
13	A	24	ILE	0	-0.006	-0.006	11.096	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	25	VAL	0	0.024	0.020	15.398	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	26	SER	0	-0.042	-0.038	17.327	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	27	ALA	0	-0.068	-0.022	17.420	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.008	0.000	14.006	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	29	HIS	0	-0.022	0.002	18.652	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	30	PRO	0	-0.015	0.001	18.629	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	31	GLN	0	0.039	0.020	20.959	0.040	0.040	0.000	0.000	0.000	0.000
21	A	32	LYS	1	0.872	0.947	23.469	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	33	THR	0	-0.021	-0.018	25.166	0.004	0.004	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.838	-0.903	21.453	-0.168	-0.168	0.000	0.000	0.000	0.000
24	A	35	THR	0	0.035	0.021	18.958	0.012	0.012	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.005	-0.006	15.374	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	37	VAL	0	0.006	0.004	12.183	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	38	GLU	-1	-0.821	-0.900	8.315	-0.123	-0.123	0.000	0.000	0.000	0.000
28	A	39	ILE	0	-0.017	-0.018	6.347	-0.212	-0.212	0.000	0.000	0.000	0.000
29	A	40	GLY	0	-0.007	0.010	3.331	-0.604	-0.251	0.049	-0.180	-0.221	0.001
30	A	41	PRO	0	0.034	0.019	4.046	1.255	1.475	0.000	-0.008	-0.211	0.000
31	A	42	GLY	0	0.038	0.019	2.572	-0.107	1.499	1.173	-1.205	-1.575	0.012
32	A	43	ARG	1	0.919	0.953	3.500	-4.079	-4.185	0.043	0.430	-0.367	0.002
33	A	44	GLY	0	0.062	0.015	6.684	-0.877	-0.877	0.000	0.000	0.000	0.000
34	A	45	ALA	0	-0.092	-0.036	8.078	-0.290	-0.290	0.000	0.000	0.000	0.000
35	A	46	LEU	0	0.045	0.016	9.463	-0.174	-0.174	0.000	0.000	0.000	0.000
36	A	47	THR	0	0.024	-0.021	10.103	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.810	-0.877	12.166	0.629	0.629	0.000	0.000	0.000	0.000
38	A	49	TYR	0	-0.049	-0.018	14.354	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	50	LEU	0	0.025	0.008	13.060	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.004	0.017	15.262	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	52	THR	0	-0.026	-0.005	17.767	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.919	-0.972	20.147	0.027	0.027	0.000	0.000	0.000	0.000
43	A	54	CYS	0	-0.091	-0.038	18.685	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.851	-0.905	21.457	-0.125	-0.125	0.000	0.000	0.000	0.000
45	A	56	ASN	0	-0.087	-0.069	19.552	0.009	0.009	0.000	0.000	0.000	0.000
46	A	57	LEU	0	-0.015	0.002	12.888	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.001	0.005	14.074	0.027	0.027	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.014	-0.011	8.714	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	60	VAL	0	0.005	0.001	8.896	0.063	0.063	0.000	0.000	0.000	0.000
50	A	61	GLU	-1	-0.863	-0.956	2.481	-17.369	-14.710	0.789	-1.749	-1.699	-0.024
51	A	62	ILE	0	0.030	0.013	5.877	0.971	0.971	0.000	0.000	0.000	0.000
52	A	63	ASP	-1	-0.876	-0.938	5.042	0.094	0.094	0.000	0.000	0.000	0.000
53	A	64	ARG	1	0.947	0.966	6.879	0.438	0.438	0.000	0.000	0.000	0.000
54	A	65	ASP	-1	-0.881	-0.943	9.081	0.174	0.174	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.031	-0.020	2.676	-1.364	-0.033	1.223	-0.875	-1.679	0.010
56	A	67	VAL	0	0.028	0.018	6.681	0.219	0.219	0.000	0.000	0.000	0.000
57	A	68	ALA	0	-0.023	-0.006	8.855	0.151	0.151	0.000	0.000	0.000	0.000
58	A	69	PHE	0	-0.067	-0.039	8.575	0.083	0.083	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.028	0.005	6.152	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	71	GLN	0	0.036	0.026	10.539	-0.073	-0.073	0.000	0.000	0.000	0.000
61	A	72	LYS	1	0.895	0.943	13.747	-0.241	-0.241	0.000	0.000	0.000	0.000
62	A	73	LYS	1	0.695	0.846	10.768	-0.953	-0.953	0.000	0.000	0.000	0.000
63	A	74	TYR	0	0.046	-0.019	10.853	0.047	0.047	0.000	0.000	0.000	0.000
64	A	75	ASN	0	-0.073	-0.027	15.736	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	76	GLN	0	-0.001	0.004	18.284	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	77	GLN	0	-0.067	-0.034	17.568	0.024	0.024	0.000	0.000	0.000	0.000
67	A	78	LYS	1	0.950	0.955	19.189	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	79	ASN	0	0.000	0.014	19.657	0.004	0.004	0.000	0.000	0.000	0.000
69	A	80	ILE	0	0.012	0.021	13.542	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	81	THR	0	-0.007	0.003	15.292	0.015	0.015	0.000	0.000	0.000	0.000
71	A	82	ILE	0	-0.025	-0.016	10.178	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	83	TYR	0	0.020	0.010	11.433	0.083	0.083	0.000	0.000	0.000	0.000
73	A	84	GLN	0	-0.023	-0.006	9.781	-0.097	-0.097	0.000	0.000	0.000	0.000
74	A	85	ASN	0	-0.031	-0.030	10.081	0.244	0.244	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.775	-0.877	9.738	-1.822	-1.822	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.029	0.005	8.740	0.231	0.231	0.000	0.000	0.000	0.000
77	A	88	LEU	0	-0.067	-0.038	10.611	0.218	0.218	0.000	0.000	0.000	0.000
78	A	89	GLN	0	-0.079	-0.058	12.832	0.241	0.241	0.000	0.000	0.000	0.000
79	A	90	PHE	0	-0.052	0.000	13.130	0.074	0.074	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.771	-0.848	15.183	-0.421	-0.421	0.000	0.000	0.000	0.000
81	A	92	PHE	0	0.007	-0.011	12.502	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	93	SER	0	-0.047	-0.047	18.124	0.050	0.050	0.000	0.000	0.000	0.000
83	A	94	SER	0	-0.099	-0.058	18.883	0.039	0.039	0.000	0.000	0.000	0.000
84	A	95	VAL	0	-0.045	-0.016	16.808	0.018	0.018	0.000	0.000	0.000	0.000
85	A	96	LYS	1	0.947	0.963	20.140	0.264	0.264	0.000	0.000	0.000	0.000
86	A	97	THR	0	0.007	0.003	22.320	0.024	0.024	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.912	-0.949	24.977	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	99	LYS	1	0.800	0.897	25.499	0.193	0.193	0.000	0.000	0.000	0.000
89	A	100	PRO	0	-0.021	-0.016	23.407	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	101	LEU	0	0.023	0.015	17.816	0.009	0.009	0.000	0.000	0.000	0.000
91	A	102	ARG	1	0.757	0.854	18.371	0.196	0.196	0.000	0.000	0.000	0.000
92	A	103	VAL	0	-0.018	-0.004	12.673	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	104	VAL	0	0.035	0.003	11.313	0.084	0.084	0.000	0.000	0.000	0.000
94	A	105	GLY	0	0.075	0.025	8.070	-0.225	-0.225	0.000	0.000	0.000	0.000
95	A	106	ASN	0	-0.077	-0.024	3.187	0.159	0.767	0.090	-0.195	-0.503	-0.001
96	A	107	LEU	0	0.021	0.017	3.949	-2.360	-2.041	0.001	-0.086	-0.234	0.000
97	A	108	PRO	0	0.019	0.012	3.298	0.750	1.108	0.024	-0.073	-0.310	0.000
98	A	109	TYR	0	0.039	0.014	5.709	-0.408	-0.408	0.000	0.000	0.000	0.000
99	A	110	ASN	0	-0.048	-0.036	8.111	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	111	ILE	0	0.055	0.031	7.153	0.009	0.009	0.000	0.000	0.000	0.000
101	A	112	SER	0	0.012	0.001	9.454	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	113	THR	0	-0.032	-0.019	11.482	0.023	0.023	0.000	0.000	0.000	0.000
103	A	114	PRO	0	-0.011	0.000	12.809	0.025	0.025	0.000	0.000	0.000	0.000
104	A	115	LEU	0	0.069	0.032	9.049	0.002	0.002	0.000	0.000	0.000	0.000
105	A	116	LEU	0	0.008	0.006	12.784	0.070	0.070	0.000	0.000	0.000	0.000
106	A	117	PHE	0	-0.048	-0.039	15.320	0.078	0.078	0.000	0.000	0.000	0.000
107	A	118	HIS	0	0.011	0.022	14.355	0.109	0.109	0.000	0.000	0.000	0.000
108	A	119	LEU	0	0.030	0.022	12.923	0.042	0.042	0.000	0.000	0.000	0.000
109	A	120	PHE	0	-0.007	-0.021	17.117	0.061	0.061	0.000	0.000	0.000	0.000
110	A	121	SER	0	-0.093	-0.049	19.748	0.047	0.047	0.000	0.000	0.000	0.000
111	A	122	GLN	0	-0.008	-0.008	17.987	0.039	0.039	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.045	0.024	21.294	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	HIS	0	0.009	0.010	22.305	0.017	0.017	0.000	0.000	0.000	0.000
114	A	125	CYS	0	-0.059	-0.027	20.740	0.032	0.032	0.000	0.000	0.000	0.000
115	A	126	ILE	0	-0.039	-0.005	17.488	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	127	GLU	-1	-0.856	-0.912	20.879	-0.176	-0.176	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.822	-0.910	19.665	-0.249	-0.249	0.000	0.000	0.000	0.000
118	A	129	MET	0	-0.017	0.005	15.182	-0.075	-0.075	0.000	0.000	0.000	0.000
119	A	130	HIS	0	0.025	0.027	14.453	0.121	0.121	0.000	0.000	0.000	0.000
120	A	131	PHE	0	0.018	0.014	9.521	-0.083	-0.083	0.000	0.000	0.000	0.000
121	A	132	MET	0	-0.030	0.002	7.534	0.219	0.219	0.000	0.000	0.000	0.000
122	A	133	LEU	0	0.011	0.007	8.086	-0.259	-0.259	0.000	0.000	0.000	0.000
123	A	134	GLN	0	0.059	0.008	7.517	0.040	0.040	0.000	0.000	0.000	0.000
124	A	135	LYS	1	0.830	0.900	10.773	-0.181	-0.181	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.907	-0.952	14.367	0.010	0.010	0.000	0.000	0.000	0.000
126	A	137	VAL	0	-0.027	-0.019	11.871	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	138	VAL	0	0.046	0.026	13.945	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	139	ARG	1	0.882	0.943	16.435	0.014	0.014	0.000	0.000	0.000	0.000
129	A	140	ARG	1	0.965	0.986	15.787	0.119	0.119	0.000	0.000	0.000	0.000
130	A	141	ILE	0	-0.038	0.005	16.478	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	142	THR	0	-0.045	-0.037	19.758	0.006	0.006	0.000	0.000	0.000	0.000
132	A	143	ALA	0	-0.036	0.016	22.256	0.016	0.016	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.837	-0.915	24.367	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	145	VAL	0	0.021	-0.005	28.132	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	GLY	0	0.037	0.027	30.302	0.008	0.008	0.000	0.000	0.000	0.000
136	A	147	SER	0	-0.097	-0.044	26.795	0.008	0.008	0.000	0.000	0.000	0.000
137	A	148	HIS	0	-0.028	-0.035	23.451	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.843	-0.916	22.164	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	150	TYR	0	-0.056	-0.033	22.802	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	151	GLY	0	0.011	-0.018	24.201	0.012	0.012	0.000	0.000	0.000	0.000
141	A	152	ARG	1	0.973	0.989	22.377	0.248	0.248	0.000	0.000	0.000	0.000
142	A	153	LEU	0	-0.036	-0.014	16.624	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	154	SER	0	0.045	0.014	20.969	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	155	VAL	0	-0.001	0.007	23.008	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	156	MET	0	-0.044	-0.014	22.337	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.045	0.010	19.952	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	158	GLN	0	-0.058	-0.033	21.786	0.005	0.005	0.000	0.000	0.000	0.000
148	A	159	TYR	0	-0.010	0.013	24.869	0.021	0.021	0.000	0.000	0.000	0.000
149	A	160	PHE	0	-0.009	-0.010	22.875	0.006	0.006	0.000	0.000	0.000	0.000
150	A	161	CYS	0	-0.059	-0.007	21.448	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.844	-0.912	23.646	-0.138	-0.138	0.000	0.000	0.000	0.000
152	A	163	ASN	0	-0.057	-0.049	20.240	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.003	-0.009	20.410	0.024	0.024	0.000	0.000	0.000	0.000
154	A	165	TYR	0	-0.024	-0.020	17.923	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.028	-0.009	17.508	0.016	0.016	0.000	0.000	0.000	0.000
156	A	167	PHE	0	0.012	-0.006	14.825	0.025	0.025	0.000	0.000	0.000	0.000
157	A	168	THR	0	-0.004	0.012	16.126	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	169	VAL	0	-0.012	-0.001	11.280	0.010	0.010	0.000	0.000	0.000	0.000
159	A	170	SER	0	0.028	0.009	13.424	0.010	0.010	0.000	0.000	0.000	0.000
160	A	171	PRO	0	0.028	0.003	11.382	0.019	0.019	0.000	0.000	0.000	0.000
161	A	172	GLN	0	0.039	-0.008	11.363	0.048	0.048	0.000	0.000	0.000	0.000
162	A	173	ALA	0	0.012	0.024	11.169	0.019	0.019	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.009	-0.016	5.744	0.112	0.112	0.000	0.000	0.000	0.000
164	A	175	THR	0	-0.031	0.004	7.209	-0.156	-0.156	0.000	0.000	0.000	0.000
165	A	176	PRO	0	0.038	-0.006	4.764	0.239	0.299	-0.001	-0.020	-0.039	0.000
166	A	177	PRO	0	0.043	0.019	7.141	0.025	0.025	0.000	0.000	0.000	0.000
167	A	178	PRO	0	-0.006	0.016	7.398	0.086	0.086	0.000	0.000	0.000	0.000
168	A	179	ARG	1	0.948	0.954	9.025	-0.643	-0.643	0.000	0.000	0.000	0.000
169	A	180	VAL	0	-0.004	0.003	11.070	-0.093	-0.093	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.787	-0.885	11.832	0.189	0.189	0.000	0.000	0.000	0.000
171	A	182	SER	0	-0.022	-0.007	9.630	0.030	0.030	0.000	0.000	0.000	0.000
172	A	183	ALA	0	-0.024	-0.025	11.802	0.021	0.021	0.000	0.000	0.000	0.000
173	A	184	ILE	0	0.045	0.035	11.557	-0.068	-0.068	0.000	0.000	0.000	0.000
174	A	185	ILE	0	-0.045	-0.019	13.562	0.052	0.052	0.000	0.000	0.000	0.000
175	A	186	ARG	1	0.909	0.945	15.258	0.086	0.086	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.014	-0.017	15.510	0.015	0.015	0.000	0.000	0.000	0.000
177	A	188	ILE	0	0.032	0.009	19.306	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	189	PRO	0	0.037	0.016	21.322	0.018	0.018	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.842	0.947	24.142	0.181	0.181	0.000	0.000	0.000	0.000
180	A	191	HIS	0	0.029	0.001	26.973	0.002	0.002	0.000	0.000	0.000	0.000
181	A	192	ASN	0	-0.045	-0.035	30.887	0.006	0.006	0.000	0.000	0.000	0.000
182	A	193	PHE	0	0.016	0.032	29.612	0.011	0.011	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.038	-0.012	34.489	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	195	PRO	0	0.038	0.014	36.348	0.004	0.004	0.000	0.000	0.000	0.000
185	A	196	VAL	0	0.033	0.013	32.718	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	197	ALA	0	-0.004	0.000	31.484	0.008	0.008	0.000	0.000	0.000	0.000
187	A	198	LYS	1	0.942	0.967	33.056	0.120	0.120	0.000	0.000	0.000	0.000
188	A	199	ASN	0	0.011	-0.001	32.475	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	200	LEU	0	0.074	0.028	26.942	0.004	0.004	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.840	-0.908	27.645	-0.256	-0.256	0.000	0.000	0.000	0.000
191	A	202	GLN	0	-0.039	-0.015	29.399	0.001	0.001	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.003	0.006	28.439	0.008	0.008	0.000	0.000	0.000	0.000
193	A	204	SER	0	-0.001	-0.020	25.754	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	205	HIS	0	-0.026	-0.008	27.492	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	206	VAL	0	0.034	0.016	29.867	0.010	0.010	0.000	0.000	0.000	0.000
196	A	207	VAL	0	0.018	0.013	26.670	0.010	0.010	0.000	0.000	0.000	0.000
197	A	208	LYS	1	0.849	0.911	25.620	0.169	0.169	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.828	-0.882	27.360	-0.122	-0.122	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.026	-0.009	30.537	0.012	0.012	0.000	0.000	0.000	0.000
200	A	211	PHE	0	-0.039	-0.024	26.368	0.012	0.012	0.000	0.000	0.000	0.000
201	A	212	SER	0	-0.077	-0.036	27.237	0.001	0.001	0.000	0.000	0.000	0.000
202	A	213	TYR	0	0.021	-0.007	28.282	0.007	0.007	0.000	0.000	0.000	0.000
203	A	214	ARG	1	0.907	0.946	25.790	0.069	0.069	0.000	0.000	0.000	0.000
204	A	215	ARG	1	0.970	0.977	30.021	0.037	0.037	0.000	0.000	0.000	0.000
205	A	216	LYS	1	0.874	0.964	33.306	0.081	0.081	0.000	0.000	0.000	0.000
206	A	217	THR	0	0.055	0.034	35.124	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	218	VAL	0	0.075	0.023	34.718	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	219	GLY	0	0.049	0.032	36.703	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	220	ASN	0	-0.070	-0.043	38.930	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	221	ALA	0	-0.068	-0.036	33.826	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	222	LEU	0	0.041	0.019	33.594	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	223	LYS	1	0.905	0.980	37.273	0.062	0.062	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.816	0.895	34.625	0.112	0.112	0.000	0.000	0.000	0.000
214	A	225	LEU	0	-0.040	-0.018	35.002	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	226	ILE	0	0.029	0.023	39.111	0.000	0.000	0.000	0.000	0.000	0.000
216	A	227	ASN	0	0.004	0.000	41.775	0.006	0.006	0.000	0.000	0.000	0.000
217	A	228	PRO	0	0.019	-0.020	45.195	0.000	0.000	0.000	0.000	0.000	0.000
218	A	229	SER	0	0.019	0.008	46.799	0.000	0.000	0.000	0.000	0.000	0.000
219	A	230	GLN	0	0.072	0.028	43.951	0.000	0.000	0.000	0.000	0.000	0.000
220	A	231	TRP	0	-0.007	0.000	37.954	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	232	PRO	0	0.023	-0.002	44.421	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.012	0.008	45.914	0.001	0.001	0.000	0.000	0.000	0.000
223	A	234	LEU	0	-0.026	-0.001	40.086	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	235	GLU	-1	-0.931	-0.951	42.169	-0.064	-0.064	0.000	0.000	0.000	0.000
225	A	236	ILE	0	-0.021	0.006	37.974	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	ASN	0	0.047	0.011	41.404	0.002	0.002	0.000	0.000	0.000	0.000
227	A	238	PRO	0	0.018	0.012	40.549	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	239	GLN	0	-0.017	-0.034	40.590	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	240	LEU	0	0.009	0.028	37.317	0.004	0.004	0.000	0.000	0.000	0.000
230	A	241	ARG	1	0.922	0.960	33.529	0.036	0.036	0.000	0.000	0.000	0.000
231	A	242	PRO	0	0.047	0.026	31.020	0.001	0.001	0.000	0.000	0.000	0.000
232	A	243	GLN	0	-0.060	-0.048	29.555	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	244	GLU	-1	-0.844	-0.915	30.741	-0.048	-0.048	0.000	0.000	0.000	0.000
234	A	245	LEU	0	-0.041	0.003	33.149	0.002	0.002	0.000	0.000	0.000	0.000
235	A	246	THR	0	0.066	0.020	31.990	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	247	VAL	0	0.053	0.010	28.259	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.894	-0.952	31.053	-0.099	-0.099	0.000	0.000	0.000	0.000
238	A	249	ASP	-1	-0.784	-0.871	34.356	-0.082	-0.082	0.000	0.000	0.000	0.000
239	A	250	PHE	0	-0.014	-0.022	30.827	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	251	VAL	0	-0.014	-0.002	31.999	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	252	LYS	1	0.859	0.931	34.153	0.081	0.081	0.000	0.000	0.000	0.000
242	A	253	ILE	0	-0.040	-0.022	35.622	0.002	0.002	0.000	0.000	0.000	0.000
243	A	254	SER	0	-0.013	-0.017	32.899	0.002	0.002	0.000	0.000	0.000	0.000
244	A	255	ASN	0	0.000	-0.028	35.573	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	256	ILE	0	-0.052	-0.004	38.218	0.003	0.003	0.000	0.000	0.000	0.000
246	A	257	LEU	0	-0.031	-0.010	36.573	0.003	0.003	0.000	0.000	0.000	0.000
247	A	258	ASN	0	-0.029	0.000	35.671	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:DGN)