FMO DATABASE

FMODB ID: J2VK9

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	OptAll
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	-946905.242581
FMO2-HF: Nuclear repulsion	899703.070355
FMO2-HF: Total energy	-47202.172226
FMO2-MP2: Total energy	-47338.545784

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.
0.063	1.902	0.046	-0.469	-1.414	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 : 0.175 / q_NPA : 0.036

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	-0.107	0.093	4.045	-0.011	0.310	0.001	-0.148	-0.174	0.000
5	A	83	ILE	0	0.116	-0.098	3.872	0.123	1.131	0.002	-0.519	-0.490	0.001
6	A	83	ILE	0	-0.042	0.123	4.656	-0.086	-0.025	-0.001	-0.008	-0.052	0.000
7	A	84	SER	0	-0.010	-0.090	3.992	1.551	1.678	-0.002	-0.019	-0.107	0.000
8	A	84	SER	0	-0.042	0.058	2.901	-1.292	-1.200	0.050	0.266	-0.408	-0.001
9	A	85	SER	0	0.071	-0.070	4.587	0.471	0.612	-0.002	-0.029	-0.110	0.000
10	A	85	SER	0	-0.074	0.055	4.728	0.767	0.813	-0.001	-0.006	-0.038	0.000
11	A	86	VAL	0	0.056	-0.106	6.126	0.354	0.354	0.000	0.000	0.000	0.000
12	A	86	VAL	0	-0.059	0.097	7.718	0.026	0.026	0.000	0.000	0.000	0.000
13	A	87	LEU	0	0.080	-0.097	8.453	0.327	0.327	0.000	0.000	0.000	0.000
14	A	87	LEU	0	-0.087	0.101	8.155	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	88	GLU	0	0.055	-0.170	9.154	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	88	GLU	-1	-0.909	-0.797	7.763	0.324	0.324	0.000	0.000	0.000	0.000
17	A	89	GLU	0	0.052	-0.070	10.699	0.054	0.054	0.000	0.000	0.000	0.000
18	A	89	GLU	-1	-0.893	-0.788	12.247	0.160	0.160	0.000	0.000	0.000	0.000
19	A	90	VAL	0	0.044	-0.116	12.974	0.080	0.080	0.000	0.000	0.000	0.000
20	A	90	VAL	0	-0.080	0.096	13.178	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	91	LYS	0	0.169	-0.057	13.639	0.038	0.038	0.000	0.000	0.000	0.000
22	A	91	LYS	1	0.792	1.014	11.104	0.695	0.695	0.000	0.000	0.000	0.000
23	A	92	ARG	0	0.070	-0.104	14.824	0.004	0.004	0.000	0.000	0.000	0.000
24	A	92	ARG	1	0.707	0.958	10.878	-0.166	-0.166	0.000	0.000	0.000	0.000
25	A	93	ARG	0	0.124	-0.059	16.730	0.033	0.033	0.000	0.000	0.000	0.000
26	A	93	ARG	1	0.732	0.983	18.483	0.117	0.117	0.000	0.000	0.000	0.000
27	A	94	LEU	0	0.044	-0.120	18.293	0.037	0.037	0.000	0.000	0.000	0.000
28	A	94	LEU	0	-0.085	0.084	17.160	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	95	GLU	0	0.085	-0.105	19.196	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	95	GLU	-1	-1.051	-0.864	18.991	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	96	THR	0	-0.094	-0.129	20.845	0.012	0.012	0.000	0.000	0.000	0.000
32	A	96	THR	0	-0.069	0.052	21.819	0.008	0.008	0.000	0.000	0.000	0.000
33	A	97	MET	0	0.159	-0.056	22.838	0.024	0.024	0.000	0.000	0.000	0.000
34	A	97	MET	0	-0.180	0.094	21.298	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	98	SER	0	0.004	-0.077	24.388	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	98	SER	0	-0.023	0.075	28.337	0.002	0.002	0.000	0.000	0.000	0.000
37	A	99	GLU	0	0.113	-0.091	27.299	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	99	GLU	-1	-0.877	-0.788	29.529	-0.136	-0.136	0.000	0.000	0.000	0.000
39	A	100	ASP	0	0.078	-0.087	28.954	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	100	ASP	-1	-0.905	-0.815	31.831	-0.102	-0.102	0.000	0.000	0.000	0.000
41	A	101	GLU	0	0.095	-0.108	27.212	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	101	GLU	-1	-0.883	-0.799	24.617	-0.108	-0.108	0.000	0.000	0.000	0.000
43	A	102	TYR	0	0.139	-0.095	24.664	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	102	TYR	0	-0.099	0.068	21.591	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	103	PHE	0	0.054	-0.094	25.599	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	103	PHE	0	-0.071	0.109	28.968	0.000	0.000	0.000	0.000	0.000	0.000
47	A	104	GLU	0	0.088	-0.114	28.333	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	104	GLU	-1	-0.918	-0.800	28.074	-0.129	-0.129	0.000	0.000	0.000	0.000
49	A	105	SER	0	0.019	-0.073	23.474	0.002	0.002	0.000	0.000	0.000	0.000
50	A	105	SER	0	0.008	0.072	22.267	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	106	VAL	0	-0.009	-0.106	24.463	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	106	VAL	0	-0.059	0.096	24.777	0.000	0.000	0.000	0.000	0.000	0.000
53	A	107	LYS	0	0.067	-0.127	25.863	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	107	LYS	1	0.690	0.976	29.437	0.132	0.132	0.000	0.000	0.000	0.000
55	A	108	ALA	0	0.101	-0.098	26.328	0.008	0.008	0.000	0.000	0.000	0.000
56	A	108	ALA	0	-0.072	0.109	25.475	0.001	0.001	0.000	0.000	0.000	0.000
57	A	109	LEU	0	0.065	-0.117	23.207	0.010	0.010	0.000	0.000	0.000	0.000
58	A	109	LEU	0	-0.107	0.103	20.590	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	110	LEU	0	0.091	-0.098	24.364	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	110	LEU	0	-0.076	0.092	27.117	0.003	0.003	0.000	0.000	0.000	0.000
61	A	111	LYS	0	0.067	-0.072	27.333	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	111	LYS	1	0.720	0.997	29.631	0.164	0.164	0.000	0.000	0.000	0.000
63	A	112	GLU	0	0.078	-0.090	25.530	0.021	0.021	0.000	0.000	0.000	0.000
64	A	112	GLU	-1	-0.897	-0.773	22.705	-0.338	-0.338	0.000	0.000	0.000	0.000
65	A	113	ALA	0	0.142	-0.092	25.603	0.013	0.013	0.000	0.000	0.000	0.000
66	A	113	ALA	0	-0.080	0.108	24.555	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	114	ILE	0	0.105	-0.087	26.399	0.000	0.000	0.000	0.000	0.000	0.000
68	A	114	ILE	0	-0.097	0.089	29.277	0.002	0.002	0.000	0.000	0.000	0.000
69	A	115	LYS	0	0.033	-0.094	29.944	0.010	0.010	0.000	0.000	0.000	0.000
70	A	115	LYS	1	0.840	1.041	30.338	0.153	0.153	0.000	0.000	0.000	0.000
71	A	116	GLU	0	0.052	-0.097	27.916	0.021	0.021	0.000	0.000	0.000	0.000
72	A	116	GLU	-1	-1.001	-0.866	25.239	-0.280	-0.280	0.000	0.000	0.000	0.000
73	A	117	LEU	0	0.052	-0.115	29.327	0.005	0.005	0.000	0.000	0.000	0.000
74	A	117	LEU	0	-0.087	0.095	27.631	0.001	0.001	0.000	0.000	0.000	0.000
75	A	118	ASN	0	0.050	-0.060	30.518	0.007	0.007	0.000	0.000	0.000	0.000
76	A	118	ASN	0	-0.119	0.052	33.739	0.007	0.007	0.000	0.000	0.000	0.000
77	A	119	GLU	0	0.089	-0.147	33.657	0.016	0.016	0.000	0.000	0.000	0.000
78	A	119	GLU	-1	-0.863	-0.764	33.893	-0.187	-0.187	0.000	0.000	0.000	0.000
79	A	120	LYS	0	0.011	-0.103	35.046	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	120	LYS	1	0.771	1.035	37.570	0.139	0.139	0.000	0.000	0.000	0.000
81	A	121	LYS	0	0.077	-0.107	36.391	0.006	0.006	0.000	0.000	0.000	0.000
82	A	121	LYS	1	0.721	0.960	37.407	0.146	0.146	0.000	0.000	0.000	0.000
83	A	122	VAL	0	0.011	-0.092	31.972	0.000	0.000	0.000	0.000	0.000	0.000
84	A	122	VAL	0	-0.041	0.099	30.931	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	123	ARG	0	0.125	-0.078	30.916	0.015	0.015	0.000	0.000	0.000	0.000
86	A	123	ARG	1	0.681	0.964	29.633	0.227	0.227	0.000	0.000	0.000	0.000
87	A	124	VAL	0	0.046	-0.105	27.365	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	124	VAL	0	-0.097	0.081	26.499	0.001	0.001	0.000	0.000	0.000	0.000
89	A	125	MET	0	0.084	-0.099	25.250	0.027	0.027	0.000	0.000	0.000	0.000
90	A	125	MET	0	-0.066	0.124	24.454	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	126	SER	0	0.025	-0.082	22.253	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	126	SER	0	-0.035	0.029	22.343	0.004	0.004	0.000	0.000	0.000	0.000
93	A	127	ASN	0	0.109	-0.026	22.298	0.012	0.012	0.000	0.000	0.000	0.000
94	A	127	ASN	0	-0.097	0.060	20.605	0.040	0.040	0.000	0.000	0.000	0.000
95	A	128	GLU	0	0.188	-0.126	23.357	0.011	0.011	0.000	0.000	0.000	0.000
96	A	128	GLU	-1	-1.045	-0.839	27.009	-0.214	-0.214	0.000	0.000	0.000	0.000
97	A	129	LYS	0	0.076	-0.096	25.974	0.018	0.018	0.000	0.000	0.000	0.000
98	A	129	LYS	1	0.792	1.028	25.464	0.166	0.166	0.000	0.000	0.000	0.000
99	A	130	THR	0	-0.012	-0.112	25.170	0.028	0.028	0.000	0.000	0.000	0.000
100	A	130	THR	0	-0.009	0.103	23.343	0.004	0.004	0.000	0.000	0.000	0.000
101	A	131	LEU	0	0.078	-0.076	26.427	0.015	0.015	0.000	0.000	0.000	0.000
102	A	131	LEU	0	-0.056	0.128	26.789	0.003	0.003	0.000	0.000	0.000	0.000
103	A	132	GLY	0	0.026	-0.105	28.980	0.016	0.016	0.000	0.000	0.000	0.000
104	A	133	LEU	0	0.036	0.000	29.849	0.020	0.020	0.000	0.000	0.000	0.000
105	A	133	LEU	0	-0.100	0.091	27.805	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	134	ILE	0	0.159	-0.067	30.272	0.017	0.017	0.000	0.000	0.000	0.000
107	A	134	ILE	0	-0.095	0.085	27.638	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	135	ALA	0	0.082	-0.117	31.724	0.009	0.009	0.000	0.000	0.000	0.000
109	A	135	ALA	0	-0.104	0.092	34.088	0.000	0.000	0.000	0.000	0.000	0.000
110	A	136	SER	0	-0.021	-0.110	34.298	0.009	0.009	0.000	0.000	0.000	0.000
111	A	136	SER	0	-0.068	0.043	34.437	0.003	0.003	0.000	0.000	0.000	0.000
112	A	137	ARG	0	-0.047	-0.103	34.725	0.012	0.012	0.000	0.000	0.000	0.000
113	A	137	ARG	1	0.723	0.964	32.735	0.125	0.125	0.000	0.000	0.000	0.000
114	A	138	ILE	0	0.170	-0.089	35.405	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	138	ILE	0	-0.077	0.127	34.837	0.000	0.000	0.000	0.000	0.000	0.000
116	A	139	GLU	0	0.063	-0.133	36.392	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	139	GLU	-1	-0.853	-0.779	40.293	-0.110	-0.110	0.000	0.000	0.000	0.000
118	A	140	GLU	0	0.069	-0.069	36.226	0.006	0.006	0.000	0.000	0.000	0.000
119	A	140	GLU	-1	-0.854	-0.797	34.297	-0.125	-0.125	0.000	0.000	0.000	0.000
120	A	141	ILE	0	0.058	-0.090	33.959	0.004	0.004	0.000	0.000	0.000	0.000
121	A	141	ILE	0	-0.087	0.079	31.846	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	142	LYS	0	0.075	-0.097	34.764	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	142	LYS	1	0.758	0.991	37.653	0.118	0.118	0.000	0.000	0.000	0.000
124	A	143	SER	0	0.001	-0.112	37.934	0.002	0.002	0.000	0.000	0.000	0.000
125	A	143	SER	0	-0.066	0.058	38.670	0.004	0.004	0.000	0.000	0.000	0.000
126	A	144	GLU	0	-0.011	-0.102	35.474	0.009	0.009	0.000	0.000	0.000	0.000
127	A	144	GLU	-1	-0.897	-0.818	33.588	-0.132	-0.132	0.000	0.000	0.000	0.000
128	A	145	LEU	0	0.024	-0.135	35.075	0.000	0.000	0.000	0.000	0.000	0.000
129	A	145	LEU	0	-0.096	0.084	32.950	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	146	GLY	0	0.044	-0.077	36.523	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	147	ASP	0	0.055	0.005	39.039	0.002	0.002	0.000	0.000	0.000	0.000
132	A	147	ASP	-1	-0.992	-0.880	38.389	-0.117	-0.117	0.000	0.000	0.000	0.000
133	A	148	VAL	0	0.026	-0.104	35.629	0.002	0.002	0.000	0.000	0.000	0.000
134	A	148	VAL	0	-0.085	0.104	33.715	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	149	SER	0	0.079	-0.099	37.106	0.003	0.003	0.000	0.000	0.000	0.000
136	A	149	SER	0	-0.054	0.066	38.354	0.003	0.003	0.000	0.000	0.000	0.000
137	A	150	ILE	0	0.062	-0.084	33.852	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	150	ILE	0	-0.101	0.078	31.893	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	151	GLU	0	0.092	-0.115	33.933	0.011	0.011	0.000	0.000	0.000	0.000
140	A	151	GLU	-1	-0.921	-0.788	33.764	-0.189	-0.189	0.000	0.000	0.000	0.000
141	A	152	LEU	0	-0.015	-0.142	31.177	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	152	LEU	0	-0.071	0.099	31.156	0.001	0.001	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.036	-0.092	29.389	0.011	0.011	0.000	0.000	0.000	0.000
144	A	154	GLU	0	0.029	-0.042	27.646	0.015	0.015	0.000	0.000	0.000	0.000
145	A	154	GLU	-1	-0.937	-0.817	26.008	-0.304	-0.304	0.000	0.000	0.000	0.000
146	A	155	THR	0	0.051	-0.071	25.786	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	155	THR	0	-0.046	0.055	25.732	0.002	0.002	0.000	0.000	0.000	0.000
148	A	156	VAL	0	-0.077	-0.131	21.811	0.012	0.012	0.000	0.000	0.000	0.000
149	A	156	VAL	0	-0.059	0.096	20.860	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	157	ASP	0	0.142	-0.120	18.559	0.040	0.040	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-1.009	-0.835	16.893	-0.650	-0.650	0.000	0.000	0.000	0.000
152	A	158	THR	0	0.012	-0.124	16.500	-0.075	-0.075	0.000	0.000	0.000	0.000
153	A	158	THR	0	-0.080	0.057	16.646	0.028	0.028	0.000	0.000	0.000	0.000
154	A	159	MET	0	0.133	-0.076	15.932	0.098	0.098	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.170	0.109	12.287	0.025	0.025	0.000	0.000	0.000	0.000
156	A	160	GLY	0	-0.049	-0.137	17.220	0.076	0.076	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.043	0.029	18.449	-0.060	-0.060	0.000	0.000	0.000	0.000
158	A	162	VAL	0	0.024	-0.015	20.781	0.006	0.006	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.032	0.110	23.666	0.006	0.006	0.000	0.000	0.000	0.000
160	A	163	ILE	0	0.097	-0.102	21.901	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	163	ILE	0	-0.084	0.113	20.351	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.042	-0.107	22.815	0.024	0.024	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.057	0.098	24.935	0.004	0.004	0.000	0.000	0.000	0.000
164	A	165	GLU	0	0.077	-0.094	25.831	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.909	-0.805	26.730	-0.302	-0.302	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.088	-0.069	28.203	0.014	0.014	0.000	0.000	0.000	0.000
167	A	166	THR	0	-0.111	0.038	30.800	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	167	GLU	0	0.176	-0.056	31.786	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	167	GLU	-1	-0.905	-0.793	35.888	-0.151	-0.151	0.000	0.000	0.000	0.000
170	A	168	ASP	0	0.013	-0.104	34.342	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	168	ASP	-1	-0.834	-0.761	33.597	-0.201	-0.201	0.000	0.000	0.000	0.000
172	A	169	GLY	0	0.025	-0.093	29.942	0.000	0.000	0.000	0.000	0.000	0.000
173	A	170	ARG	0	0.075	-0.011	29.134	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	170	ARG	1	0.643	0.937	32.022	0.198	0.198	0.000	0.000	0.000	0.000
175	A	171	ILE	0	0.033	-0.123	27.945	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	171	ILE	0	-0.091	0.088	27.657	0.003	0.003	0.000	0.000	0.000	0.000
177	A	172	ARG	0	0.164	-0.067	24.951	0.020	0.020	0.000	0.000	0.000	0.000
178	A	172	ARG	1	0.794	1.036	20.029	0.474	0.474	0.000	0.000	0.000	0.000
179	A	173	ILE	0	0.009	-0.120	22.622	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	173	ILE	0	-0.061	0.122	22.352	0.000	0.000	0.000	0.000	0.000	0.000
181	A	174	ASP	0	0.088	-0.090	19.036	0.032	0.032	0.000	0.000	0.000	0.000
182	A	174	ASP	-1	-0.894	-0.790	18.117	-0.628	-0.628	0.000	0.000	0.000	0.000
183	A	175	ASN	0	0.097	-0.070	18.609	-0.060	-0.060	0.000	0.000	0.000	0.000
184	A	175	ASN	0	-0.116	0.040	20.476	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	176	THR	0	0.099	-0.077	17.157	0.070	0.070	0.000	0.000	0.000	0.000
186	A	176	THR	0	-0.025	0.083	16.458	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	177	PHE	0	0.052	-0.094	15.412	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	177	PHE	0	-0.070	0.087	14.802	0.012	0.012	0.000	0.000	0.000	0.000
189	A	178	GLU	0	0.029	-0.116	11.578	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	178	GLU	-1	-0.817	-0.765	11.924	-0.835	-0.835	0.000	0.000	0.000	0.000
191	A	179	ALA	0	0.209	-0.062	11.579	-0.207	-0.207	0.000	0.000	0.000	0.000
192	A	179	ALA	0	-0.063	0.115	15.065	0.026	0.026	0.000	0.000	0.000	0.000
193	A	180	ARG	0	0.067	-0.103	13.788	0.005	0.005	0.000	0.000	0.000	0.000
194	A	180	ARG	1	0.700	0.952	15.548	0.437	0.437	0.000	0.000	0.000	0.000
195	A	181	MET	0	0.083	-0.101	10.562	0.151	0.151	0.000	0.000	0.000	0.000
196	A	181	MET	0	-0.129	0.103	9.134	0.062	0.062	0.000	0.000	0.000	0.000
197	A	182	GLU	0	0.046	-0.147	9.456	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	182	GLU	-1	-0.989	-0.846	8.672	-1.756	-1.756	0.000	0.000	0.000	0.000
199	A	183	ARG	0	0.014	-0.086	10.421	0.045	0.045	0.000	0.000	0.000	0.000
200	A	183	ARG	1	0.770	1.001	14.753	0.628	0.628	0.000	0.000	0.000	0.000
201	A	184	PHE	0	0.049	-0.095	12.876	0.102	0.102	0.000	0.000	0.000	0.000
202	A	184	PHE	0	-0.081	0.105	13.716	0.011	0.011	0.000	0.000	0.000	0.000
203	A	185	GLU	0	0.099	-0.110	9.296	0.220	0.220	0.000	0.000	0.000	0.000
204	A	185	GLU	-1	-0.884	-0.766	7.227	-0.973	-0.973	0.000	0.000	0.000	0.000
205	A	186	GLY	0	0.078	-0.083	10.166	0.215	0.215	0.000	0.000	0.000	0.000
206	A	187	GLU	0	0.067	-0.040	12.403	0.148	0.148	0.000	0.000	0.000	0.000
207	A	187	GLU	-1	-0.930	-0.799	14.324	-0.240	-0.240	0.000	0.000	0.000	0.000
208	A	188	ILE	0	0.025	-0.104	10.077	0.143	0.143	0.000	0.000	0.000	0.000
209	A	188	ILE	0	-0.054	0.126	8.934	0.024	0.024	0.000	0.000	0.000	0.000
210	A	189	ARG	0	0.089	-0.095	10.046	0.243	0.243	0.000	0.000	0.000	0.000
211	A	189	ARG	1	0.746	0.984	4.505	0.425	0.468	-0.001	-0.006	-0.035	0.000
212	A	190	SER	0	0.045	-0.109	10.583	0.136	0.136	0.000	0.000	0.000	0.000
213	A	190	SER	0	-0.045	0.063	14.693	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	191	THR	0	-0.055	-0.114	13.474	0.014	0.014	0.000	0.000	0.000	0.000
215	A	191	THR	0	-0.068	0.072	13.279	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	192	ILE	0	0.107	-0.073	10.965	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	192	ILE	0	-0.087	0.090	8.171	0.043	0.043	0.000	0.000	0.000	0.000
218	A	193	ALA	0	0.141	-0.100	12.466	0.072	0.072	0.000	0.000	0.000	0.000
219	A	193	ALA	0	-0.077	0.107	14.197	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	194	LYS	0	0.019	-0.101	14.837	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	194	LYS	1	0.796	1.032	17.270	-0.172	-0.172	0.000	0.000	0.000	0.000
222	A	195	VAL	0	0.071	-0.103	15.824	-0.062	-0.062	0.000	0.000	0.000	0.000
223	A	195	VAL	0	-0.095	0.086	14.860	0.010	0.010	0.000	0.000	0.000	0.000
224	A	196	LEU	0	0.009	-0.108	15.809	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	196	LEU	0	-0.087	0.086	12.540	0.015	0.015	0.000	0.000	0.000	0.000
226	A	197	PHE	0	-0.012	-0.110	16.878	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	197	PHE	0	-0.074	0.093	15.556	0.007	0.007	0.000	0.000	0.000	0.000
228	A	198	GLY	0	0.005	-0.098	19.840	-0.052	-0.052	0.000	0.000	0.000	0.000

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