FMO DATABASE

FMODB ID: 37MGL

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	OptH
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	-942624.517532
FMO2-HF: Nuclear repulsion	895423.859315
FMO2-HF: Total energy	-47200.658217
FMO2-MP2: Total energy	-47336.909875

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.
0.317	2.569	0.05	-0.75	-1.551	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 : 0.168 / q_NPA : 0.005

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	-0.073	0.102	4.228	0.130	0.448	0.001	-0.144	-0.173	0.000
5	A	83	ILE	0	0.107	-0.110	3.812	-0.340	0.898	-0.003	-0.629	-0.607	0.001
6	A	83	ILE	0	0.013	0.148	4.600	-0.196	-0.130	-0.001	-0.013	-0.052	0.000
7	A	84	SER	0	0.001	-0.096	3.580	1.802	1.889	-0.002	0.042	-0.127	0.000
8	A	84	SER	0	-0.023	0.079	2.837	0.089	0.330	0.058	0.089	-0.387	-0.001
9	A	85	SER	0	0.022	-0.084	4.081	0.763	0.968	-0.002	-0.066	-0.138	0.000
10	A	85	SER	0	-0.053	0.080	3.884	0.739	0.836	-0.001	-0.029	-0.067	0.000
11	A	86	VAL	0	0.065	-0.107	5.454	0.627	0.627	0.000	0.000	0.000	0.000
12	A	86	VAL	0	-0.056	0.103	7.547	0.056	0.056	0.000	0.000	0.000	0.000
13	A	87	LEU	0	0.077	-0.114	8.085	0.477	0.477	0.000	0.000	0.000	0.000
14	A	87	LEU	0	-0.064	0.113	7.890	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	88	GLU	0	0.039	-0.131	8.443	0.177	0.177	0.000	0.000	0.000	0.000
16	A	88	GLU	-1	-1.002	-0.858	6.740	-0.990	-0.990	0.000	0.000	0.000	0.000
17	A	89	GLU	0	0.056	-0.117	9.949	0.161	0.161	0.000	0.000	0.000	0.000
18	A	89	GLU	-1	-0.923	-0.820	11.802	-0.183	-0.183	0.000	0.000	0.000	0.000
19	A	90	VAL	0	0.018	-0.122	12.288	0.146	0.146	0.000	0.000	0.000	0.000
20	A	90	VAL	0	-0.065	0.106	12.900	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	91	LYS	0	0.180	-0.071	13.041	0.099	0.099	0.000	0.000	0.000	0.000
22	A	91	LYS	1	0.818	1.053	10.501	1.154	1.154	0.000	0.000	0.000	0.000
23	A	92	ARG	0	0.054	-0.101	14.179	0.046	0.046	0.000	0.000	0.000	0.000
24	A	92	ARG	1	0.795	1.032	10.807	0.251	0.251	0.000	0.000	0.000	0.000
25	A	93	ARG	0	0.106	-0.078	16.038	0.060	0.060	0.000	0.000	0.000	0.000
26	A	93	ARG	1	0.812	1.060	17.624	0.266	0.266	0.000	0.000	0.000	0.000
27	A	94	LEU	0	0.009	-0.137	17.745	0.060	0.060	0.000	0.000	0.000	0.000
28	A	94	LEU	0	-0.069	0.097	16.931	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	95	GLU	0	0.075	-0.093	18.880	0.010	0.010	0.000	0.000	0.000	0.000
30	A	95	GLU	-1	-1.049	-0.873	18.738	-0.268	-0.268	0.000	0.000	0.000	0.000
31	A	96	THR	0	-0.056	-0.107	20.480	0.018	0.018	0.000	0.000	0.000	0.000
32	A	96	THR	0	-0.065	0.042	21.982	0.011	0.011	0.000	0.000	0.000	0.000
33	A	97	MET	0	0.130	-0.066	22.659	0.034	0.034	0.000	0.000	0.000	0.000
34	A	97	MET	0	-0.140	0.105	21.052	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	98	SER	0	0.026	-0.063	24.218	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	98	SER	0	-0.024	0.058	28.972	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	99	GLU	0	0.135	-0.093	26.994	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	99	GLU	-1	-0.997	-0.859	29.166	-0.203	-0.203	0.000	0.000	0.000	0.000
39	A	100	ASP	0	0.086	-0.118	28.936	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	100	ASP	-1	-0.921	-0.812	31.498	-0.159	-0.159	0.000	0.000	0.000	0.000
41	A	101	GLU	0	0.107	-0.103	27.001	0.000	0.000	0.000	0.000	0.000	0.000
42	A	101	GLU	-1	-0.975	-0.843	25.096	-0.211	-0.211	0.000	0.000	0.000	0.000
43	A	102	TYR	0	0.122	-0.098	24.505	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	102	TYR	0	-0.090	0.065	21.208	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	103	PHE	0	0.064	-0.101	25.429	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	103	PHE	0	-0.062	0.108	29.029	0.001	0.001	0.000	0.000	0.000	0.000
47	A	104	GLU	0	0.067	-0.116	28.033	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	104	GLU	-1	-0.944	-0.824	27.514	-0.187	-0.187	0.000	0.000	0.000	0.000
49	A	105	SER	0	0.024	-0.064	23.221	0.008	0.008	0.000	0.000	0.000	0.000
50	A	105	SER	0	-0.052	0.045	21.350	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	106	VAL	0	0.025	-0.093	24.398	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	106	VAL	0	-0.055	0.093	24.733	0.001	0.001	0.000	0.000	0.000	0.000
53	A	107	LYS	0	0.072	-0.117	25.607	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	107	LYS	1	0.734	1.020	29.227	0.187	0.187	0.000	0.000	0.000	0.000
55	A	108	ALA	0	0.107	-0.118	26.052	0.012	0.012	0.000	0.000	0.000	0.000
56	A	108	ALA	0	-0.077	0.127	25.159	0.000	0.000	0.000	0.000	0.000	0.000
57	A	109	LEU	0	0.056	-0.128	22.911	0.018	0.018	0.000	0.000	0.000	0.000
58	A	109	LEU	0	-0.103	0.111	20.170	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	110	LEU	0	0.089	-0.111	24.183	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	110	LEU	0	-0.080	0.102	27.014	0.003	0.003	0.000	0.000	0.000	0.000
61	A	111	LYS	0	0.061	-0.068	27.038	0.004	0.004	0.000	0.000	0.000	0.000
62	A	111	LYS	1	0.777	1.034	29.028	0.209	0.209	0.000	0.000	0.000	0.000
63	A	112	GLU	0	0.090	-0.111	25.520	0.024	0.024	0.000	0.000	0.000	0.000
64	A	112	GLU	-1	-0.919	-0.803	22.650	-0.368	-0.368	0.000	0.000	0.000	0.000
65	A	113	ALA	0	0.104	-0.088	25.566	0.014	0.014	0.000	0.000	0.000	0.000
66	A	113	ALA	0	-0.077	0.103	24.526	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	114	ILE	0	0.102	-0.078	26.298	0.004	0.004	0.000	0.000	0.000	0.000
68	A	114	ILE	0	-0.107	0.071	29.277	0.002	0.002	0.000	0.000	0.000	0.000
69	A	115	LYS	0	0.035	-0.098	29.810	0.012	0.012	0.000	0.000	0.000	0.000
70	A	115	LYS	1	0.829	1.030	30.165	0.192	0.192	0.000	0.000	0.000	0.000
71	A	116	GLU	0	0.049	-0.103	27.759	0.024	0.024	0.000	0.000	0.000	0.000
72	A	116	GLU	-1	-0.997	-0.863	25.280	-0.300	-0.300	0.000	0.000	0.000	0.000
73	A	117	LEU	0	0.034	-0.127	29.268	0.009	0.009	0.000	0.000	0.000	0.000
74	A	117	LEU	0	-0.104	0.088	27.887	0.001	0.001	0.000	0.000	0.000	0.000
75	A	118	ASN	0	0.031	-0.066	30.477	0.009	0.009	0.000	0.000	0.000	0.000
76	A	118	ASN	0	-0.132	0.057	33.566	0.004	0.004	0.000	0.000	0.000	0.000
77	A	119	GLU	0	0.059	-0.142	33.694	0.015	0.015	0.000	0.000	0.000	0.000
78	A	119	GLU	-1	-0.919	-0.819	33.159	-0.197	-0.197	0.000	0.000	0.000	0.000
79	A	120	LYS	0	0.033	-0.118	35.266	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	120	LYS	1	0.849	1.056	38.596	0.146	0.146	0.000	0.000	0.000	0.000
81	A	121	LYS	0	0.062	-0.091	36.383	0.003	0.003	0.000	0.000	0.000	0.000
82	A	121	LYS	1	0.817	1.043	37.065	0.161	0.161	0.000	0.000	0.000	0.000
83	A	122	VAL	0	0.028	-0.097	31.790	0.002	0.002	0.000	0.000	0.000	0.000
84	A	122	VAL	0	-0.035	0.101	30.763	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	123	ARG	0	0.143	-0.091	30.809	0.014	0.014	0.000	0.000	0.000	0.000
86	A	123	ARG	1	0.767	1.045	29.646	0.256	0.256	0.000	0.000	0.000	0.000
87	A	124	VAL	0	0.047	-0.116	27.365	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	124	VAL	0	-0.105	0.091	26.450	0.001	0.001	0.000	0.000	0.000	0.000
89	A	125	MET	0	0.098	-0.118	24.848	0.027	0.027	0.000	0.000	0.000	0.000
90	A	125	MET	0	-0.085	0.136	24.152	0.001	0.001	0.000	0.000	0.000	0.000
91	A	126	SER	0	0.008	-0.090	22.259	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	126	SER	0	-0.020	0.037	22.313	0.001	0.001	0.000	0.000	0.000	0.000
93	A	127	ASN	0	0.116	-0.022	22.044	0.015	0.015	0.000	0.000	0.000	0.000
94	A	127	ASN	0	-0.071	0.075	20.087	0.053	0.053	0.000	0.000	0.000	0.000
95	A	128	GLU	0	0.170	-0.126	23.007	0.017	0.017	0.000	0.000	0.000	0.000
96	A	128	GLU	-1	-1.037	-0.845	26.258	-0.289	-0.289	0.000	0.000	0.000	0.000
97	A	129	LYS	0	0.099	-0.101	25.442	0.028	0.028	0.000	0.000	0.000	0.000
98	A	129	LYS	1	0.850	1.073	24.855	0.257	0.257	0.000	0.000	0.000	0.000
99	A	130	THR	0	-0.022	-0.111	24.755	0.034	0.034	0.000	0.000	0.000	0.000
100	A	130	THR	0	-0.045	0.091	23.397	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	131	LEU	0	0.060	-0.101	26.062	0.018	0.018	0.000	0.000	0.000	0.000
102	A	131	LEU	0	-0.050	0.133	26.448	0.003	0.003	0.000	0.000	0.000	0.000
103	A	132	GLY	0	0.016	-0.097	28.497	0.021	0.021	0.000	0.000	0.000	0.000
104	A	133	LEU	0	0.041	-0.029	29.477	0.024	0.024	0.000	0.000	0.000	0.000
105	A	133	LEU	0	-0.070	0.109	27.314	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	134	ILE	0	0.116	-0.072	29.957	0.020	0.020	0.000	0.000	0.000	0.000
107	A	134	ILE	0	-0.079	0.083	27.315	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	135	ALA	0	0.083	-0.128	31.355	0.012	0.012	0.000	0.000	0.000	0.000
109	A	135	ALA	0	-0.104	0.113	33.489	0.000	0.000	0.000	0.000	0.000	0.000
110	A	136	SER	0	-0.016	-0.101	33.985	0.013	0.013	0.000	0.000	0.000	0.000
111	A	136	SER	0	-0.049	0.066	34.143	0.004	0.004	0.000	0.000	0.000	0.000
112	A	137	ARG	0	-0.021	-0.117	34.358	0.016	0.016	0.000	0.000	0.000	0.000
113	A	137	ARG	1	0.774	1.030	32.431	0.184	0.184	0.000	0.000	0.000	0.000
114	A	138	ILE	0	0.150	-0.099	35.281	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	138	ILE	0	-0.062	0.129	34.853	0.001	0.001	0.000	0.000	0.000	0.000
116	A	139	GLU	0	0.071	-0.135	36.263	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	139	GLU	-1	-0.936	-0.821	40.082	-0.133	-0.133	0.000	0.000	0.000	0.000
118	A	140	GLU	0	0.094	-0.101	36.233	0.008	0.008	0.000	0.000	0.000	0.000
119	A	140	GLU	-1	-0.898	-0.799	34.294	-0.172	-0.172	0.000	0.000	0.000	0.000
120	A	141	ILE	0	0.021	-0.109	33.996	0.004	0.004	0.000	0.000	0.000	0.000
121	A	141	ILE	0	-0.068	0.086	31.577	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	142	LYS	0	0.054	-0.109	34.807	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	142	LYS	1	0.832	1.049	37.796	0.144	0.144	0.000	0.000	0.000	0.000
124	A	143	SER	0	0.014	-0.095	37.884	0.004	0.004	0.000	0.000	0.000	0.000
125	A	143	SER	0	-0.054	0.079	38.748	0.004	0.004	0.000	0.000	0.000	0.000
126	A	144	GLU	0	0.001	-0.095	35.332	0.010	0.010	0.000	0.000	0.000	0.000
127	A	144	GLU	-1	-0.950	-0.868	33.574	-0.176	-0.176	0.000	0.000	0.000	0.000
128	A	145	LEU	0	-0.007	-0.145	34.961	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	145	LEU	0	-0.109	0.085	32.434	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	146	GLY	0	0.065	-0.073	36.408	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	147	ASP	0	0.139	-0.002	38.890	0.003	0.003	0.000	0.000	0.000	0.000
132	A	147	ASP	-1	-1.038	-0.867	38.671	-0.135	-0.135	0.000	0.000	0.000	0.000
133	A	148	VAL	0	-0.043	-0.114	35.558	0.005	0.005	0.000	0.000	0.000	0.000
134	A	148	VAL	0	-0.060	0.097	33.661	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	149	SER	0	0.046	-0.100	37.056	0.003	0.003	0.000	0.000	0.000	0.000
136	A	149	SER	0	-0.047	0.073	38.391	0.004	0.004	0.000	0.000	0.000	0.000
137	A	150	ILE	0	0.070	-0.091	33.634	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	150	ILE	0	-0.093	0.081	31.867	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	151	GLU	0	0.069	-0.127	33.593	0.011	0.011	0.000	0.000	0.000	0.000
140	A	151	GLU	-1	-0.997	-0.825	34.158	-0.201	-0.201	0.000	0.000	0.000	0.000
141	A	152	LEU	0	-0.002	-0.153	30.873	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	152	LEU	0	-0.067	0.117	30.454	0.000	0.000	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.040	-0.084	29.170	0.014	0.014	0.000	0.000	0.000	0.000
144	A	154	GLU	0	0.014	-0.045	27.688	0.011	0.011	0.000	0.000	0.000	0.000
145	A	154	GLU	-1	-0.943	-0.825	26.117	-0.332	-0.332	0.000	0.000	0.000	0.000
146	A	155	THR	0	0.059	-0.062	25.432	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	155	THR	0	-0.052	0.044	25.203	0.002	0.002	0.000	0.000	0.000	0.000
148	A	156	VAL	0	-0.060	-0.118	21.348	0.017	0.017	0.000	0.000	0.000	0.000
149	A	156	VAL	0	-0.060	0.091	20.373	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	157	ASP	0	0.090	-0.125	18.378	0.048	0.048	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-1.028	-0.850	16.131	-0.874	-0.874	0.000	0.000	0.000	0.000
152	A	158	THR	0	0.084	-0.083	16.334	-0.091	-0.091	0.000	0.000	0.000	0.000
153	A	158	THR	0	-0.101	0.045	16.241	0.030	0.030	0.000	0.000	0.000	0.000
154	A	159	MET	0	0.127	-0.096	15.436	0.113	0.113	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.138	0.104	11.792	0.012	0.012	0.000	0.000	0.000	0.000
156	A	160	GLY	0	-0.049	-0.134	16.706	0.087	0.087	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.026	0.031	18.190	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	162	VAL	0	0.003	-0.004	20.452	0.009	0.009	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.009	0.102	23.338	0.008	0.008	0.000	0.000	0.000	0.000
160	A	163	ILE	0	0.110	-0.083	21.507	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	163	ILE	0	-0.105	0.101	19.582	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.094	-0.107	22.833	0.019	0.019	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.079	0.112	25.241	0.003	0.003	0.000	0.000	0.000	0.000
164	A	165	GLU	0	0.068	-0.096	26.003	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.932	-0.815	26.777	-0.330	-0.330	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.093	-0.064	28.171	0.011	0.011	0.000	0.000	0.000	0.000
167	A	166	THR	0	-0.079	0.044	30.977	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	167	GLU	0	0.159	-0.085	31.621	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	167	GLU	-1	-0.978	-0.834	35.668	-0.174	-0.174	0.000	0.000	0.000	0.000
170	A	168	ASP	0	-0.013	-0.119	34.142	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	168	ASP	-1	-0.881	-0.814	33.698	-0.211	-0.211	0.000	0.000	0.000	0.000
172	A	169	GLY	0	0.022	-0.089	30.105	0.002	0.002	0.000	0.000	0.000	0.000
173	A	170	ARG	0	0.091	0.002	29.325	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	170	ARG	1	0.736	1.008	31.453	0.209	0.209	0.000	0.000	0.000	0.000
175	A	171	ILE	0	0.033	-0.125	27.853	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	171	ILE	0	-0.080	0.101	27.228	0.003	0.003	0.000	0.000	0.000	0.000
177	A	172	ARG	0	0.189	-0.079	24.747	0.016	0.016	0.000	0.000	0.000	0.000
178	A	172	ARG	1	0.850	1.094	20.088	0.505	0.505	0.000	0.000	0.000	0.000
179	A	173	ILE	0	0.012	-0.128	22.817	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	173	ILE	0	-0.077	0.128	22.561	0.000	0.000	0.000	0.000	0.000	0.000
181	A	174	ASP	0	0.113	-0.124	18.868	0.031	0.031	0.000	0.000	0.000	0.000
182	A	174	ASP	-1	-0.933	-0.787	17.169	-0.796	-0.796	0.000	0.000	0.000	0.000
183	A	175	ASN	0	0.070	-0.077	18.755	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	175	ASN	0	-0.126	0.043	20.458	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	176	THR	0	0.096	-0.083	16.958	0.070	0.070	0.000	0.000	0.000	0.000
186	A	176	THR	0	-0.019	0.074	16.104	-0.060	-0.060	0.000	0.000	0.000	0.000
187	A	177	PHE	0	0.035	-0.099	15.210	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	177	PHE	0	-0.052	0.092	14.564	0.014	0.014	0.000	0.000	0.000	0.000
189	A	178	GLU	0	-0.011	-0.134	11.355	-0.054	-0.054	0.000	0.000	0.000	0.000
190	A	178	GLU	-1	-0.754	-0.743	11.416	-1.090	-1.090	0.000	0.000	0.000	0.000
191	A	179	ALA	0	0.184	-0.077	11.260	-0.263	-0.263	0.000	0.000	0.000	0.000
192	A	179	ALA	0	-0.079	0.127	15.108	0.034	0.034	0.000	0.000	0.000	0.000
193	A	180	ARG	0	0.048	-0.103	13.607	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	180	ARG	1	0.752	1.001	15.513	0.528	0.528	0.000	0.000	0.000	0.000
195	A	181	MET	0	0.096	-0.089	10.715	0.188	0.188	0.000	0.000	0.000	0.000
196	A	181	MET	0	-0.116	0.086	9.214	0.060	0.060	0.000	0.000	0.000	0.000
197	A	182	GLU	0	0.033	-0.152	9.503	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	182	GLU	-1	-1.025	-0.852	8.741	-1.752	-1.752	0.000	0.000	0.000	0.000
199	A	183	ARG	0	0.061	-0.083	10.486	0.085	0.085	0.000	0.000	0.000	0.000
200	A	183	ARG	1	0.808	1.034	15.062	0.662	0.662	0.000	0.000	0.000	0.000
201	A	184	PHE	0	-0.004	-0.099	13.085	0.131	0.131	0.000	0.000	0.000	0.000
202	A	184	PHE	0	-0.077	0.102	13.750	0.014	0.014	0.000	0.000	0.000	0.000
203	A	185	GLU	0	0.125	-0.123	9.751	0.142	0.142	0.000	0.000	0.000	0.000
204	A	185	GLU	-1	-0.975	-0.819	7.705	-0.738	-0.738	0.000	0.000	0.000	0.000
205	A	186	GLY	0	0.033	-0.102	10.565	0.221	0.221	0.000	0.000	0.000	0.000
206	A	187	GLU	0	0.058	-0.077	13.031	0.154	0.154	0.000	0.000	0.000	0.000
207	A	187	GLU	-1	-0.958	-0.791	14.628	-0.292	-0.292	0.000	0.000	0.000	0.000
208	A	188	ILE	0	0.036	-0.120	10.303	0.139	0.139	0.000	0.000	0.000	0.000
209	A	188	ILE	0	-0.041	0.129	8.787	0.027	0.027	0.000	0.000	0.000	0.000
210	A	189	ARG	0	0.062	-0.116	10.770	0.222	0.222	0.000	0.000	0.000	0.000
211	A	189	ARG	1	0.890	1.082	5.158	-0.593	-0.593	0.000	0.000	0.000	0.000
212	A	190	SER	0	0.033	-0.093	11.393	0.136	0.136	0.000	0.000	0.000	0.000
213	A	190	SER	0	-0.050	0.083	15.655	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	191	THR	0	-0.011	-0.119	14.272	0.039	0.039	0.000	0.000	0.000	0.000
215	A	191	THR	0	-0.045	0.096	13.645	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	192	ILE	0	0.092	-0.073	11.656	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	192	ILE	0	-0.076	0.092	8.805	0.048	0.048	0.000	0.000	0.000	0.000
218	A	193	ALA	0	0.121	-0.109	13.124	0.090	0.090	0.000	0.000	0.000	0.000
219	A	193	ALA	0	-0.063	0.117	15.175	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	194	LYS	0	0.033	-0.109	15.679	0.001	0.001	0.000	0.000	0.000	0.000
221	A	194	LYS	1	0.839	1.058	17.909	-0.140	-0.140	0.000	0.000	0.000	0.000
222	A	195	VAL	0	0.038	-0.092	16.192	-0.050	-0.050	0.000	0.000	0.000	0.000
223	A	195	VAL	0	-0.089	0.076	15.226	0.009	0.009	0.000	0.000	0.000	0.000
224	A	196	LEU	0	0.008	-0.102	16.478	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	196	LEU	0	-0.093	0.083	13.254	0.017	0.017	0.000	0.000	0.000	0.000
226	A	197	PHE	0	0.007	-0.114	17.544	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	197	PHE	0	-0.096	0.090	16.259	0.008	0.008	0.000	0.000	0.000	0.000
228	A	198	GLY	0	0.013	-0.091	20.427	-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)