FMO DATABASE

FMODB ID: 37R5L

Calculation Name: 3FC7-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FC7

Chain ID: A

ChEMBL ID:

UniProt ID: Q5V4P0

Base Structure: X-ray

Registration Date: 2025-07-10

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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-685975.502473
FMO2-HF: Nuclear repulsion	648550.632331
FMO2-HF: Total energy	-37424.870142
FMO2-MP2: Total energy	-37533.671962

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:142:SER)

Summations of interaction energy for fragment #1(A:142:SER)

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.
-4.075	-1.092	0.009	-1.565	-1.427	0.001

Interaction energy analysis for fragmet #1(A:142:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.084 / q_NPA : 0.053

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	143	ASP	-1	-0.927	-0.825	3.756	-3.254	-2.327	0.013	-0.418	-0.522	-0.002
5	A	144	SER	0	-0.073	-0.102	3.491	0.127	2.052	-0.002	-1.085	-0.839	0.003
6	A	144	SER	0	0.022	0.082	5.211	0.443	0.494	-0.001	-0.002	-0.047	0.000
7	A	145	PRO	0	-0.044	-0.092	4.111	-1.340	-1.260	-0.001	-0.060	-0.019	0.000
8	A	146	ASP	0	0.114	0.002	5.467	-0.135	-0.135	0.000	0.000	0.000	0.000
9	A	146	ASP	-1	-0.878	-0.794	6.201	-0.245	-0.245	0.000	0.000	0.000	0.000
10	A	147	GLY	0	0.025	-0.093	7.505	0.052	0.052	0.000	0.000	0.000	0.000
11	A	148	ILE	0	0.087	0.002	10.772	0.142	0.142	0.000	0.000	0.000	0.000
12	A	148	ILE	0	-0.114	0.077	11.131	0.007	0.007	0.000	0.000	0.000	0.000
13	A	149	VAL	0	0.073	-0.095	13.272	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	149	VAL	0	-0.082	0.102	16.493	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	150	HIS	0	0.114	-0.072	16.975	0.035	0.035	0.000	0.000	0.000	0.000
16	A	150	HIS	0	-0.166	0.045	17.423	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	151	LEU	0	0.075	-0.120	20.108	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	151	LEU	0	-0.037	0.132	20.108	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	152	THR	0	0.027	-0.043	22.808	0.017	0.017	0.000	0.000	0.000	0.000
20	A	152	THR	0	-0.098	0.015	27.156	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	153	THR	0	0.104	-0.048	26.406	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	153	THR	0	-0.027	0.068	28.638	0.001	0.001	0.000	0.000	0.000	0.000
23	A	154	ASN	0	0.009	-0.094	28.069	0.002	0.002	0.000	0.000	0.000	0.000
24	A	154	ASN	0	-0.103	0.069	30.852	0.005	0.005	0.000	0.000	0.000	0.000
25	A	155	GLY	0	0.073	-0.103	26.153	0.001	0.001	0.000	0.000	0.000	0.000
26	A	156	THR	0	0.055	0.026	25.654	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	156	THR	0	-0.018	0.073	27.374	0.008	0.008	0.000	0.000	0.000	0.000
28	A	157	ILE	0	0.049	-0.106	22.963	0.017	0.017	0.000	0.000	0.000	0.000
29	A	157	ILE	0	-0.081	0.113	21.156	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	158	LEU	0	0.061	-0.118	23.092	0.005	0.005	0.000	0.000	0.000	0.000
31	A	158	LEU	0	-0.097	0.104	23.693	0.003	0.003	0.000	0.000	0.000	0.000
32	A	159	SER	0	0.046	-0.068	20.883	0.009	0.009	0.000	0.000	0.000	0.000
33	A	159	SER	0	-0.040	0.046	19.954	0.002	0.002	0.000	0.000	0.000	0.000
34	A	160	VAL	0	0.046	-0.116	17.289	0.017	0.017	0.000	0.000	0.000	0.000
35	A	160	VAL	0	-0.070	0.138	16.534	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	161	ASN	0	0.115	-0.063	13.157	0.037	0.037	0.000	0.000	0.000	0.000
37	A	161	ASN	0	-0.115	0.071	10.791	-0.124	-0.124	0.000	0.000	0.000	0.000
38	A	162	PRO	0	0.039	-0.101	12.782	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	163	SER	0	0.041	0.015	9.676	0.080	0.080	0.000	0.000	0.000	0.000
40	A	163	SER	0	-0.035	0.056	8.033	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	164	MET	0	0.147	-0.039	10.868	-0.112	-0.112	0.000	0.000	0.000	0.000
42	A	164	MET	0	-0.170	0.082	13.014	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	165	ALA	0	0.097	-0.120	13.209	0.035	0.035	0.000	0.000	0.000	0.000
44	A	165	ALA	0	-0.093	0.111	16.278	0.010	0.010	0.000	0.000	0.000	0.000
45	A	166	GLY	0	0.003	-0.095	13.470	0.054	0.054	0.000	0.000	0.000	0.000
46	A	167	ARG	0	0.088	0.032	12.357	0.038	0.038	0.000	0.000	0.000	0.000
47	A	167	ARG	1	0.744	0.992	8.777	1.239	1.239	0.000	0.000	0.000	0.000
48	A	168	LEU	0	-0.048	-0.127	13.156	0.037	0.037	0.000	0.000	0.000	0.000
49	A	168	LEU	0	-0.085	0.087	15.317	0.008	0.008	0.000	0.000	0.000	0.000
50	A	169	GLY	0	0.000	-0.107	16.198	0.072	0.072	0.000	0.000	0.000	0.000
51	A	170	ALA	0	0.067	0.005	18.019	0.047	0.047	0.000	0.000	0.000	0.000
52	A	170	ALA	0	-0.068	0.096	20.192	0.009	0.009	0.000	0.000	0.000	0.000
53	A	171	ASP	0	0.036	-0.118	18.419	-0.082	-0.082	0.000	0.000	0.000	0.000
54	A	171	ASP	-1	-0.873	-0.782	21.221	-0.372	-0.372	0.000	0.000	0.000	0.000
55	A	172	PRO	0	0.010	-0.138	18.644	0.014	0.014	0.000	0.000	0.000	0.000
56	A	173	ASP	0	0.085	0.009	21.124	0.016	0.016	0.000	0.000	0.000	0.000
57	A	173	ASP	-1	-0.955	-0.834	24.113	-0.318	-0.318	0.000	0.000	0.000	0.000
58	A	174	THR	0	-0.046	-0.108	24.139	0.030	0.030	0.000	0.000	0.000	0.000
59	A	174	THR	0	-0.076	0.039	23.540	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	175	LEU	0	0.095	-0.084	21.811	0.027	0.027	0.000	0.000	0.000	0.000
61	A	175	LEU	0	-0.087	0.096	19.236	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	176	VAL	0	-0.019	-0.126	23.350	0.013	0.013	0.000	0.000	0.000	0.000
63	A	176	VAL	0	-0.085	0.108	22.221	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	177	GLY	0	0.059	-0.100	24.453	0.022	0.022	0.000	0.000	0.000	0.000
65	A	178	GLN	0	-0.002	-0.025	25.955	0.026	0.026	0.000	0.000	0.000	0.000
66	A	178	GLN	0	-0.085	0.083	25.059	0.010	0.010	0.000	0.000	0.000	0.000
67	A	179	GLN	0	0.158	-0.077	25.813	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	179	GLN	0	-0.109	0.080	27.309	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	180	LEU	0	0.134	-0.080	22.751	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	180	LEU	0	-0.108	0.095	19.394	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	181	SER	0	0.030	-0.074	22.885	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	181	SER	0	-0.028	0.061	25.992	0.003	0.003	0.000	0.000	0.000	0.000
73	A	182	ALA	0	0.067	-0.103	25.281	0.010	0.010	0.000	0.000	0.000	0.000
74	A	182	ALA	0	-0.071	0.096	26.895	0.004	0.004	0.000	0.000	0.000	0.000
75	A	183	VAL	0	0.005	-0.087	22.305	0.006	0.006	0.000	0.000	0.000	0.000
76	A	183	VAL	0	-0.098	0.087	20.193	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	184	MET	0	0.123	-0.059	19.619	-0.046	-0.046	0.000	0.000	0.000	0.000
78	A	184	MET	0	-0.145	0.049	18.703	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	185	ASP	0	0.087	-0.099	20.512	0.023	0.023	0.000	0.000	0.000	0.000
80	A	185	ASP	-1	-0.904	-0.839	21.099	-0.223	-0.223	0.000	0.000	0.000	0.000
81	A	186	SER	0	0.047	-0.082	22.467	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	186	SER	0	-0.060	0.063	26.609	0.006	0.006	0.000	0.000	0.000	0.000
83	A	187	GLU	0	0.067	-0.080	25.114	0.006	0.006	0.000	0.000	0.000	0.000
84	A	187	GLU	-1	-0.913	-0.802	25.309	-0.119	-0.119	0.000	0.000	0.000	0.000
85	A	188	ALA	0	0.152	-0.088	20.715	0.026	0.026	0.000	0.000	0.000	0.000
86	A	188	ALA	0	-0.067	0.099	19.801	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	189	ALA	0	0.058	-0.127	21.513	0.000	0.000	0.000	0.000	0.000	0.000
88	A	189	ALA	0	-0.082	0.104	22.296	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	190	ASN	0	0.057	-0.095	22.577	0.002	0.002	0.000	0.000	0.000	0.000
90	A	190	ASN	0	-0.137	0.046	26.609	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	191	GLN	0	0.088	-0.088	23.669	0.012	0.012	0.000	0.000	0.000	0.000
92	A	191	GLN	0	-0.127	0.068	22.858	0.006	0.006	0.000	0.000	0.000	0.000
93	A	192	ARG	0	0.053	-0.102	20.466	0.029	0.029	0.000	0.000	0.000	0.000
94	A	192	ARG	1	0.708	0.937	14.334	0.374	0.374	0.000	0.000	0.000	0.000
95	A	193	LEU	0	0.132	-0.083	21.477	0.007	0.007	0.000	0.000	0.000	0.000
96	A	193	LEU	0	-0.104	0.118	24.899	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	194	GLU	0	0.043	-0.121	24.472	0.008	0.008	0.000	0.000	0.000	0.000
98	A	194	GLU	-1	-0.917	-0.793	26.358	-0.075	-0.075	0.000	0.000	0.000	0.000
99	A	195	ALA	0	0.121	-0.093	22.379	0.018	0.018	0.000	0.000	0.000	0.000
100	A	195	ALA	0	-0.100	0.096	21.786	0.000	0.000	0.000	0.000	0.000	0.000
101	A	196	GLY	0	-0.036	-0.141	22.507	0.015	0.015	0.000	0.000	0.000	0.000
102	A	197	LYS	0	0.073	-0.009	23.227	0.008	0.008	0.000	0.000	0.000	0.000
103	A	197	LYS	1	0.745	1.007	27.444	0.075	0.075	0.000	0.000	0.000	0.000
104	A	198	SER	0	0.068	-0.050	26.698	0.005	0.005	0.000	0.000	0.000	0.000
105	A	198	SER	0	-0.068	0.060	26.774	0.006	0.006	0.000	0.000	0.000	0.000
106	A	199	ALA	0	0.095	-0.086	23.297	0.018	0.018	0.000	0.000	0.000	0.000
107	A	199	ALA	0	-0.080	0.079	22.773	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	200	VAL	0	0.018	-0.117	24.740	0.014	0.014	0.000	0.000	0.000	0.000
109	A	200	VAL	0	-0.094	0.100	25.216	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	201	GLU	0	0.054	-0.138	27.084	0.005	0.005	0.000	0.000	0.000	0.000
111	A	201	GLU	-1	-0.934	-0.823	29.829	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	202	ASN	0	-0.012	-0.082	28.589	0.002	0.002	0.000	0.000	0.000	0.000
113	A	202	ASN	0	-0.158	0.036	27.789	0.008	0.008	0.000	0.000	0.000	0.000
114	A	203	GLY	0	0.031	-0.094	27.786	0.011	0.011	0.000	0.000	0.000	0.000
115	A	204	THR	0	-0.004	-0.022	24.855	0.004	0.004	0.000	0.000	0.000	0.000
116	A	204	THR	0	-0.043	0.086	24.014	0.007	0.007	0.000	0.000	0.000	0.000
117	A	205	ALA	0	0.154	-0.066	20.264	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	205	ALA	0	-0.119	0.079	19.248	0.006	0.006	0.000	0.000	0.000	0.000
119	A	206	THR	0	-0.043	-0.109	20.076	0.027	0.027	0.000	0.000	0.000	0.000
120	A	206	THR	0	-0.001	0.102	21.554	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	207	ARG	0	0.024	-0.122	17.706	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	207	ARG	1	0.816	1.013	13.543	-0.280	-0.280	0.000	0.000	0.000	0.000
123	A	208	SER	0	0.044	-0.059	17.315	0.014	0.014	0.000	0.000	0.000	0.000
124	A	208	SER	0	0.026	0.098	19.060	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	209	GLU	0	0.067	-0.080	15.851	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	209	GLU	-1	-0.907	-0.808	15.062	0.146	0.146	0.000	0.000	0.000	0.000
127	A	210	ASP	0	0.017	-0.079	15.800	0.019	0.019	0.000	0.000	0.000	0.000
128	A	210	ASP	-1	-0.797	-0.763	15.959	-0.312	-0.312	0.000	0.000	0.000	0.000
129	A	211	ALA	0	0.120	-0.101	15.521	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	211	ALA	0	-0.081	0.115	17.306	0.009	0.009	0.000	0.000	0.000	0.000
131	A	212	VAL	0	0.036	-0.137	15.914	0.045	0.045	0.000	0.000	0.000	0.000
132	A	212	VAL	0	-0.039	0.147	16.355	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	213	GLY	0	0.027	-0.083	15.661	-0.086	-0.086	0.000	0.000	0.000	0.000
134	A	214	GLY	0	-0.026	-0.024	16.563	0.044	0.044	0.000	0.000	0.000	0.000
135	A	215	ARG	0	0.053	-0.014	12.729	0.024	0.024	0.000	0.000	0.000	0.000
136	A	215	ARG	1	0.780	0.996	8.085	1.410	1.410	0.000	0.000	0.000	0.000
137	A	216	HIS	0	0.086	-0.074	11.863	0.040	0.040	0.000	0.000	0.000	0.000
138	A	216	HIS	0	-0.047	0.094	12.328	0.044	0.044	0.000	0.000	0.000	0.000
139	A	217	TYR	0	0.048	-0.106	10.826	-0.131	-0.131	0.000	0.000	0.000	0.000
140	A	217	TYR	0	-0.092	0.090	10.363	-0.083	-0.083	0.000	0.000	0.000	0.000
141	A	218	HIS	0	0.166	-0.049	11.006	0.055	0.055	0.000	0.000	0.000	0.000
142	A	218	HIS	0	-0.140	0.056	11.084	0.083	0.083	0.000	0.000	0.000	0.000
143	A	219	ASN	0	0.050	-0.094	11.909	-0.064	-0.064	0.000	0.000	0.000	0.000
144	A	219	ASN	0	-0.072	0.081	14.583	-0.097	-0.097	0.000	0.000	0.000	0.000
145	A	220	GLN	0	0.048	-0.080	14.199	0.072	0.072	0.000	0.000	0.000	0.000
146	A	220	GLN	0	-0.059	0.076	12.293	0.120	0.120	0.000	0.000	0.000	0.000
147	A	221	TYR	0	0.068	-0.088	15.588	-0.064	-0.064	0.000	0.000	0.000	0.000
148	A	221	TYR	0	-0.070	0.105	18.765	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	222	ILE	0	0.130	-0.079	18.754	0.040	0.040	0.000	0.000	0.000	0.000
150	A	222	ILE	0	-0.126	0.066	15.670	0.005	0.005	0.000	0.000	0.000	0.000
151	A	223	PRO	0	0.079	-0.058	19.871	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	224	VAL	0	0.069	-0.012	23.188	0.016	0.016	0.000	0.000	0.000	0.000
153	A	224	VAL	0	-0.128	0.078	21.610	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	225	ASP	0	0.109	-0.064	24.042	0.000	0.000	0.000	0.000	0.000	0.000
155	A	225	ASP	-1	-0.986	-0.854	27.415	-0.056	-0.056	0.000	0.000	0.000	0.000
156	A	226	SER	0	0.066	-0.059	26.654	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	226	SER	0	-0.044	0.048	26.585	0.001	0.001	0.000	0.000	0.000	0.000
158	A	227	HIS	0	0.122	-0.034	28.080	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	227	HIS	0	-0.109	0.058	30.696	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	228	ARG	0	0.112	-0.050	31.469	0.000	0.000	0.000	0.000	0.000	0.000
161	A	228	ARG	1	0.746	0.964	29.895	0.044	0.044	0.000	0.000	0.000	0.000
162	A	229	LYS	0	0.052	-0.083	29.575	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	229	LYS	1	0.810	1.016	25.860	0.117	0.117	0.000	0.000	0.000	0.000
164	A	230	SER	0	0.079	-0.075	28.797	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	230	SER	0	-0.022	0.106	31.233	0.003	0.003	0.000	0.000	0.000	0.000
166	A	231	ASP	0	0.070	-0.123	28.847	0.006	0.006	0.000	0.000	0.000	0.000
167	A	231	ASP	-1	-0.902	-0.806	29.223	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	232	THR	0	0.053	-0.049	25.673	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	232	THR	0	-0.049	0.051	24.766	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	233	PHE	0	0.098	-0.074	22.389	0.019	0.019	0.000	0.000	0.000	0.000
171	A	233	PHE	0	-0.056	0.126	20.445	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	234	GLN	0	0.054	-0.082	17.905	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	234	GLN	0	-0.079	0.068	17.071	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	235	LEU	0	0.170	-0.074	16.837	0.060	0.060	0.000	0.000	0.000	0.000
175	A	235	LEU	0	-0.133	0.108	15.577	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	236	VAL	0	0.054	-0.111	12.800	-0.100	-0.100	0.000	0.000	0.000	0.000
177	A	236	VAL	0	-0.127	0.085	10.785	0.006	0.006	0.000	0.000	0.000	0.000
178	A	237	SER	0	0.124	-0.061	12.051	0.140	0.140	0.000	0.000	0.000	0.000
179	A	237	SER	0	-0.097	0.046	12.577	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	238	ARG	0	0.123	-0.077	8.038	-0.458	-0.458	0.000	0.000	0.000	0.000
181	A	238	ARG	1	0.727	0.995	6.372	-0.286	-0.286	0.000	0.000	0.000	0.000
182	A	239	ASP	0	0.128	-0.072	7.214	0.437	0.437	0.000	0.000	0.000	0.000
183	A	239	ASP	-1	-0.838	-0.753	6.250	-1.474	-1.474	0.000	0.000	0.000	0.000
184	A	240	ILE	0	-0.011	-0.120	6.449	-0.116	-0.116	0.000	0.000	0.000	0.000
185	A	240	ILE	0	-0.100	0.092	8.370	0.062	0.062	0.000	0.000	0.000	0.000
186	A	241	THR	0	-0.084	-0.179	8.556	0.225	0.225	0.000	0.000	0.000	0.000
187	A	241	THR	0	0.021	0.038	9.233	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:142:SER)