FMO DATABASE

FMODB ID: K2V53

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1113642.139404
FMO2-HF: Nuclear repulsion	1061860.918634
FMO2-HF: Total energy	-51781.22077
FMO2-MP2: Total energy	-51930.052889

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.
0.933	2.493	-0.01	-0.848	-0.703	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 : 0.119 / 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	-0.069	0.089	4.611	-0.155	0.031	-0.001	-0.098	-0.088	0.000
5	A	44	GLN	0	0.088	-0.094	3.856	1.814	3.188	-0.009	-0.750	-0.615	0.002
6	A	44	GLN	0	-0.052	0.114	7.102	-0.191	-0.191	0.000	0.000	0.000	0.000
7	A	45	HIS	0	-0.055	-0.117	6.105	0.233	0.233	0.000	0.000	0.000	0.000
8	A	45	HIS	0	-0.081	0.091	6.258	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	46	ILE	0	0.180	-0.088	7.647	-0.137	-0.137	0.000	0.000	0.000	0.000
10	A	46	ILE	0	-0.094	0.107	10.709	0.004	0.004	0.000	0.000	0.000	0.000
11	A	47	VAL	0	0.037	-0.118	11.372	0.073	0.073	0.000	0.000	0.000	0.000
12	A	47	VAL	0	-0.077	0.105	10.904	0.001	0.001	0.000	0.000	0.000	0.000
13	A	48	PRO	0	0.015	-0.074	13.309	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	49	CYS	0	0.030	-0.057	17.039	0.010	0.010	0.000	0.000	0.000	0.000
15	A	49	CYS	0	-0.126	0.106	16.202	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	50	THR	0	0.145	-0.050	19.152	0.002	0.002	0.000	0.000	0.000	0.000
17	A	50	THR	0	-0.016	0.056	22.375	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	51	ILE	0	0.078	-0.096	21.502	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	51	ILE	0	-0.086	0.127	23.640	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	52	SER	0	0.032	-0.120	22.954	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	52	SER	0	-0.011	0.102	25.169	0.003	0.003	0.000	0.000	0.000	0.000
22	A	53	GLN	0	0.086	-0.118	20.251	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	53	GLN	0	-0.063	0.140	19.164	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	54	LEU	0	0.085	-0.091	18.641	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	54	LEU	0	-0.051	0.108	17.362	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	55	LEU	0	-0.005	-0.151	19.706	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	55	LEU	0	-0.078	0.105	23.797	0.001	0.001	0.000	0.000	0.000	0.000
28	A	56	SER	0	-0.022	-0.085	21.774	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	56	SER	0	-0.046	0.056	20.362	0.006	0.006	0.000	0.000	0.000	0.000
30	A	57	ALA	0	0.141	-0.086	17.297	0.008	0.008	0.000	0.000	0.000	0.000
31	A	57	ALA	0	-0.089	0.117	16.349	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	58	THR	0	-0.051	-0.062	17.550	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	58	THR	0	-0.009	0.051	18.173	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	59	LEU	0	0.155	-0.084	16.267	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	59	LEU	0	-0.132	0.092	15.908	0.005	0.005	0.000	0.000	0.000	0.000
36	A	60	VAL	0	0.046	-0.093	15.708	0.023	0.023	0.000	0.000	0.000	0.000
37	A	60	VAL	0	-0.107	0.079	16.088	0.006	0.006	0.000	0.000	0.000	0.000
38	A	61	ASP	0	0.048	-0.091	14.967	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	61	ASP	-1	-0.991	-0.863	15.423	-0.289	-0.289	0.000	0.000	0.000	0.000
40	A	62	GLU	0	0.059	-0.119	14.372	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	62	GLU	-1	-1.011	-0.873	14.431	-0.365	-0.365	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.105	-0.119	11.778	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	63	VAL	0	-0.105	0.108	10.154	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	64	PHE	0	0.090	-0.105	12.145	0.057	0.057	0.000	0.000	0.000	0.000
45	A	64	PHE	0	-0.122	0.085	13.079	0.012	0.012	0.000	0.000	0.000	0.000
46	A	65	ARG	0	0.044	-0.075	11.748	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	65	ARG	1	0.859	1.068	10.499	0.251	0.251	0.000	0.000	0.000	0.000
48	A	66	ILE	0	0.107	-0.137	13.290	0.001	0.001	0.000	0.000	0.000	0.000
49	A	66	ILE	0	-0.044	0.134	14.562	0.003	0.003	0.000	0.000	0.000	0.000
50	A	67	GLY	0	0.018	-0.083	14.071	0.024	0.024	0.000	0.000	0.000	0.000
51	A	68	ASN	0	0.061	0.020	13.399	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	68	ASN	0	-0.111	0.057	13.043	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	69	VAL	0	0.062	-0.102	9.833	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	69	VAL	0	-0.063	0.093	8.815	0.011	0.011	0.000	0.000	0.000	0.000
55	A	70	GLU	0	0.035	-0.105	8.467	0.019	0.019	0.000	0.000	0.000	0.000
56	A	70	GLU	-1	-0.979	-0.853	6.757	-0.726	-0.726	0.000	0.000	0.000	0.000
57	A	71	ILE	0	0.022	-0.132	8.229	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	71	ILE	0	-0.011	0.117	9.600	0.009	0.009	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.076	-0.016	9.641	0.029	0.029	0.000	0.000	0.000	0.000
60	A	72	SER	0	-0.041	0.039	8.897	0.027	0.027	0.000	0.000	0.000	0.000
61	A	73	GLN	0	0.244	-0.109	10.142	0.041	0.041	0.000	0.000	0.000	0.000
62	A	73	GLN	0	-0.134	0.076	9.298	0.087	0.087	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.044	-0.102	11.979	0.032	0.032	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.040	0.110	14.099	0.002	0.002	0.000	0.000	0.000	0.000
65	A	75	THR	0	0.087	-0.084	15.024	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	75	THR	0	-0.051	0.049	16.158	0.012	0.012	0.000	0.000	0.000	0.000
67	A	76	ILE	0	0.009	-0.080	18.080	0.007	0.007	0.000	0.000	0.000	0.000
68	A	76	ILE	0	-0.094	0.110	21.052	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	77	VAL	0	0.055	-0.140	21.484	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	77	VAL	0	-0.059	0.129	23.059	0.002	0.002	0.000	0.000	0.000	0.000
71	A	78	GLY	0	0.030	-0.099	24.891	0.000	0.000	0.000	0.000	0.000	0.000
72	A	79	ILE	0	0.079	0.000	28.109	0.001	0.001	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.112	0.115	31.979	0.000	0.000	0.000	0.000	0.000	0.000
74	A	80	ILE	0	0.125	-0.099	31.029	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	80	ILE	0	-0.097	0.114	29.704	0.000	0.000	0.000	0.000	0.000	0.000
76	A	81	ARG	0	0.063	-0.101	31.944	0.004	0.004	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.777	1.014	32.950	0.018	0.018	0.000	0.000	0.000	0.000
78	A	82	HIS	0	0.108	-0.094	33.301	0.003	0.003	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.107	0.082	34.276	0.002	0.002	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.111	-0.111	32.741	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.066	0.122	33.568	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	GLU	0	0.031	-0.158	33.004	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-1.014	-0.835	33.267	-0.068	-0.068	0.000	0.000	0.000	0.000
84	A	85	LYS	0	0.033	-0.085	32.949	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.895	1.062	35.823	0.038	0.038	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.154	-0.051	32.131	0.005	0.005	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.066	0.084	31.320	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	87	PRO	0	-0.079	-0.137	32.778	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	THR	0	0.035	0.061	30.069	0.005	0.005	0.000	0.000	0.000	0.000
90	A	88	THR	0	-0.060	0.018	28.702	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	89	ASN	0	0.093	-0.020	27.860	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	89	ASN	0	-0.114	0.016	25.994	0.005	0.005	0.000	0.000	0.000	0.000
93	A	90	ILE	0	0.098	-0.085	28.523	0.003	0.003	0.000	0.000	0.000	0.000
94	A	90	ILE	0	-0.070	0.116	29.570	0.001	0.001	0.000	0.000	0.000	0.000
95	A	91	VAL	0	0.086	-0.109	28.074	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	91	VAL	0	-0.095	0.109	28.277	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	92	TYR	0	0.094	-0.104	28.237	0.007	0.007	0.000	0.000	0.000	0.000
98	A	92	TYR	0	-0.051	0.127	27.329	0.002	0.002	0.000	0.000	0.000	0.000
99	A	93	LYS	0	0.091	-0.065	28.425	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	93	LYS	1	0.837	1.047	30.589	0.055	0.055	0.000	0.000	0.000	0.000
101	A	94	ILE	0	0.085	-0.092	27.322	0.006	0.006	0.000	0.000	0.000	0.000
102	A	94	ILE	0	-0.068	0.103	25.674	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	95	ASP	0	0.109	-0.124	27.925	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	95	ASP	-1	-0.925	-0.815	31.399	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	96	ASP	0	0.056	-0.068	27.119	0.005	0.005	0.000	0.000	0.000	0.000
106	A	96	ASP	-1	-0.713	-0.729	25.210	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	97	MET	0	0.180	-0.106	28.521	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	97	MET	0	-0.123	0.099	31.416	0.000	0.000	0.000	0.000	0.000	0.000
109	A	98	THR	0	-0.087	-0.077	27.322	0.001	0.001	0.000	0.000	0.000	0.000
110	A	98	THR	0	-0.068	0.002	26.336	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	99	ALA	0	0.075	-0.052	28.201	0.000	0.000	0.000	0.000	0.000	0.000
112	A	99	ALA	0	-0.070	0.050	27.586	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	100	ALA	0	0.133	-0.063	29.473	0.004	0.004	0.000	0.000	0.000	0.000
114	A	100	ALA	0	-0.106	0.084	30.477	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	101	PRO	0	-0.036	-0.114	28.740	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	102	MET	0	0.078	0.009	25.085	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	102	MET	0	-0.097	0.100	22.065	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	103	ASP	0	0.123	-0.111	26.212	0.007	0.007	0.000	0.000	0.000	0.000
119	A	103	ASP	-1	-1.017	-0.860	26.114	-0.084	-0.084	0.000	0.000	0.000	0.000
120	A	104	VAL	0	0.012	-0.131	23.647	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	104	VAL	0	-0.034	0.119	22.755	0.001	0.001	0.000	0.000	0.000	0.000
122	A	105	ARG	0	0.067	-0.077	23.556	0.012	0.012	0.000	0.000	0.000	0.000
123	A	105	ARG	1	0.823	1.033	23.302	0.128	0.128	0.000	0.000	0.000	0.000
124	A	106	GLN	0	0.104	-0.087	23.399	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	106	GLN	0	-0.006	0.112	24.061	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	107	TRP	0	0.042	-0.114	25.092	0.003	0.003	0.000	0.000	0.000	0.000
127	A	107	TRP	0	-0.098	0.092	21.900	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	108	VAL	0	0.025	-0.111	26.638	0.000	0.000	0.000	0.000	0.000	0.000
129	A	108	VAL	0	-0.041	0.071	28.866	0.000	0.000	0.000	0.000	0.000	0.000
130	A	109	ASP	0	0.114	-0.123	29.402	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	109	ASP	-1	-0.924	-0.785	29.890	-0.048	-0.048	0.000	0.000	0.000	0.000
132	A	110	THR	0	-0.041	-0.081	31.354	0.005	0.005	0.000	0.000	0.000	0.000
133	A	110	THR	0	-0.060	0.024	34.354	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	111	ASP	0	-0.055	-0.171	34.577	0.004	0.004	0.000	0.000	0.000	0.000
135	A	111	ASP	-1	-0.990	-0.867	35.780	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	112	ASP	0	0.266	-0.025	32.744	0.000	0.000	0.000	0.000	0.000	0.000
137	A	112	ASP	-1	-0.989	-0.825	33.554	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	113	THR	0	-0.159	-0.163	32.722	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	113	THR	0	-0.082	0.032	33.555	0.002	0.002	0.000	0.000	0.000	0.000
140	A	114	SER	0	-0.129	-0.109	29.961	0.006	0.006	0.000	0.000	0.000	0.000
141	A	114	SER	0	-0.168	-0.079	29.096	0.002	0.002	0.000	0.000	0.000	0.000
142	A	115	SER	0	0.045	-0.032	28.199	0.006	0.006	0.000	0.000	0.000	0.000
143	A	115	SER	-1	-0.572	-0.689	29.437	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	116	GLU	0	0.106	0.014	29.431	0.005	0.005	0.000	0.000	0.000	0.000
145	A	116	GLU	-1	-0.989	-0.864	28.751	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	117	ASN	0	0.096	-0.128	32.205	0.003	0.003	0.000	0.000	0.000	0.000
147	A	117	ASN	0	-0.069	0.083	35.905	0.001	0.001	0.000	0.000	0.000	0.000
148	A	118	THR	0	-0.049	-0.212	34.304	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	118	THR	0	-0.094	0.123	32.490	0.002	0.002	0.000	0.000	0.000	0.000
150	A	119	VAL	0	-0.026	-0.097	32.941	0.000	0.000	0.000	0.000	0.000	0.000
151	A	119	VAL	0	-0.106	0.046	33.078	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	120	VAL	0	0.088	-0.096	31.939	0.004	0.004	0.000	0.000	0.000	0.000
153	A	120	VAL	0	-0.071	0.123	30.097	0.000	0.000	0.000	0.000	0.000	0.000
154	A	121	PRO	0	-0.011	-0.095	33.268	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	122	PRO	0	0.004	-0.024	34.883	0.000	0.000	0.000	0.000	0.000	0.000
156	A	123	GLU	0	0.088	-0.029	35.574	0.001	0.001	0.000	0.000	0.000	0.000
157	A	123	GLU	-1	-1.027	-0.834	38.212	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	124	THR	0	0.004	-0.107	33.722	0.004	0.004	0.000	0.000	0.000	0.000
159	A	124	THR	0	-0.035	0.070	32.264	0.001	0.001	0.000	0.000	0.000	0.000
160	A	125	TYR	0	0.096	-0.085	30.814	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	125	TYR	0	-0.064	0.107	29.527	0.001	0.001	0.000	0.000	0.000	0.000
162	A	126	VAL	0	0.084	-0.112	27.967	0.006	0.006	0.000	0.000	0.000	0.000
163	A	126	VAL	0	-0.083	0.112	26.215	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	127	LYS	0	0.155	-0.076	23.749	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	127	LYS	1	0.883	1.075	19.784	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	128	VAL	0	0.031	-0.128	22.031	0.001	0.001	0.000	0.000	0.000	0.000
167	A	128	VAL	0	-0.063	0.115	20.554	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	129	ALA	0	0.128	-0.067	18.044	0.004	0.004	0.000	0.000	0.000	0.000
169	A	129	ALA	0	-0.115	0.079	16.983	0.004	0.004	0.000	0.000	0.000	0.000
170	A	130	GLY	0	0.029	-0.100	16.969	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	131	HIS	0	0.045	0.009	14.229	0.007	0.007	0.000	0.000	0.000	0.000
172	A	131	HIS	0	-0.076	0.073	12.091	-0.042	-0.042	0.000	0.000	0.000	0.000
173	A	132	LEU	0	0.187	-0.091	14.413	0.028	0.028	0.000	0.000	0.000	0.000
174	A	132	LEU	0	-0.114	0.126	14.742	0.003	0.003	0.000	0.000	0.000	0.000
175	A	133	ARG	0	-0.026	-0.153	15.625	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	133	ARG	1	0.839	1.076	14.668	0.336	0.336	0.000	0.000	0.000	0.000
177	A	134	SER	0	0.096	-0.062	18.230	0.021	0.021	0.000	0.000	0.000	0.000
178	A	134	SER	0	-0.006	0.071	19.738	0.006	0.006	0.000	0.000	0.000	0.000
179	A	135	PHE	0	0.042	-0.071	20.764	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	135	PHE	0	-0.083	0.079	20.393	0.002	0.002	0.000	0.000	0.000	0.000
181	A	136	GLN	0	0.048	-0.096	23.641	0.008	0.008	0.000	0.000	0.000	0.000
182	A	136	GLN	0	-0.057	0.097	27.431	0.004	0.004	0.000	0.000	0.000	0.000
183	A	137	ASN	0	0.063	-0.051	24.193	0.009	0.009	0.000	0.000	0.000	0.000
184	A	137	ASN	0	-0.096	0.056	24.721	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	138	LYS	0	0.177	-0.094	25.109	0.009	0.009	0.000	0.000	0.000	0.000
186	A	138	LYS	1	0.809	1.067	26.021	0.094	0.094	0.000	0.000	0.000	0.000
187	A	139	LYS	0	0.083	-0.118	21.736	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	139	LYS	1	0.789	1.037	19.222	0.135	0.135	0.000	0.000	0.000	0.000
189	A	140	SER	0	-0.050	-0.087	21.071	0.017	0.017	0.000	0.000	0.000	0.000
190	A	140	SER	0	-0.016	0.069	21.859	0.000	0.000	0.000	0.000	0.000	0.000
191	A	141	LEU	0	0.071	-0.105	19.436	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	141	LEU	0	-0.035	0.135	17.909	0.002	0.002	0.000	0.000	0.000	0.000
193	A	142	VAL	0	0.104	-0.072	18.785	0.022	0.022	0.000	0.000	0.000	0.000
194	A	142	VAL	0	-0.137	0.068	18.170	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	143	ALA	0	0.069	-0.112	18.364	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	143	ALA	0	-0.033	0.118	21.864	0.004	0.004	0.000	0.000	0.000	0.000
197	A	144	PHE	0	0.070	-0.084	18.352	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	144	PHE	0	-0.141	0.057	16.104	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	145	LYS	0	0.081	-0.073	19.770	0.009	0.009	0.000	0.000	0.000	0.000
200	A	145	LYS	1	0.882	1.057	18.223	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	146	ILE	0	0.119	-0.101	22.010	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	146	ILE	0	-0.063	0.122	23.932	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	147	MET	0	0.037	-0.114	24.733	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	147	MET	0	-0.103	0.088	21.208	0.007	0.007	0.000	0.000	0.000	0.000
205	A	148	PRO	0	0.046	-0.078	26.247	0.002	0.002	0.000	0.000	0.000	0.000
206	A	149	LEU	0	0.061	0.002	29.088	0.004	0.004	0.000	0.000	0.000	0.000
207	A	149	LEU	0	-0.118	0.085	26.197	0.000	0.000	0.000	0.000	0.000	0.000
208	A	150	GLU	0	0.144	-0.068	29.801	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	150	GLU	-1	-0.995	-0.858	31.684	0.016	0.016	0.000	0.000	0.000	0.000
210	A	151	ASP	0	0.098	-0.130	30.932	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	151	ASP	-1	-0.958	-0.805	30.330	0.047	0.047	0.000	0.000	0.000	0.000
212	A	152	MET	0	0.076	-0.104	30.170	0.003	0.003	0.000	0.000	0.000	0.000
213	A	152	MET	0	-0.090	0.104	31.588	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	153	ASN	0	0.112	-0.097	30.702	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	153	ASN	0	-0.106	0.082	30.545	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	154	GLU	0	0.069	-0.178	26.625	0.008	0.008	0.000	0.000	0.000	0.000
217	A	154	GLU	-1	-0.951	-0.802	25.983	0.046	0.046	0.000	0.000	0.000	0.000
218	A	155	PHE	0	0.088	-0.061	25.736	0.003	0.003	0.000	0.000	0.000	0.000
219	A	155	PHE	0	-0.123	0.080	28.250	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	156	THR	0	-0.010	-0.102	26.907	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	156	THR	0	-0.026	0.054	29.107	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	157	THR	0	-0.027	-0.090	25.435	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	157	THR	0	-0.026	0.088	23.349	0.003	0.003	0.000	0.000	0.000	0.000
224	A	158	HIS	0	0.173	-0.054	22.347	0.011	0.011	0.000	0.000	0.000	0.000
225	A	158	HIS	0	-0.049	0.093	20.743	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	159	ILE	0	0.030	-0.093	22.254	0.002	0.002	0.000	0.000	0.000	0.000
227	A	159	ILE	0	-0.065	0.098	26.196	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	160	LEU	0	0.039	-0.124	23.518	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	160	LEU	0	-0.073	0.108	24.311	0.001	0.001	0.000	0.000	0.000	0.000
230	A	161	GLU	0	0.086	-0.121	19.995	0.010	0.010	0.000	0.000	0.000	0.000
231	A	161	GLU	-1	-0.987	-0.835	19.031	0.098	0.098	0.000	0.000	0.000	0.000
232	A	162	VAL	0	0.036	-0.106	18.737	0.016	0.016	0.000	0.000	0.000	0.000
233	A	162	VAL	0	-0.076	0.085	20.102	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	163	ILE	0	0.066	-0.068	19.338	0.002	0.002	0.000	0.000	0.000	0.000
235	A	163	ILE	0	-0.067	0.082	23.126	0.000	0.000	0.000	0.000	0.000	0.000
236	A	164	ASN	0	0.102	-0.083	19.776	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	164	ASN	0	-0.080	0.071	17.956	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	165	ALA	0	0.083	-0.111	15.700	0.023	0.023	0.000	0.000	0.000	0.000
239	A	165	ALA	0	-0.055	0.127	14.892	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	166	HIS	0	0.054	-0.109	15.358	0.019	0.019	0.000	0.000	0.000	0.000
241	A	166	HIS	0	-0.127	0.068	17.188	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	167	MET	0	0.095	-0.117	17.572	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	167	MET	0	-0.141	0.081	19.756	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	168	VAL	0	0.014	-0.088	15.096	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	168	VAL	0	-0.086	0.080	13.097	0.009	0.009	0.000	0.000	0.000	0.000
246	A	169	LEU	0	0.025	-0.146	13.263	0.025	0.025	0.000	0.000	0.000	0.000
247	A	169	LEU	0	-0.029	0.110	11.429	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	170	SER	0	0.070	-0.034	14.187	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	170	SER	0	-0.054	0.055	18.956	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	171	LYS	0	-0.010	-0.118	17.151	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	171	LYS	1	0.855	1.071	17.055	-0.119	-0.119	0.000	0.000	0.000	0.000
252	A	172	ALA	0	-0.108	-0.155	13.008	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	172	ALA	0	0.062	0.051	12.329	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:ARG)