FMO DATABASE

FMODB ID: N2L6Q

Calculation Name: 2DM9-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DM9

Chain ID: A

ChEMBL ID:

UniProt ID: O57724

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	228
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-944221.774785
FMO2-HF: Nuclear repulsion	897019.462265
FMO2-HF: Total energy	-47202.31252
FMO2-MP2: Total energy	-47338.61221

3D Structure Molmil

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:81:GLU)

Summations of interaction energy for fragment #1(A:81:GLU)

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.
0.216	1.269	0.055	0.465	-1.573	0

Interaction energy analysis for fragmet #1(A:81:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.152 / q_NPA : 0.019

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	82	ILE	0	-0.095	0.092	4.149	0.078	0.394	0.000	-0.143	-0.173	0.000
5	A	83	ILE	0	0.110	-0.110	3.812	-0.133	1.066	-0.002	-0.601	-0.596	0.001
6	A	83	ILE	0	-0.035	0.132	4.687	-0.115	-0.051	-0.001	-0.009	-0.053	0.000
7	A	84	SER	0	0.037	-0.102	3.637	1.880	1.988	-0.002	0.021	-0.127	0.000
8	A	84	SER	0	-0.003	0.095	2.807	-1.382	-2.283	0.063	1.275	-0.437	-0.001
9	A	85	SER	0	0.013	-0.085	4.166	0.726	0.915	-0.002	-0.060	-0.128	0.000
10	A	85	SER	0	-0.049	0.077	4.078	0.893	0.971	-0.001	-0.018	-0.059	0.000
11	A	86	VAL	0	0.055	-0.111	5.540	0.548	0.548	0.000	0.000	0.000	0.000
12	A	86	VAL	0	-0.068	0.107	7.620	0.046	0.046	0.000	0.000	0.000	0.000
13	A	87	LEU	0	0.096	-0.108	8.125	0.429	0.429	0.000	0.000	0.000	0.000
14	A	87	LEU	0	-0.071	0.104	7.880	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	88	GLU	0	0.014	-0.185	8.486	0.106	0.106	0.000	0.000	0.000	0.000
16	A	88	GLU	-1	-0.925	-0.816	6.931	-0.270	-0.270	0.000	0.000	0.000	0.000
17	A	89	GLU	0	0.046	-0.081	9.988	0.124	0.124	0.000	0.000	0.000	0.000
18	A	89	GLU	-1	-0.887	-0.790	11.760	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	90	VAL	0	0.020	-0.119	12.340	0.122	0.122	0.000	0.000	0.000	0.000
20	A	90	VAL	0	-0.078	0.102	12.922	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	91	LYS	0	0.192	-0.054	13.069	0.080	0.080	0.000	0.000	0.000	0.000
22	A	91	LYS	1	0.793	1.036	10.603	0.993	0.993	0.000	0.000	0.000	0.000
23	A	92	ARG	0	0.072	-0.099	14.226	0.027	0.027	0.000	0.000	0.000	0.000
24	A	92	ARG	1	0.724	0.987	10.461	0.097	0.097	0.000	0.000	0.000	0.000
25	A	93	ARG	0	0.096	-0.074	16.089	0.048	0.048	0.000	0.000	0.000	0.000
26	A	93	ARG	1	0.773	1.007	17.742	0.201	0.201	0.000	0.000	0.000	0.000
27	A	94	LEU	0	0.026	-0.127	17.780	0.051	0.051	0.000	0.000	0.000	0.000
28	A	94	LEU	0	-0.080	0.091	16.865	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	95	GLU	0	0.072	-0.101	18.925	0.003	0.003	0.000	0.000	0.000	0.000
30	A	95	GLU	-1	-1.039	-0.865	18.706	-0.192	-0.192	0.000	0.000	0.000	0.000
31	A	96	THR	0	-0.060	-0.110	20.506	0.013	0.013	0.000	0.000	0.000	0.000
32	A	96	THR	0	-0.075	0.050	21.905	0.008	0.008	0.000	0.000	0.000	0.000
33	A	97	MET	0	0.149	-0.069	22.687	0.031	0.031	0.000	0.000	0.000	0.000
34	A	97	MET	0	-0.164	0.099	21.103	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	98	SER	0	0.011	-0.080	24.256	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	98	SER	0	-0.011	0.079	28.297	0.003	0.003	0.000	0.000	0.000	0.000
37	A	99	GLU	0	0.142	-0.085	27.018	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	99	GLU	-1	-0.893	-0.779	29.240	-0.178	-0.178	0.000	0.000	0.000	0.000
39	A	100	ASP	0	0.078	-0.110	28.969	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	100	ASP	-1	-0.919	-0.806	31.544	-0.136	-0.136	0.000	0.000	0.000	0.000
41	A	101	GLU	0	0.116	-0.104	27.047	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	101	GLU	-1	-0.933	-0.826	24.409	-0.174	-0.174	0.000	0.000	0.000	0.000
43	A	102	TYR	0	0.128	-0.090	24.579	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	102	TYR	0	-0.093	0.069	21.274	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	103	PHE	0	0.068	-0.094	25.496	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	103	PHE	0	-0.068	0.109	28.896	0.000	0.000	0.000	0.000	0.000	0.000
47	A	104	GLU	0	0.080	-0.114	28.111	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	104	GLU	-1	-0.924	-0.797	27.840	-0.162	-0.162	0.000	0.000	0.000	0.000
49	A	105	SER	0	0.016	-0.078	23.268	0.007	0.007	0.000	0.000	0.000	0.000
50	A	105	SER	0	0.005	0.070	22.080	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	106	VAL	0	-0.019	-0.112	24.477	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	106	VAL	0	-0.066	0.097	24.751	0.000	0.000	0.000	0.000	0.000	0.000
53	A	107	LYS	0	0.081	-0.117	25.682	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	107	LYS	1	0.705	0.972	29.207	0.163	0.163	0.000	0.000	0.000	0.000
55	A	108	ALA	0	0.083	-0.101	26.144	0.009	0.009	0.000	0.000	0.000	0.000
56	A	108	ALA	0	-0.068	0.115	25.261	0.000	0.000	0.000	0.000	0.000	0.000
57	A	109	LEU	0	0.064	-0.121	23.017	0.015	0.015	0.000	0.000	0.000	0.000
58	A	109	LEU	0	-0.095	0.107	20.283	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	110	LEU	0	0.084	-0.111	24.268	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	110	LEU	0	-0.068	0.097	26.909	0.003	0.003	0.000	0.000	0.000	0.000
61	A	111	LYS	0	0.068	-0.063	27.119	0.001	0.001	0.000	0.000	0.000	0.000
62	A	111	LYS	1	0.721	1.001	29.236	0.189	0.189	0.000	0.000	0.000	0.000
63	A	112	GLU	0	0.071	-0.097	25.621	0.021	0.021	0.000	0.000	0.000	0.000
64	A	112	GLU	-1	-0.879	-0.758	22.813	-0.357	-0.357	0.000	0.000	0.000	0.000
65	A	113	ALA	0	0.124	-0.081	25.615	0.013	0.013	0.000	0.000	0.000	0.000
66	A	113	ALA	0	-0.078	0.098	24.579	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	114	ILE	0	0.123	-0.089	26.384	0.002	0.002	0.000	0.000	0.000	0.000
68	A	114	ILE	0	-0.115	0.081	29.256	0.002	0.002	0.000	0.000	0.000	0.000
69	A	115	LYS	0	0.035	-0.096	29.897	0.011	0.011	0.000	0.000	0.000	0.000
70	A	115	LYS	1	0.832	1.033	30.261	0.171	0.171	0.000	0.000	0.000	0.000
71	A	116	GLU	0	0.050	-0.098	27.858	0.023	0.023	0.000	0.000	0.000	0.000
72	A	116	GLU	-1	-0.992	-0.860	25.236	-0.288	-0.288	0.000	0.000	0.000	0.000
73	A	117	LEU	0	0.029	-0.128	29.356	0.008	0.008	0.000	0.000	0.000	0.000
74	A	117	LEU	0	-0.091	0.083	27.947	0.001	0.001	0.000	0.000	0.000	0.000
75	A	118	ASN	0	0.023	-0.057	30.560	0.008	0.008	0.000	0.000	0.000	0.000
76	A	118	ASN	0	-0.137	0.053	33.671	0.006	0.006	0.000	0.000	0.000	0.000
77	A	119	GLU	0	0.046	-0.141	33.763	0.014	0.014	0.000	0.000	0.000	0.000
78	A	119	GLU	-1	-0.864	-0.783	33.984	-0.192	-0.192	0.000	0.000	0.000	0.000
79	A	120	LYS	0	0.034	-0.110	35.346	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	120	LYS	1	0.837	1.057	38.155	0.145	0.145	0.000	0.000	0.000	0.000
81	A	121	LYS	0	0.101	-0.089	36.454	0.004	0.004	0.000	0.000	0.000	0.000
82	A	121	LYS	1	0.713	0.964	37.207	0.157	0.157	0.000	0.000	0.000	0.000
83	A	122	VAL	0	0.018	-0.108	31.865	0.001	0.001	0.000	0.000	0.000	0.000
84	A	122	VAL	0	-0.043	0.099	30.834	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	123	ARG	0	0.140	-0.085	30.883	0.014	0.014	0.000	0.000	0.000	0.000
86	A	123	ARG	1	0.683	0.982	29.729	0.240	0.240	0.000	0.000	0.000	0.000
87	A	124	VAL	0	0.049	-0.104	27.428	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	124	VAL	0	-0.107	0.075	26.501	0.001	0.001	0.000	0.000	0.000	0.000
89	A	125	MET	0	0.095	-0.104	25.002	0.026	0.026	0.000	0.000	0.000	0.000
90	A	125	MET	0	-0.067	0.133	24.309	0.000	0.000	0.000	0.000	0.000	0.000
91	A	126	SER	0	0.012	-0.091	22.313	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	126	SER	0	-0.028	0.029	22.335	0.001	0.001	0.000	0.000	0.000	0.000
93	A	127	ASN	0	0.129	-0.021	22.057	0.013	0.013	0.000	0.000	0.000	0.000
94	A	127	ASN	0	-0.076	0.077	20.105	0.051	0.051	0.000	0.000	0.000	0.000
95	A	128	GLU	0	0.176	-0.133	23.049	0.016	0.016	0.000	0.000	0.000	0.000
96	A	128	GLU	-1	-1.041	-0.839	26.352	-0.267	-0.267	0.000	0.000	0.000	0.000
97	A	129	LYS	0	0.081	-0.097	25.483	0.025	0.025	0.000	0.000	0.000	0.000
98	A	129	LYS	1	0.789	1.027	24.911	0.217	0.217	0.000	0.000	0.000	0.000
99	A	130	THR	0	-0.004	-0.120	24.814	0.032	0.032	0.000	0.000	0.000	0.000
100	A	130	THR	0	-0.048	0.086	23.482	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	131	LEU	0	0.055	-0.100	26.116	0.017	0.017	0.000	0.000	0.000	0.000
102	A	131	LEU	0	-0.049	0.132	26.439	0.003	0.003	0.000	0.000	0.000	0.000
103	A	132	GLY	0	0.022	-0.098	28.549	0.019	0.019	0.000	0.000	0.000	0.000
104	A	133	LEU	0	0.064	-0.005	29.527	0.023	0.023	0.000	0.000	0.000	0.000
105	A	133	LEU	0	-0.115	0.093	27.618	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	134	ILE	0	0.153	-0.068	30.020	0.019	0.019	0.000	0.000	0.000	0.000
107	A	134	ILE	0	-0.094	0.084	27.309	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	135	ALA	0	0.061	-0.115	31.418	0.011	0.011	0.000	0.000	0.000	0.000
109	A	135	ALA	0	-0.094	0.097	33.583	0.000	0.000	0.000	0.000	0.000	0.000
110	A	136	SER	0	-0.016	-0.103	34.035	0.012	0.012	0.000	0.000	0.000	0.000
111	A	136	SER	0	-0.066	0.044	34.152	0.003	0.003	0.000	0.000	0.000	0.000
112	A	137	ARG	0	-0.046	-0.102	34.426	0.014	0.014	0.000	0.000	0.000	0.000
113	A	137	ARG	1	0.727	0.976	32.661	0.161	0.161	0.000	0.000	0.000	0.000
114	A	138	ILE	0	0.193	-0.095	35.349	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	138	ILE	0	-0.079	0.130	34.797	0.000	0.000	0.000	0.000	0.000	0.000
116	A	139	GLU	0	0.065	-0.130	36.332	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	139	GLU	-1	-0.869	-0.782	40.214	-0.125	-0.125	0.000	0.000	0.000	0.000
118	A	140	GLU	0	0.097	-0.083	36.310	0.007	0.007	0.000	0.000	0.000	0.000
119	A	140	GLU	-1	-0.886	-0.801	34.150	-0.154	-0.154	0.000	0.000	0.000	0.000
120	A	141	ILE	0	0.036	-0.104	34.014	0.005	0.005	0.000	0.000	0.000	0.000
121	A	141	ILE	0	-0.082	0.082	31.590	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	142	LYS	0	0.067	-0.104	34.885	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	142	LYS	1	0.772	0.999	37.738	0.133	0.133	0.000	0.000	0.000	0.000
124	A	143	SER	0	-0.004	-0.098	37.963	0.003	0.003	0.000	0.000	0.000	0.000
125	A	143	SER	0	-0.068	0.060	38.783	0.004	0.004	0.000	0.000	0.000	0.000
126	A	144	GLU	0	0.008	-0.098	35.407	0.009	0.009	0.000	0.000	0.000	0.000
127	A	144	GLU	-1	-0.902	-0.819	33.487	-0.159	-0.159	0.000	0.000	0.000	0.000
128	A	145	LEU	0	0.020	-0.126	35.023	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	145	LEU	0	-0.098	0.085	32.788	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	146	GLY	0	0.052	-0.083	36.493	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	147	ASP	0	0.113	0.007	38.975	0.003	0.003	0.000	0.000	0.000	0.000
132	A	147	ASP	-1	-1.007	-0.869	38.674	-0.126	-0.126	0.000	0.000	0.000	0.000
133	A	148	VAL	0	-0.029	-0.103	35.635	0.004	0.004	0.000	0.000	0.000	0.000
134	A	148	VAL	0	-0.076	0.092	33.743	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	149	SER	0	0.056	-0.100	37.135	0.003	0.003	0.000	0.000	0.000	0.000
136	A	149	SER	0	-0.050	0.070	38.459	0.004	0.004	0.000	0.000	0.000	0.000
137	A	150	ILE	0	0.072	-0.080	33.698	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	150	ILE	0	-0.101	0.074	31.767	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	151	GLU	0	0.079	-0.121	33.651	0.012	0.012	0.000	0.000	0.000	0.000
140	A	151	GLU	-1	-0.933	-0.789	33.926	-0.200	-0.200	0.000	0.000	0.000	0.000
141	A	152	LEU	0	0.012	-0.139	30.931	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	152	LEU	0	-0.054	0.101	30.820	0.001	0.001	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.037	-0.079	29.226	0.013	0.013	0.000	0.000	0.000	0.000
144	A	154	GLU	0	0.010	-0.048	27.750	0.012	0.012	0.000	0.000	0.000	0.000
145	A	154	GLU	-1	-0.931	-0.816	26.119	-0.320	-0.320	0.000	0.000	0.000	0.000
146	A	155	THR	0	0.044	-0.068	25.472	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	155	THR	0	-0.046	0.048	25.176	0.002	0.002	0.000	0.000	0.000	0.000
148	A	156	VAL	0	-0.064	-0.106	21.432	0.014	0.014	0.000	0.000	0.000	0.000
149	A	156	VAL	0	-0.069	0.084	20.497	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	157	ASP	0	0.131	-0.130	18.436	0.047	0.047	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-1.025	-0.835	16.578	-0.768	-0.768	0.000	0.000	0.000	0.000
152	A	158	THR	0	0.036	-0.102	16.375	-0.096	-0.096	0.000	0.000	0.000	0.000
153	A	158	THR	0	-0.077	0.059	16.326	0.031	0.031	0.000	0.000	0.000	0.000
154	A	159	MET	0	0.137	-0.079	15.452	0.109	0.109	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.150	0.096	11.952	0.014	0.014	0.000	0.000	0.000	0.000
156	A	160	GLY	0	-0.061	-0.145	16.752	0.086	0.086	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.027	0.028	18.256	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	162	VAL	0	0.015	-0.001	20.524	0.008	0.008	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.023	0.104	23.560	0.007	0.007	0.000	0.000	0.000	0.000
160	A	163	ILE	0	0.083	-0.098	21.580	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	163	ILE	0	-0.085	0.107	19.749	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.096	-0.088	22.900	0.018	0.018	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.088	0.100	25.278	0.003	0.003	0.000	0.000	0.000	0.000
164	A	165	GLU	0	0.078	-0.104	26.074	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.917	-0.800	26.845	-0.312	-0.312	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.092	-0.059	28.238	0.012	0.012	0.000	0.000	0.000	0.000
167	A	166	THR	0	-0.109	0.030	30.946	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	167	GLU	0	0.177	-0.068	31.683	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	167	GLU	-1	-0.922	-0.795	35.727	-0.162	-0.162	0.000	0.000	0.000	0.000
170	A	168	ASP	0	0.011	-0.107	34.199	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	168	ASP	-1	-0.840	-0.777	33.669	-0.207	-0.207	0.000	0.000	0.000	0.000
172	A	169	GLY	0	0.017	-0.081	30.162	0.002	0.002	0.000	0.000	0.000	0.000
173	A	170	ARG	0	0.102	0.010	29.379	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	170	ARG	1	0.641	0.936	31.799	0.203	0.203	0.000	0.000	0.000	0.000
175	A	171	ILE	0	0.042	-0.118	27.907	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	171	ILE	0	-0.090	0.091	27.488	0.003	0.003	0.000	0.000	0.000	0.000
177	A	172	ARG	0	0.177	-0.073	24.876	0.016	0.016	0.000	0.000	0.000	0.000
178	A	172	ARG	1	0.795	1.047	19.659	0.513	0.513	0.000	0.000	0.000	0.000
179	A	173	ILE	0	0.026	-0.125	22.888	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	173	ILE	0	-0.088	0.120	22.656	0.000	0.000	0.000	0.000	0.000	0.000
181	A	174	ASP	0	0.101	-0.093	18.988	0.029	0.029	0.000	0.000	0.000	0.000
182	A	174	ASP	-1	-0.905	-0.789	17.936	-0.695	-0.695	0.000	0.000	0.000	0.000
183	A	175	ASN	0	0.100	-0.063	18.835	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	175	ASN	0	-0.131	0.034	20.513	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	176	THR	0	0.096	-0.087	17.003	0.069	0.069	0.000	0.000	0.000	0.000
186	A	176	THR	0	-0.018	0.083	16.232	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	177	PHE	0	0.036	-0.092	15.287	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	177	PHE	0	-0.048	0.093	14.599	0.007	0.007	0.000	0.000	0.000	0.000
189	A	178	GLU	0	0.003	-0.134	11.423	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	178	GLU	-1	-0.768	-0.750	11.517	-0.999	-0.999	0.000	0.000	0.000	0.000
191	A	179	ALA	0	0.185	-0.052	11.340	-0.240	-0.240	0.000	0.000	0.000	0.000
192	A	179	ALA	0	-0.083	0.103	15.180	0.031	0.031	0.000	0.000	0.000	0.000
193	A	180	ARG	0	0.054	-0.115	13.695	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	180	ARG	1	0.714	0.945	15.637	0.467	0.467	0.000	0.000	0.000	0.000
195	A	181	MET	0	0.084	-0.094	10.802	0.174	0.174	0.000	0.000	0.000	0.000
196	A	181	MET	0	-0.107	0.093	9.376	0.061	0.061	0.000	0.000	0.000	0.000
197	A	182	GLU	0	0.023	-0.147	9.605	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	182	GLU	-1	-1.006	-0.848	8.706	-1.744	-1.744	0.000	0.000	0.000	0.000
199	A	183	ARG	0	0.043	-0.077	10.578	0.070	0.070	0.000	0.000	0.000	0.000
200	A	183	ARG	1	0.792	1.011	14.988	0.630	0.630	0.000	0.000	0.000	0.000
201	A	184	PHE	0	0.002	-0.096	13.194	0.115	0.115	0.000	0.000	0.000	0.000
202	A	184	PHE	0	-0.079	0.097	13.877	0.012	0.012	0.000	0.000	0.000	0.000
203	A	185	GLU	0	0.120	-0.117	9.774	0.153	0.153	0.000	0.000	0.000	0.000
204	A	185	GLU	-1	-0.870	-0.749	7.725	-0.623	-0.623	0.000	0.000	0.000	0.000
205	A	186	GLY	0	0.050	-0.103	10.587	0.202	0.202	0.000	0.000	0.000	0.000
206	A	187	GLU	0	0.075	-0.052	13.051	0.145	0.145	0.000	0.000	0.000	0.000
207	A	187	GLU	-1	-0.949	-0.794	14.661	-0.258	-0.258	0.000	0.000	0.000	0.000
208	A	188	ILE	0	0.026	-0.127	10.343	0.132	0.132	0.000	0.000	0.000	0.000
209	A	188	ILE	0	-0.051	0.132	8.943	0.025	0.025	0.000	0.000	0.000	0.000
210	A	189	ARG	0	0.085	-0.106	10.795	0.216	0.216	0.000	0.000	0.000	0.000
211	A	189	ARG	1	0.781	1.009	5.298	-0.147	-0.147	0.000	0.000	0.000	0.000
212	A	190	SER	0	0.024	-0.100	11.405	0.126	0.126	0.000	0.000	0.000	0.000
213	A	190	SER	0	-0.061	0.062	15.384	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	191	THR	0	-0.030	-0.120	14.283	0.032	0.032	0.000	0.000	0.000	0.000
215	A	191	THR	0	-0.045	0.092	13.665	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	192	ILE	0	0.096	-0.074	11.647	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	192	ILE	0	-0.078	0.097	8.812	0.041	0.041	0.000	0.000	0.000	0.000
218	A	193	ALA	0	0.130	-0.097	13.128	0.083	0.083	0.000	0.000	0.000	0.000
219	A	193	ALA	0	-0.074	0.106	15.104	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	194	LYS	0	0.032	-0.099	15.684	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	194	LYS	1	0.826	1.050	17.927	-0.161	-0.161	0.000	0.000	0.000	0.000
222	A	195	VAL	0	0.067	-0.102	16.246	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	195	VAL	0	-0.101	0.085	15.320	0.009	0.009	0.000	0.000	0.000	0.000
224	A	196	LEU	0	0.011	-0.105	16.494	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	196	LEU	0	-0.097	0.079	13.241	0.015	0.015	0.000	0.000	0.000	0.000
226	A	197	PHE	0	0.001	-0.111	17.542	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	197	PHE	0	-0.088	0.088	16.135	0.009	0.009	0.000	0.000	0.000	0.000
228	A	198	GLY	0	0.013	-0.093	20.429	-0.045	-0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:81:GLU)