FMO DATABASE

FMODB ID: J2GZ9

Calculation Name: 3FC7-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

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

Total energy (hartree)

FMO2-HF: Electronic energy	-685643.774109
FMO2-HF: Nuclear repulsion	648219.319833
FMO2-HF: Total energy	-37424.454276
FMO2-MP2: Total energy	-37533.340637

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: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.
-5.224	-2.711	-0.004	-1.226	-1.285	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 : 0.077 / q_NPA : 0.064

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	-0.942	-0.839	3.843	-4.336	-3.490	0.008	-0.347	-0.508	-0.002
5	A	144	SER	0	-0.065	-0.103	3.796	0.374	1.896	-0.010	-0.818	-0.693	0.003
6	A	144	SER	0	0.003	0.075	5.158	0.169	0.215	-0.001	-0.002	-0.044	0.000
7	A	145	PRO	0	-0.006	-0.085	4.062	-1.043	-0.944	-0.001	-0.059	-0.040	0.000
8	A	146	ASP	0	0.071	-0.002	5.476	-0.378	-0.378	0.000	0.000	0.000	0.000
9	A	146	ASP	-1	-0.859	-0.804	6.108	0.024	0.024	0.000	0.000	0.000	0.000
10	A	147	GLY	0	-0.021	-0.092	7.020	0.010	0.010	0.000	0.000	0.000	0.000
11	A	148	ILE	0	0.068	-0.012	10.491	0.134	0.134	0.000	0.000	0.000	0.000
12	A	148	ILE	0	-0.094	0.089	10.921	0.012	0.012	0.000	0.000	0.000	0.000
13	A	149	VAL	0	0.144	-0.080	13.244	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	149	VAL	0	-0.100	0.108	16.201	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	150	HIS	0	0.108	-0.075	16.885	0.037	0.037	0.000	0.000	0.000	0.000
16	A	150	HIS	0	-0.155	0.053	17.375	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	151	LEU	0	0.045	-0.140	20.019	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	151	LEU	0	-0.042	0.145	19.800	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	152	THR	0	0.077	-0.034	22.568	0.018	0.018	0.000	0.000	0.000	0.000
20	A	152	THR	0	-0.091	0.062	27.019	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	153	THR	0	0.112	-0.072	25.616	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	153	THR	0	-0.028	0.080	27.767	0.001	0.001	0.000	0.000	0.000	0.000
23	A	154	ASN	0	-0.006	-0.098	27.375	0.003	0.003	0.000	0.000	0.000	0.000
24	A	154	ASN	0	-0.097	0.071	30.464	0.005	0.005	0.000	0.000	0.000	0.000
25	A	155	GLY	0	0.078	-0.096	25.490	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	156	THR	0	0.066	0.028	25.306	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	156	THR	0	-0.015	0.078	27.068	0.009	0.009	0.000	0.000	0.000	0.000
28	A	157	ILE	0	0.069	-0.113	22.656	0.016	0.016	0.000	0.000	0.000	0.000
29	A	157	ILE	0	-0.112	0.110	20.843	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	158	LEU	0	0.108	-0.093	23.104	0.000	0.000	0.000	0.000	0.000	0.000
31	A	158	LEU	0	-0.120	0.091	23.250	0.002	0.002	0.000	0.000	0.000	0.000
32	A	159	SER	0	0.019	-0.084	20.484	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	159	SER	0	-0.062	0.056	19.456	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	160	VAL	0	0.092	-0.132	17.083	0.014	0.014	0.000	0.000	0.000	0.000
35	A	160	VAL	0	-0.091	0.145	16.268	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	161	ASN	0	0.140	-0.040	13.225	0.030	0.030	0.000	0.000	0.000	0.000
37	A	161	ASN	0	-0.146	0.065	11.258	-0.152	-0.152	0.000	0.000	0.000	0.000
38	A	162	PRO	0	0.044	-0.113	12.936	0.007	0.007	0.000	0.000	0.000	0.000
39	A	163	SER	0	-0.001	0.016	9.692	0.050	0.050	0.000	0.000	0.000	0.000
40	A	163	SER	0	-0.014	0.065	7.959	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	164	MET	0	0.193	-0.042	11.069	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	164	MET	0	-0.148	0.077	12.984	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	165	ALA	0	0.068	-0.126	13.302	0.036	0.036	0.000	0.000	0.000	0.000
44	A	165	ALA	0	-0.087	0.113	16.069	0.008	0.008	0.000	0.000	0.000	0.000
45	A	166	GLY	0	-0.001	-0.104	13.524	0.048	0.048	0.000	0.000	0.000	0.000
46	A	167	ARG	0	0.117	0.060	12.196	0.027	0.027	0.000	0.000	0.000	0.000
47	A	167	ARG	1	0.729	0.973	9.046	1.084	1.084	0.000	0.000	0.000	0.000
48	A	168	LEU	0	-0.057	-0.139	12.952	0.033	0.033	0.000	0.000	0.000	0.000
49	A	168	LEU	0	-0.078	0.087	15.302	0.005	0.005	0.000	0.000	0.000	0.000
50	A	169	GLY	0	0.010	-0.091	15.980	0.067	0.067	0.000	0.000	0.000	0.000
51	A	170	ALA	0	0.065	-0.014	17.735	0.052	0.052	0.000	0.000	0.000	0.000
52	A	170	ALA	0	-0.065	0.114	20.377	0.009	0.009	0.000	0.000	0.000	0.000
53	A	171	ASP	0	0.036	-0.134	18.535	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	171	ASP	-1	-0.874	-0.797	21.203	-0.366	-0.366	0.000	0.000	0.000	0.000
55	A	172	PRO	0	0.010	-0.133	18.405	0.023	0.023	0.000	0.000	0.000	0.000
56	A	173	ASP	0	0.112	-0.004	21.012	0.019	0.019	0.000	0.000	0.000	0.000
57	A	173	ASP	-1	-0.985	-0.831	24.040	-0.308	-0.308	0.000	0.000	0.000	0.000
58	A	174	THR	0	-0.019	-0.095	23.968	0.031	0.031	0.000	0.000	0.000	0.000
59	A	174	THR	0	-0.064	0.059	23.697	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	175	LEU	0	0.070	-0.079	21.538	0.034	0.034	0.000	0.000	0.000	0.000
61	A	175	LEU	0	-0.109	0.097	18.870	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	176	VAL	0	0.012	-0.138	23.058	0.014	0.014	0.000	0.000	0.000	0.000
63	A	176	VAL	0	-0.070	0.119	22.503	0.001	0.001	0.000	0.000	0.000	0.000
64	A	177	GLY	0	0.023	-0.095	24.376	0.019	0.019	0.000	0.000	0.000	0.000
65	A	178	GLN	0	-0.016	-0.013	25.900	0.025	0.025	0.000	0.000	0.000	0.000
66	A	178	GLN	0	-0.103	0.078	24.986	0.006	0.006	0.000	0.000	0.000	0.000
67	A	179	GLN	0	0.219	-0.070	25.601	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	179	GLN	0	-0.122	0.073	27.370	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	180	LEU	0	0.148	-0.082	22.875	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	180	LEU	0	-0.102	0.097	19.502	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	181	SER	0	0.038	-0.081	22.742	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	181	SER	0	-0.029	0.057	25.692	0.003	0.003	0.000	0.000	0.000	0.000
73	A	182	ALA	0	0.003	-0.127	25.013	0.007	0.007	0.000	0.000	0.000	0.000
74	A	182	ALA	0	-0.069	0.102	26.475	0.003	0.003	0.000	0.000	0.000	0.000
75	A	183	VAL	0	-0.046	-0.100	22.437	0.005	0.005	0.000	0.000	0.000	0.000
76	A	183	VAL	0	-0.086	0.087	20.368	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	184	MET	0	0.143	-0.058	19.733	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	184	MET	0	-0.135	0.049	18.650	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	185	ASP	0	0.093	-0.093	20.435	0.020	0.020	0.000	0.000	0.000	0.000
80	A	185	ASP	-1	-0.910	-0.834	20.974	-0.192	-0.192	0.000	0.000	0.000	0.000
81	A	186	SER	0	0.056	-0.076	22.340	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	186	SER	0	-0.045	0.069	26.297	0.006	0.006	0.000	0.000	0.000	0.000
83	A	187	GLU	0	0.083	-0.085	25.221	0.004	0.004	0.000	0.000	0.000	0.000
84	A	187	GLU	-1	-0.916	-0.812	25.141	-0.091	-0.091	0.000	0.000	0.000	0.000
85	A	188	ALA	0	0.115	-0.095	20.868	0.027	0.027	0.000	0.000	0.000	0.000
86	A	188	ALA	0	-0.077	0.094	19.982	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	189	ALA	0	0.073	-0.106	21.631	0.008	0.008	0.000	0.000	0.000	0.000
88	A	189	ALA	0	-0.084	0.097	22.317	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	190	ASN	0	0.020	-0.114	22.543	0.004	0.004	0.000	0.000	0.000	0.000
90	A	190	ASN	0	-0.113	0.056	26.515	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	191	GLN	0	0.122	-0.081	23.825	0.010	0.010	0.000	0.000	0.000	0.000
92	A	191	GLN	0	-0.118	0.079	22.938	0.011	0.011	0.000	0.000	0.000	0.000
93	A	192	ARG	0	0.055	-0.099	20.368	0.029	0.029	0.000	0.000	0.000	0.000
94	A	192	ARG	1	0.716	0.945	14.364	0.298	0.298	0.000	0.000	0.000	0.000
95	A	193	LEU	0	0.121	-0.100	21.321	0.013	0.013	0.000	0.000	0.000	0.000
96	A	193	LEU	0	-0.108	0.119	24.329	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	194	GLU	0	0.061	-0.112	24.039	0.006	0.006	0.000	0.000	0.000	0.000
98	A	194	GLU	-1	-0.938	-0.801	25.992	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	195	ALA	0	0.117	-0.087	22.010	0.014	0.014	0.000	0.000	0.000	0.000
100	A	195	ALA	0	-0.113	0.090	21.411	0.002	0.002	0.000	0.000	0.000	0.000
101	A	196	GLY	0	-0.030	-0.145	22.451	0.017	0.017	0.000	0.000	0.000	0.000
102	A	197	LYS	0	0.067	0.020	23.032	0.005	0.005	0.000	0.000	0.000	0.000
103	A	197	LYS	1	0.764	1.006	27.117	0.052	0.052	0.000	0.000	0.000	0.000
104	A	198	SER	0	0.134	-0.035	26.478	0.003	0.003	0.000	0.000	0.000	0.000
105	A	198	SER	0	-0.048	0.073	25.660	0.007	0.007	0.000	0.000	0.000	0.000
106	A	199	ALA	0	0.073	-0.072	23.101	0.011	0.011	0.000	0.000	0.000	0.000
107	A	199	ALA	0	-0.091	0.066	22.562	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	200	VAL	0	0.066	-0.117	24.530	0.014	0.014	0.000	0.000	0.000	0.000
109	A	200	VAL	0	-0.095	0.109	24.750	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	201	GLU	0	0.021	-0.125	26.674	0.002	0.002	0.000	0.000	0.000	0.000
111	A	201	GLU	-1	-1.033	-0.882	29.648	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	202	ASN	0	0.006	-0.090	28.361	0.000	0.000	0.000	0.000	0.000	0.000
113	A	202	ASN	0	-0.178	0.028	27.707	0.006	0.006	0.000	0.000	0.000	0.000
114	A	203	GLY	0	0.025	-0.088	27.425	0.011	0.011	0.000	0.000	0.000	0.000
115	A	204	THR	0	-0.014	-0.030	24.509	0.006	0.006	0.000	0.000	0.000	0.000
116	A	204	THR	0	-0.045	0.087	23.784	0.007	0.007	0.000	0.000	0.000	0.000
117	A	205	ALA	0	0.166	-0.050	19.892	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	205	ALA	0	-0.113	0.073	18.866	0.006	0.006	0.000	0.000	0.000	0.000
119	A	206	THR	0	-0.078	-0.129	19.346	0.025	0.025	0.000	0.000	0.000	0.000
120	A	206	THR	0	0.004	0.103	20.845	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	207	ARG	0	0.070	-0.111	17.263	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	207	ARG	1	0.816	1.019	13.229	-0.381	-0.381	0.000	0.000	0.000	0.000
123	A	208	SER	0	0.008	-0.027	16.855	0.007	0.007	0.000	0.000	0.000	0.000
124	A	208	SER	0	0.037	0.088	18.776	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	209	GLU	0	0.079	-0.112	15.889	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	209	GLU	-1	-0.897	-0.786	14.850	0.246	0.246	0.000	0.000	0.000	0.000
127	A	210	ASP	0	0.041	-0.069	15.924	0.017	0.017	0.000	0.000	0.000	0.000
128	A	210	ASP	-1	-0.809	-0.756	16.136	-0.229	-0.229	0.000	0.000	0.000	0.000
129	A	211	ALA	0	0.132	-0.105	15.604	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	211	ALA	0	-0.095	0.111	17.644	0.007	0.007	0.000	0.000	0.000	0.000
131	A	212	VAL	0	0.061	-0.122	15.806	0.032	0.032	0.000	0.000	0.000	0.000
132	A	212	VAL	0	-0.046	0.142	16.273	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	213	GLY	0	-0.001	-0.094	15.500	-0.074	-0.074	0.000	0.000	0.000	0.000
134	A	214	GLY	0	-0.030	-0.037	15.818	0.049	0.049	0.000	0.000	0.000	0.000
135	A	215	ARG	0	0.081	0.029	12.417	0.068	0.068	0.000	0.000	0.000	0.000
136	A	215	ARG	1	0.731	0.971	8.135	1.355	1.355	0.000	0.000	0.000	0.000
137	A	216	HIS	0	0.101	-0.087	11.772	0.027	0.027	0.000	0.000	0.000	0.000
138	A	216	HIS	0	-0.067	0.098	12.206	0.050	0.050	0.000	0.000	0.000	0.000
139	A	217	TYR	0	0.060	-0.120	10.811	-0.111	-0.111	0.000	0.000	0.000	0.000
140	A	217	TYR	0	-0.075	0.105	10.311	-0.098	-0.098	0.000	0.000	0.000	0.000
141	A	218	HIS	0	0.174	-0.059	11.169	0.036	0.036	0.000	0.000	0.000	0.000
142	A	218	HIS	0	-0.183	0.057	11.011	0.097	0.097	0.000	0.000	0.000	0.000
143	A	219	ASN	0	0.053	-0.098	11.592	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	219	ASN	0	-0.097	0.063	14.426	-0.086	-0.086	0.000	0.000	0.000	0.000
145	A	220	GLN	0	0.094	-0.067	14.033	0.066	0.066	0.000	0.000	0.000	0.000
146	A	220	GLN	0	-0.071	0.070	12.145	0.111	0.111	0.000	0.000	0.000	0.000
147	A	221	TYR	0	0.048	-0.092	15.375	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	221	TYR	0	-0.081	0.097	18.410	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	222	ILE	0	0.123	-0.097	18.444	0.036	0.036	0.000	0.000	0.000	0.000
150	A	222	ILE	0	-0.159	0.062	15.215	0.006	0.006	0.000	0.000	0.000	0.000
151	A	223	PRO	0	0.104	-0.049	19.580	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	224	VAL	0	0.071	-0.001	22.702	0.015	0.015	0.000	0.000	0.000	0.000
153	A	224	VAL	0	-0.124	0.078	21.434	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	225	ASP	0	0.096	-0.060	23.791	0.002	0.002	0.000	0.000	0.000	0.000
155	A	225	ASP	-1	-1.015	-0.857	27.258	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	226	SER	0	0.109	-0.040	26.439	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	226	SER	0	-0.031	0.038	26.703	0.001	0.001	0.000	0.000	0.000	0.000
158	A	227	HIS	0	0.144	-0.008	27.975	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	227	HIS	0	-0.113	0.044	30.858	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	228	ARG	0	0.132	-0.047	31.790	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	228	ARG	1	0.723	0.953	29.431	0.033	0.033	0.000	0.000	0.000	0.000
162	A	229	LYS	0	0.050	-0.072	28.831	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	229	LYS	1	0.845	1.041	25.218	0.101	0.101	0.000	0.000	0.000	0.000
164	A	230	SER	0	0.109	-0.089	28.445	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	230	SER	0	-0.001	0.103	30.368	0.003	0.003	0.000	0.000	0.000	0.000
166	A	231	ASP	0	0.046	-0.124	28.248	0.005	0.005	0.000	0.000	0.000	0.000
167	A	231	ASP	-1	-0.945	-0.824	29.414	-0.086	-0.086	0.000	0.000	0.000	0.000
168	A	232	THR	0	-0.001	-0.084	25.237	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	232	THR	0	-0.080	0.035	24.413	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	233	PHE	0	0.138	-0.075	21.921	0.019	0.019	0.000	0.000	0.000	0.000
171	A	233	PHE	0	-0.039	0.119	19.843	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	234	GLN	0	0.070	-0.077	17.543	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	234	GLN	0	-0.085	0.073	16.714	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	235	LEU	0	0.146	-0.081	16.416	0.059	0.059	0.000	0.000	0.000	0.000
175	A	235	LEU	0	-0.152	0.107	15.110	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	236	VAL	0	0.097	-0.105	12.266	-0.105	-0.105	0.000	0.000	0.000	0.000
177	A	236	VAL	0	-0.117	0.086	10.261	0.012	0.012	0.000	0.000	0.000	0.000
178	A	237	SER	0	0.103	-0.067	11.177	0.144	0.144	0.000	0.000	0.000	0.000
179	A	237	SER	0	-0.101	0.045	11.959	-0.061	-0.061	0.000	0.000	0.000	0.000
180	A	238	ARG	0	0.121	-0.070	7.476	-0.472	-0.472	0.000	0.000	0.000	0.000
181	A	238	ARG	1	0.742	1.012	6.050	-0.586	-0.586	0.000	0.000	0.000	0.000
182	A	239	ASP	0	0.133	-0.084	6.793	0.393	0.393	0.000	0.000	0.000	0.000
183	A	239	ASP	-1	-0.844	-0.746	6.161	-1.374	-1.374	0.000	0.000	0.000	0.000
184	A	240	ILE	0	0.005	-0.115	6.325	-0.103	-0.103	0.000	0.000	0.000	0.000
185	A	240	ILE	0	-0.114	0.093	8.211	0.065	0.065	0.000	0.000	0.000	0.000
186	A	241	THR	0	-0.069	-0.180	8.346	0.170	0.170	0.000	0.000	0.000	0.000
187	A	241	THR	0	0.021	0.037	9.235	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:142:SER)