FMO DATABASE

FMODB ID: RYL28

Calculation Name: 2PQA-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PQA

Chain ID: A

ChEMBL ID:

UniProt ID: P15927

Base Structure: X-ray

Registration Date: 2025-07-08

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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1115228.916193
FMO2-HF: Nuclear repulsion	1063446.171587
FMO2-HF: Total energy	-51782.744606
FMO2-MP2: Total energy	-51931.540059

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:42:ARG)

Summations of interaction energy for fragment #1(A:42:ARG)

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.
1.042	2.629	-0.008	-0.868	-0.71	0.002

Interaction energy analysis for fragmet #1(A:42:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.116 / q_NPA : 0.035

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].
4	A	43	ALA	0	-0.071	0.097	4.447	-0.110	0.116	0.000	-0.127	-0.098	0.000
5	A	44	GLN	0	0.086	-0.083	3.819	1.675	3.036	-0.008	-0.741	-0.612	0.002
6	A	44	GLN	0	-0.056	0.108	6.999	-0.157	-0.157	0.000	0.000	0.000	0.000
7	A	45	HIS	0	-0.031	-0.133	6.050	0.276	0.276	0.000	0.000	0.000	0.000
8	A	45	HIS	0	-0.083	0.100	5.955	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	46	ILE	0	0.117	-0.082	7.620	-0.132	-0.132	0.000	0.000	0.000	0.000
10	A	46	ILE	0	-0.082	0.098	10.707	0.000	0.000	0.000	0.000	0.000	0.000
11	A	47	VAL	0	0.059	-0.115	11.349	0.072	0.072	0.000	0.000	0.000	0.000
12	A	47	VAL	0	-0.086	0.102	10.897	0.000	0.000	0.000	0.000	0.000	0.000
13	A	48	PRO	0	0.026	-0.063	13.304	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	49	CYS	0	0.069	-0.040	17.031	0.011	0.011	0.000	0.000	0.000	0.000
15	A	49	CYS	0	-0.129	0.091	16.246	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	50	THR	0	0.118	-0.038	19.153	0.002	0.002	0.000	0.000	0.000	0.000
17	A	50	THR	0	-0.016	0.050	22.949	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	51	ILE	0	0.145	-0.092	21.501	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	51	ILE	0	-0.095	0.135	23.960	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	52	SER	0	0.015	-0.091	22.955	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	52	SER	0	-0.016	0.079	25.354	0.004	0.004	0.000	0.000	0.000	0.000
22	A	53	GLN	0	0.088	-0.104	20.227	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	53	GLN	0	-0.048	0.124	19.177	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	54	LEU	0	0.070	-0.074	18.641	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	54	LEU	0	-0.049	0.099	17.544	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	55	LEU	0	0.011	-0.123	19.707	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	55	LEU	0	-0.083	0.095	23.702	0.001	0.001	0.000	0.000	0.000	0.000
28	A	56	SER	0	0.000	-0.090	21.775	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	56	SER	0	-0.056	0.047	20.421	0.006	0.006	0.000	0.000	0.000	0.000
30	A	57	ALA	0	0.114	-0.075	17.282	0.009	0.009	0.000	0.000	0.000	0.000
31	A	57	ALA	0	-0.078	0.107	16.318	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	58	THR	0	-0.030	-0.089	17.523	0.000	0.000	0.000	0.000	0.000	0.000
33	A	58	THR	0	-0.012	0.077	17.906	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	59	LEU	0	0.112	-0.075	16.274	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	59	LEU	0	-0.128	0.095	15.730	0.006	0.006	0.000	0.000	0.000	0.000
36	A	60	VAL	0	0.066	-0.109	15.721	0.024	0.024	0.000	0.000	0.000	0.000
37	A	60	VAL	0	-0.110	0.081	15.907	0.005	0.005	0.000	0.000	0.000	0.000
38	A	61	ASP	0	0.076	-0.070	14.979	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	61	ASP	-1	-0.992	-0.863	15.402	-0.273	-0.273	0.000	0.000	0.000	0.000
40	A	62	GLU	0	0.046	-0.118	14.388	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	62	GLU	-1	-1.024	-0.881	14.554	-0.334	-0.334	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.092	-0.127	11.705	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	63	VAL	0	-0.112	0.110	9.961	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	64	PHE	0	0.086	-0.091	12.180	0.055	0.055	0.000	0.000	0.000	0.000
45	A	64	PHE	0	-0.105	0.073	13.316	0.014	0.014	0.000	0.000	0.000	0.000
46	A	65	ARG	0	0.077	-0.071	11.753	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	65	ARG	1	0.768	1.021	10.323	0.278	0.278	0.000	0.000	0.000	0.000
48	A	66	ILE	0	0.100	-0.138	13.285	0.005	0.005	0.000	0.000	0.000	0.000
49	A	66	ILE	0	-0.064	0.124	14.560	0.002	0.002	0.000	0.000	0.000	0.000
50	A	67	GLY	0	0.027	-0.091	14.065	0.020	0.020	0.000	0.000	0.000	0.000
51	A	68	ASN	0	0.060	0.008	13.393	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	68	ASN	0	-0.100	0.063	13.002	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	69	VAL	0	0.077	-0.100	9.823	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	69	VAL	0	-0.069	0.102	8.897	0.009	0.009	0.000	0.000	0.000	0.000
55	A	70	GLU	0	0.026	-0.093	8.467	0.017	0.017	0.000	0.000	0.000	0.000
56	A	70	GLU	-1	-0.873	-0.789	6.727	-0.535	-0.535	0.000	0.000	0.000	0.000
57	A	71	ILE	0	0.039	-0.141	8.227	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	71	ILE	0	-0.027	0.122	9.581	0.010	0.010	0.000	0.000	0.000	0.000
59	A	72	SER	0	0.001	-0.004	9.565	0.040	0.040	0.000	0.000	0.000	0.000
60	A	72	SER	0	-0.080	0.019	8.805	0.021	0.021	0.000	0.000	0.000	0.000
61	A	73	GLN	0	0.179	-0.120	10.147	0.051	0.051	0.000	0.000	0.000	0.000
62	A	73	GLN	0	-0.082	0.084	9.669	0.014	0.014	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.023	-0.108	11.983	0.020	0.020	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.047	0.114	14.016	0.003	0.003	0.000	0.000	0.000	0.000
65	A	75	THR	0	0.093	-0.094	15.024	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	75	THR	0	-0.054	0.070	16.368	0.008	0.008	0.000	0.000	0.000	0.000
67	A	76	ILE	0	0.043	-0.075	18.059	0.007	0.007	0.000	0.000	0.000	0.000
68	A	76	ILE	0	-0.103	0.100	20.819	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	77	VAL	0	0.066	-0.135	21.469	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	77	VAL	0	-0.062	0.126	23.097	0.002	0.002	0.000	0.000	0.000	0.000
71	A	78	GLY	0	0.008	-0.105	24.873	0.001	0.001	0.000	0.000	0.000	0.000
72	A	79	ILE	0	0.114	0.012	28.105	0.001	0.001	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.117	0.115	31.996	0.000	0.000	0.000	0.000	0.000	0.000
74	A	80	ILE	0	0.131	-0.118	31.031	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	80	ILE	0	-0.102	0.123	29.688	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	81	ARG	0	0.083	-0.091	31.947	0.005	0.005	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.716	0.988	33.052	0.025	0.025	0.000	0.000	0.000	0.000
78	A	82	HIS	0	0.093	-0.103	33.307	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.090	0.076	34.241	0.002	0.002	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.089	-0.098	32.747	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.065	0.112	33.596	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	GLU	0	0.047	-0.141	33.018	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-1.030	-0.852	33.226	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	85	LYS	0	0.049	-0.080	32.959	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.890	1.063	35.579	0.044	0.044	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.159	-0.062	32.142	0.005	0.005	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.081	0.094	31.296	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	87	PRO	0	-0.081	-0.148	33.045	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	THR	0	0.027	0.046	30.057	0.005	0.005	0.000	0.000	0.000	0.000
90	A	88	THR	0	-0.055	0.034	29.054	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	89	ASN	0	0.089	-0.009	27.876	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	89	ASN	0	-0.131	0.007	26.097	0.004	0.004	0.000	0.000	0.000	0.000
93	A	90	ILE	0	0.136	-0.080	28.532	0.004	0.004	0.000	0.000	0.000	0.000
94	A	90	ILE	0	-0.098	0.111	29.509	0.001	0.001	0.000	0.000	0.000	0.000
95	A	91	VAL	0	0.095	-0.107	28.085	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	91	VAL	0	-0.104	0.098	28.234	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	92	TYR	0	0.092	-0.084	28.249	0.007	0.007	0.000	0.000	0.000	0.000
98	A	92	TYR	0	-0.054	0.115	27.383	0.002	0.002	0.000	0.000	0.000	0.000
99	A	93	LYS	0	0.097	-0.072	28.432	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	93	LYS	1	0.783	1.013	30.355	0.071	0.071	0.000	0.000	0.000	0.000
101	A	94	ILE	0	0.118	-0.090	27.350	0.007	0.007	0.000	0.000	0.000	0.000
102	A	94	ILE	0	-0.093	0.107	25.658	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	95	ASP	0	0.082	-0.124	27.927	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	95	ASP	-1	-0.916	-0.799	31.408	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	96	ASP	0	0.070	-0.055	27.083	0.005	0.005	0.000	0.000	0.000	0.000
106	A	96	ASP	-1	-0.771	-0.764	25.436	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	97	MET	0	0.157	-0.101	28.520	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	97	MET	0	-0.085	0.095	31.516	0.001	0.001	0.000	0.000	0.000	0.000
109	A	98	THR	0	-0.048	-0.068	27.436	0.001	0.001	0.000	0.000	0.000	0.000
110	A	98	THR	0	-0.112	0.002	26.339	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	99	ALA	0	0.097	-0.066	28.159	0.001	0.001	0.000	0.000	0.000	0.000
112	A	99	ALA	0	-0.076	0.054	27.554	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	100	ALA	0	0.128	-0.068	29.473	0.004	0.004	0.000	0.000	0.000	0.000
114	A	100	ALA	0	-0.102	0.089	30.475	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	101	PRO	0	-0.017	-0.108	28.743	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	102	MET	0	0.069	0.014	25.102	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	102	MET	0	-0.092	0.101	22.198	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	103	ASP	0	0.092	-0.086	26.213	0.006	0.006	0.000	0.000	0.000	0.000
119	A	103	ASP	-1	-0.963	-0.839	26.161	-0.090	-0.090	0.000	0.000	0.000	0.000
120	A	104	VAL	0	0.038	-0.134	23.653	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	104	VAL	0	-0.049	0.121	22.610	0.000	0.000	0.000	0.000	0.000	0.000
122	A	105	ARG	0	0.092	-0.066	23.573	0.013	0.013	0.000	0.000	0.000	0.000
123	A	105	ARG	1	0.818	1.012	22.968	0.141	0.141	0.000	0.000	0.000	0.000
124	A	106	GLN	0	0.100	-0.081	23.409	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	106	GLN	0	-0.058	0.090	24.486	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	107	TRP	0	0.039	-0.110	25.112	0.004	0.004	0.000	0.000	0.000	0.000
127	A	107	TRP	0	-0.093	0.091	22.285	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	108	VAL	0	0.096	-0.106	26.650	0.000	0.000	0.000	0.000	0.000	0.000
129	A	108	VAL	0	-0.072	0.077	29.169	0.000	0.000	0.000	0.000	0.000	0.000
130	A	109	ASP	0	0.096	-0.092	29.402	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	109	ASP	-1	-0.935	-0.804	29.829	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	110	THR	0	-0.005	-0.119	31.354	0.004	0.004	0.000	0.000	0.000	0.000
133	A	110	THR	0	-0.064	0.023	34.453	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	111	ASP	0	0.002	-0.076	34.583	0.004	0.004	0.000	0.000	0.000	0.000
135	A	111	ASP	-1	-1.011	-0.854	35.631	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	112	ASP	0	0.154	-0.066	32.738	0.000	0.000	0.000	0.000	0.000	0.000
137	A	112	ASP	-1	-1.009	-0.920	32.712	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	113	THR	0	-0.085	-0.113	32.664	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	113	THR	0	-0.100	0.036	33.482	0.002	0.002	0.000	0.000	0.000	0.000
140	A	114	SER	0	-0.123	-0.131	29.961	0.005	0.005	0.000	0.000	0.000	0.000
141	A	114	SER	0	-0.132	-0.054	29.330	0.003	0.003	0.000	0.000	0.000	0.000
142	A	115	SER	0	0.004	-0.034	28.256	0.003	0.003	0.000	0.000	0.000	0.000
143	A	115	SER	-1	-0.527	-0.661	29.542	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	116	GLU	0	0.014	-0.010	29.322	0.004	0.004	0.000	0.000	0.000	0.000
145	A	116	GLU	-1	-0.969	-0.885	28.723	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	117	ASN	0	0.128	-0.104	31.816	0.003	0.003	0.000	0.000	0.000	0.000
147	A	117	ASN	0	-0.078	0.074	35.494	0.002	0.002	0.000	0.000	0.000	0.000
148	A	118	THR	0	0.027	-0.282	34.002	0.000	0.000	0.000	0.000	0.000	0.000
149	A	118	THR	0	0.050	0.134	32.311	0.002	0.002	0.000	0.000	0.000	0.000
150	A	119	VAL	0	-0.187	-0.019	32.948	0.000	0.000	0.000	0.000	0.000	0.000
151	A	119	VAL	0	-0.121	0.052	33.029	0.000	0.000	0.000	0.000	0.000	0.000
152	A	120	VAL	0	0.101	-0.099	31.942	0.004	0.004	0.000	0.000	0.000	0.000
153	A	120	VAL	0	-0.071	0.127	30.098	0.000	0.000	0.000	0.000	0.000	0.000
154	A	121	PRO	0	0.001	-0.099	33.273	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	122	PRO	0	0.005	-0.015	34.887	0.000	0.000	0.000	0.000	0.000	0.000
156	A	123	GLU	0	0.101	0.012	35.580	0.002	0.002	0.000	0.000	0.000	0.000
157	A	123	GLU	-1	-0.984	-0.837	37.880	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	124	THR	0	-0.009	-0.130	33.654	0.004	0.004	0.000	0.000	0.000	0.000
159	A	124	THR	0	-0.050	0.057	32.170	0.001	0.001	0.000	0.000	0.000	0.000
160	A	125	TYR	0	0.089	-0.063	30.788	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	125	TYR	0	-0.066	0.097	29.521	0.001	0.001	0.000	0.000	0.000	0.000
162	A	126	VAL	0	0.096	-0.123	27.937	0.006	0.006	0.000	0.000	0.000	0.000
163	A	126	VAL	0	-0.096	0.126	26.128	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	127	LYS	0	0.176	-0.051	23.781	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	127	LYS	1	0.800	1.022	20.289	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	128	VAL	0	0.009	-0.152	22.024	0.001	0.001	0.000	0.000	0.000	0.000
167	A	128	VAL	0	-0.051	0.112	20.672	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	129	ALA	0	0.129	-0.061	18.022	0.002	0.002	0.000	0.000	0.000	0.000
169	A	129	ALA	0	-0.119	0.084	17.004	0.003	0.003	0.000	0.000	0.000	0.000
170	A	130	GLY	0	0.026	-0.101	16.978	0.003	0.003	0.000	0.000	0.000	0.000
171	A	131	HIS	0	0.037	-0.021	14.224	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	131	HIS	0	-0.045	0.086	12.628	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	132	LEU	0	0.151	-0.068	14.414	0.032	0.032	0.000	0.000	0.000	0.000
174	A	132	LEU	0	-0.104	0.118	14.749	0.002	0.002	0.000	0.000	0.000	0.000
175	A	133	ARG	0	0.005	-0.131	15.637	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	133	ARG	1	0.802	1.057	14.266	0.364	0.364	0.000	0.000	0.000	0.000
177	A	134	SER	0	0.123	-0.075	18.242	0.021	0.021	0.000	0.000	0.000	0.000
178	A	134	SER	0	-0.017	0.074	19.773	0.006	0.006	0.000	0.000	0.000	0.000
179	A	135	PHE	0	0.031	-0.081	20.777	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	135	PHE	0	-0.088	0.093	20.702	0.002	0.002	0.000	0.000	0.000	0.000
181	A	136	GLN	0	0.067	-0.076	23.656	0.008	0.008	0.000	0.000	0.000	0.000
182	A	136	GLN	0	-0.065	0.088	27.206	0.003	0.003	0.000	0.000	0.000	0.000
183	A	137	ASN	0	0.041	-0.049	24.177	0.009	0.009	0.000	0.000	0.000	0.000
184	A	137	ASN	0	-0.092	0.056	24.539	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	138	LYS	0	0.194	-0.093	25.105	0.008	0.008	0.000	0.000	0.000	0.000
186	A	138	LYS	1	0.780	1.037	26.078	0.100	0.100	0.000	0.000	0.000	0.000
187	A	139	LYS	0	0.080	-0.126	21.704	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	139	LYS	1	0.768	1.005	19.281	0.144	0.144	0.000	0.000	0.000	0.000
189	A	140	SER	0	-0.020	-0.061	21.076	0.017	0.017	0.000	0.000	0.000	0.000
190	A	140	SER	0	-0.026	0.062	22.466	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	141	LEU	0	0.048	-0.117	19.430	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	141	LEU	0	-0.023	0.130	18.088	0.002	0.002	0.000	0.000	0.000	0.000
193	A	142	VAL	0	0.094	-0.087	18.794	0.025	0.025	0.000	0.000	0.000	0.000
194	A	142	VAL	0	-0.145	0.085	18.254	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	143	ALA	0	0.067	-0.109	18.373	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	143	ALA	0	-0.035	0.117	21.882	0.004	0.004	0.000	0.000	0.000	0.000
197	A	144	PHE	0	0.069	-0.078	18.328	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	144	PHE	0	-0.148	0.055	15.940	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	145	LYS	0	0.118	-0.061	19.770	0.009	0.009	0.000	0.000	0.000	0.000
200	A	145	LYS	1	0.871	1.055	18.294	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	146	ILE	0	0.107	-0.109	21.995	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	146	ILE	0	-0.065	0.113	23.920	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	147	MET	0	0.054	-0.101	24.682	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	147	MET	0	-0.106	0.087	21.228	0.006	0.006	0.000	0.000	0.000	0.000
205	A	148	PRO	0	0.054	-0.085	26.204	0.001	0.001	0.000	0.000	0.000	0.000
206	A	149	LEU	0	0.060	0.006	29.059	0.004	0.004	0.000	0.000	0.000	0.000
207	A	149	LEU	0	-0.103	0.085	26.057	0.000	0.000	0.000	0.000	0.000	0.000
208	A	150	GLU	0	0.122	-0.077	29.765	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	150	GLU	-1	-1.004	-0.858	31.730	0.006	0.006	0.000	0.000	0.000	0.000
210	A	151	ASP	0	0.097	-0.116	30.897	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	151	ASP	-1	-0.913	-0.775	30.450	0.034	0.034	0.000	0.000	0.000	0.000
212	A	152	MET	0	0.102	-0.104	30.139	0.002	0.002	0.000	0.000	0.000	0.000
213	A	152	MET	0	-0.101	0.109	31.692	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	153	ASN	0	0.080	-0.108	30.677	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	153	ASN	0	-0.124	0.052	30.639	0.001	0.001	0.000	0.000	0.000	0.000
216	A	154	GLU	0	0.078	-0.148	26.601	0.007	0.007	0.000	0.000	0.000	0.000
217	A	154	GLU	-1	-0.951	-0.814	25.236	0.030	0.030	0.000	0.000	0.000	0.000
218	A	155	PHE	0	0.080	-0.063	25.713	0.001	0.001	0.000	0.000	0.000	0.000
219	A	155	PHE	0	-0.106	0.079	28.216	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	156	THR	0	-0.022	-0.094	26.893	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	156	THR	0	-0.024	0.054	29.347	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	157	THR	0	0.018	-0.090	25.431	0.000	0.000	0.000	0.000	0.000	0.000
223	A	157	THR	0	-0.045	0.067	23.322	0.003	0.003	0.000	0.000	0.000	0.000
224	A	158	HIS	0	0.131	-0.043	22.337	0.010	0.010	0.000	0.000	0.000	0.000
225	A	158	HIS	0	-0.064	0.075	20.487	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	159	ILE	0	0.068	-0.085	22.246	0.000	0.000	0.000	0.000	0.000	0.000
227	A	159	ILE	0	-0.078	0.097	26.230	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	160	LEU	0	0.061	-0.122	23.520	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	160	LEU	0	-0.086	0.106	24.266	0.001	0.001	0.000	0.000	0.000	0.000
230	A	161	GLU	0	0.025	-0.124	19.981	0.011	0.011	0.000	0.000	0.000	0.000
231	A	161	GLU	-1	-0.885	-0.832	18.962	0.062	0.062	0.000	0.000	0.000	0.000
232	A	162	VAL	0	0.060	-0.088	18.737	0.012	0.012	0.000	0.000	0.000	0.000
233	A	162	VAL	0	-0.109	0.102	20.064	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	163	ILE	0	0.103	-0.077	19.349	0.000	0.000	0.000	0.000	0.000	0.000
235	A	163	ILE	0	-0.083	0.085	23.165	0.000	0.000	0.000	0.000	0.000	0.000
236	A	164	ASN	0	0.105	-0.087	19.787	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	164	ASN	0	-0.107	0.065	18.177	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	165	ALA	0	0.085	-0.103	15.700	0.022	0.022	0.000	0.000	0.000	0.000
239	A	165	ALA	0	-0.054	0.117	14.958	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	166	HIS	0	0.064	-0.102	15.379	0.014	0.014	0.000	0.000	0.000	0.000
241	A	166	HIS	0	-0.130	0.067	17.142	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	167	MET	0	0.101	-0.107	17.597	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	167	MET	0	-0.137	0.077	19.816	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	168	VAL	0	0.018	-0.100	15.118	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	168	VAL	0	-0.097	0.093	13.116	0.007	0.007	0.000	0.000	0.000	0.000
246	A	169	LEU	0	0.043	-0.123	13.315	0.026	0.026	0.000	0.000	0.000	0.000
247	A	169	LEU	0	-0.036	0.103	11.312	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	170	SER	0	0.089	-0.038	14.227	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	170	SER	0	-0.053	0.059	19.015	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	171	LYS	0	-0.015	-0.138	17.220	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	171	LYS	1	0.871	1.075	16.988	-0.098	-0.098	0.000	0.000	0.000	0.000
252	A	172	ALA	0	-0.147	-0.154	13.057	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	172	ALA	0	0.060	0.050	12.350	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:42:ARG)