FMO DATABASE

FMODB ID: 9MRZ2

Calculation Name: 2HIQ-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2HIQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACX3

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	182
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-668508.331072
FMO2-HF: Nuclear repulsion	631364.275192
FMO2-HF: Total energy	-37144.05588
FMO2-MP2: Total energy	-37254.240759

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:9:ALA)

Summations of interaction energy for fragment #1(A:9:ALA)

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.
-1.68	1.835	1.151	-1.29	-3.373	-0.011

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.142 / q_NPA : 0.037

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	10	THR	0	-0.069	0.067	4.253	0.275	0.646	0.001	-0.154	-0.218	0.000
5	A	11	LEU	0	0.165	-0.055	3.871	-0.815	0.694	-0.009	-0.862	-0.637	0.003
6	A	11	LEU	0	-0.116	0.086	6.531	0.078	0.078	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.078	-0.112	6.836	0.332	0.332	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.116	0.100	9.550	0.028	0.028	0.000	0.000	0.000	0.000
9	A	13	GLN	0	0.061	-0.091	10.152	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.099	0.071	12.694	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.061	-0.137	13.409	0.038	0.038	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.047	0.117	14.661	0.012	0.012	0.000	0.000	0.000	0.000
13	A	15	HIS	0	0.048	-0.056	16.910	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.059	0.077	19.788	0.014	0.014	0.000	0.000	0.000	0.000
15	A	16	PHE	0	0.064	-0.103	20.409	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.029	0.103	20.261	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.184	-0.066	23.820	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.089	0.105	28.604	0.004	0.004	0.000	0.000	0.000	0.000
19	A	18	PHE	0	0.055	-0.125	27.028	0.005	0.005	0.000	0.000	0.000	0.000
20	A	18	PHE	0	-0.082	0.092	26.227	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	19	ASN	0	0.035	-0.071	28.339	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	19	ASN	0	-0.123	0.053	32.536	0.002	0.002	0.000	0.000	0.000	0.000
23	A	20	GLY	0	0.045	-0.074	30.128	0.011	0.011	0.000	0.000	0.000	0.000
24	A	21	PRO	0	-0.046	-0.030	29.433	0.003	0.003	0.000	0.000	0.000	0.000
25	A	22	PHE	0	0.059	-0.008	28.049	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	22	PHE	0	-0.065	0.113	27.350	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	23	GLY	0	0.062	-0.095	27.523	0.017	0.017	0.000	0.000	0.000	0.000
28	A	24	ASP	0	0.044	-0.033	27.592	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	24	ASP	-1	-0.936	-0.837	30.233	-0.178	-0.178	0.000	0.000	0.000	0.000
30	A	25	ALA	0	0.125	-0.073	29.415	0.001	0.001	0.000	0.000	0.000	0.000
31	A	25	ALA	0	-0.089	0.099	31.729	0.002	0.002	0.000	0.000	0.000	0.000
32	A	26	MET	0	0.046	-0.126	26.560	0.013	0.013	0.000	0.000	0.000	0.000
33	A	26	MET	0	-0.091	0.109	24.286	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	27	ALA	0	0.078	-0.109	24.937	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	27	ALA	0	-0.101	0.104	25.597	0.000	0.000	0.000	0.000	0.000	0.000
36	A	28	GLU	0	0.042	-0.129	25.980	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	28	GLU	-1	-1.042	-0.863	30.419	-0.133	-0.133	0.000	0.000	0.000	0.000
38	A	29	GLN	0	0.079	-0.108	28.480	0.005	0.005	0.000	0.000	0.000	0.000
39	A	29	GLN	0	-0.128	0.080	28.753	0.007	0.007	0.000	0.000	0.000	0.000
40	A	30	LEU	0	0.001	-0.120	24.335	0.016	0.016	0.000	0.000	0.000	0.000
41	A	30	LEU	0	-0.042	0.109	23.382	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	31	LYS	0	0.095	-0.072	23.326	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	31	LYS	1	0.762	1.007	24.973	0.154	0.154	0.000	0.000	0.000	0.000
44	A	32	PRO	0	0.046	-0.114	23.296	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	33	LEU	0	0.142	0.029	22.565	0.009	0.009	0.000	0.000	0.000	0.000
46	A	33	LEU	0	-0.108	0.103	20.910	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	34	ALA	0	0.123	-0.085	19.052	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	34	ALA	0	-0.072	0.095	19.493	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	35	GLU	0	0.049	-0.129	18.592	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	35	GLU	-1	-0.919	-0.782	22.074	-0.153	-0.153	0.000	0.000	0.000	0.000
51	A	36	SER	0	0.002	-0.091	20.005	0.015	0.015	0.000	0.000	0.000	0.000
52	A	36	SER	0	-0.081	0.034	20.844	0.003	0.003	0.000	0.000	0.000	0.000
53	A	37	ILE	0	0.102	-0.079	16.604	0.036	0.036	0.000	0.000	0.000	0.000
54	A	37	ILE	0	-0.123	0.074	14.599	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	38	ASN	0	0.037	-0.082	15.156	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	38	ASN	0	-0.109	0.055	16.029	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	39	GLN	0	0.076	-0.098	16.103	0.027	0.027	0.000	0.000	0.000	0.000
58	A	39	GLN	0	-0.079	0.088	18.670	0.030	0.030	0.000	0.000	0.000	0.000
59	A	40	GLU	0	0.026	-0.115	14.222	0.076	0.076	0.000	0.000	0.000	0.000
60	A	40	GLU	-1	-0.850	-0.753	13.624	-0.283	-0.283	0.000	0.000	0.000	0.000
61	A	41	PRO	0	-0.017	-0.112	12.505	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	42	GLY	0	0.041	-0.002	8.458	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	43	PHE	0	0.124	0.006	7.201	-0.179	-0.179	0.000	0.000	0.000	0.000
64	A	43	PHE	0	-0.094	0.104	10.447	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	44	LEU	0	-0.012	-0.108	6.766	0.374	0.374	0.000	0.000	0.000	0.000
66	A	44	LEU	0	-0.110	0.086	4.108	-0.125	-0.071	0.001	-0.003	-0.052	0.000
67	A	45	TRP	0	0.110	-0.085	8.231	0.175	0.175	0.000	0.000	0.000	0.000
68	A	45	TRP	0	-0.080	0.092	7.561	-0.089	-0.089	0.000	0.000	0.000	0.000
69	A	46	LYS	0	0.093	-0.107	9.922	-0.246	-0.246	0.000	0.000	0.000	0.000
70	A	46	LYS	1	0.762	1.039	12.539	0.577	0.577	0.000	0.000	0.000	0.000
71	A	47	VAL	0	0.045	-0.113	12.524	0.124	0.124	0.000	0.000	0.000	0.000
72	A	47	VAL	0	-0.072	0.125	12.929	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	48	TRP	0	0.092	-0.118	14.908	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	48	TRP	0	-0.007	0.117	18.750	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	49	THR	0	0.005	-0.063	18.096	0.006	0.006	0.000	0.000	0.000	0.000
76	A	49	THR	0	-0.050	0.048	17.448	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	50	GLU	0	0.106	-0.113	20.102	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	50	GLU	-1	-0.840	-0.771	23.795	-0.265	-0.265	0.000	0.000	0.000	0.000
79	A	51	SER	0	0.047	-0.092	23.836	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	51	SER	0	-0.127	0.046	25.416	0.007	0.007	0.000	0.000	0.000	0.000
81	A	52	GLU	0	0.146	-0.098	26.697	0.000	0.000	0.000	0.000	0.000	0.000
82	A	52	GLU	-1	-1.001	-0.849	30.238	-0.180	-0.180	0.000	0.000	0.000	0.000
83	A	53	LYS	0	0.100	-0.075	30.141	0.012	0.012	0.000	0.000	0.000	0.000
84	A	53	LYS	1	0.810	1.036	28.710	0.238	0.238	0.000	0.000	0.000	0.000
85	A	54	ASN	0	-0.006	-0.145	28.899	0.017	0.017	0.000	0.000	0.000	0.000
86	A	54	ASN	0	-0.147	0.055	27.464	0.012	0.012	0.000	0.000	0.000	0.000
87	A	55	HIS	0	0.099	-0.040	30.086	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	55	HIS	0	-0.078	0.100	31.271	0.002	0.002	0.000	0.000	0.000	0.000
89	A	56	GLU	0	0.082	-0.094	25.894	0.009	0.009	0.000	0.000	0.000	0.000
90	A	56	GLU	-1	-0.873	-0.779	24.552	-0.310	-0.310	0.000	0.000	0.000	0.000
91	A	57	ALA	0	0.067	-0.117	23.257	0.003	0.003	0.000	0.000	0.000	0.000
92	A	57	ALA	0	-0.067	0.106	23.372	0.004	0.004	0.000	0.000	0.000	0.000
93	A	58	GLY	0	-0.026	-0.123	19.490	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	59	GLY	0	-0.009	-0.007	16.114	0.036	0.036	0.000	0.000	0.000	0.000
95	A	60	ILE	0	0.026	-0.020	12.654	0.004	0.004	0.000	0.000	0.000	0.000
96	A	60	ILE	0	-0.075	0.115	10.659	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	61	TYR	0	0.105	-0.114	10.120	0.088	0.088	0.000	0.000	0.000	0.000
98	A	61	TYR	0	-0.068	0.077	10.023	0.073	0.073	0.000	0.000	0.000	0.000
99	A	62	LEU	0	0.135	-0.065	6.002	-0.163	-0.163	0.000	0.000	0.000	0.000
100	A	62	LEU	0	-0.111	0.101	3.012	1.002	-0.016	0.036	1.194	-0.212	0.002
101	A	63	PHE	0	0.063	-0.111	5.169	0.486	0.544	-0.002	-0.005	-0.051	0.000
102	A	63	PHE	0	-0.091	0.108	5.916	0.147	0.147	0.000	0.000	0.000	0.000
103	A	64	THR	0	0.120	-0.055	2.986	-2.429	-1.996	0.241	-0.073	-0.601	-0.005
104	A	64	THR	0	-0.069	0.062	4.189	-0.237	-0.169	-0.001	-0.028	-0.038	0.000
105	A	65	ASP	0	-0.006	-0.089	2.737	1.772	3.090	0.870	-1.113	-1.075	-0.011
106	A	65	ASP	-1	-0.841	-0.797	5.170	0.489	0.489	0.000	0.000	0.000	0.000
107	A	66	GLU	0	0.170	-0.112	4.317	-0.609	-0.614	-0.001	-0.008	0.014	0.000
108	A	66	GLU	-1	-0.985	-0.822	7.157	-0.443	-0.443	0.000	0.000	0.000	0.000
109	A	67	LYS	0	0.131	-0.056	7.157	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	67	LYS	1	0.838	1.048	9.879	-0.164	-0.164	0.000	0.000	0.000	0.000
111	A	68	SER	0	-0.042	-0.133	8.386	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	68	SER	0	-0.075	0.032	7.422	0.007	0.007	0.000	0.000	0.000	0.000
113	A	69	ALA	0	0.155	-0.062	7.893	0.065	0.065	0.000	0.000	0.000	0.000
114	A	69	ALA	0	-0.073	0.105	7.318	-0.082	-0.082	0.000	0.000	0.000	0.000
115	A	70	LEU	0	0.030	-0.125	9.199	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	70	LEU	0	-0.078	0.112	11.054	0.014	0.014	0.000	0.000	0.000	0.000
117	A	71	ALA	0	0.139	-0.090	12.224	0.006	0.006	0.000	0.000	0.000	0.000
118	A	71	ALA	0	-0.097	0.099	12.825	0.019	0.019	0.000	0.000	0.000	0.000
119	A	72	TYR	0	0.032	-0.122	12.424	0.079	0.079	0.000	0.000	0.000	0.000
120	A	72	TYR	0	-0.081	0.097	12.116	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	73	LEU	0	0.095	-0.100	13.341	0.048	0.048	0.000	0.000	0.000	0.000
122	A	73	LEU	0	-0.086	0.109	13.644	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	74	GLU	0	0.098	-0.091	15.144	0.008	0.008	0.000	0.000	0.000	0.000
124	A	74	GLU	-1	-1.008	-0.849	17.459	-0.169	-0.169	0.000	0.000	0.000	0.000
125	A	75	LYS	0	0.143	-0.084	17.733	0.015	0.015	0.000	0.000	0.000	0.000
126	A	75	LYS	1	0.741	1.007	16.067	0.243	0.243	0.000	0.000	0.000	0.000
127	A	76	HIS	0	0.054	-0.112	17.744	0.040	0.040	0.000	0.000	0.000	0.000
128	A	76	HIS	0	-0.043	0.136	17.095	0.007	0.007	0.000	0.000	0.000	0.000
129	A	77	THR	0	0.059	-0.083	18.986	0.006	0.006	0.000	0.000	0.000	0.000
130	A	77	THR	0	-0.071	0.048	18.730	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	78	ALA	0	0.111	-0.079	20.963	0.010	0.010	0.000	0.000	0.000	0.000
132	A	78	ALA	0	-0.097	0.097	22.761	0.005	0.005	0.000	0.000	0.000	0.000
133	A	79	ARG	0	0.067	-0.084	22.279	0.022	0.022	0.000	0.000	0.000	0.000
134	A	79	ARG	1	0.720	0.978	17.616	0.286	0.286	0.000	0.000	0.000	0.000
135	A	80	LEU	0	0.032	-0.116	22.833	0.023	0.023	0.000	0.000	0.000	0.000
136	A	80	LEU	0	-0.097	0.106	20.894	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	81	LYS	0	0.178	-0.055	24.277	0.001	0.001	0.000	0.000	0.000	0.000
138	A	81	LYS	1	0.771	1.024	26.091	0.191	0.191	0.000	0.000	0.000	0.000
139	A	82	ASN	0	0.009	-0.087	27.247	0.011	0.011	0.000	0.000	0.000	0.000
140	A	82	ASN	0	-0.167	0.024	26.388	0.013	0.013	0.000	0.000	0.000	0.000
141	A	83	LEU	0	0.019	-0.108	27.834	0.016	0.016	0.000	0.000	0.000	0.000
142	A	83	LEU	0	-0.085	0.089	25.369	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	84	GLY	0	0.008	-0.107	29.043	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	85	VAL	0	0.065	-0.006	26.172	0.010	0.010	0.000	0.000	0.000	0.000
145	A	85	VAL	0	-0.107	0.113	24.340	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	86	GLU	0	0.092	-0.136	26.898	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	86	GLU	-1	-0.960	-0.822	30.017	-0.157	-0.157	0.000	0.000	0.000	0.000
148	A	87	GLU	0	0.047	-0.117	25.587	0.007	0.007	0.000	0.000	0.000	0.000
149	A	87	GLU	-1	-0.993	-0.857	25.973	-0.226	-0.226	0.000	0.000	0.000	0.000
150	A	88	VAL	0	0.044	-0.128	21.444	0.003	0.003	0.000	0.000	0.000	0.000
151	A	88	VAL	0	-0.076	0.102	19.555	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	89	VAL	0	0.115	-0.089	20.832	0.000	0.000	0.000	0.000	0.000	0.000
153	A	89	VAL	0	-0.123	0.102	20.021	0.002	0.002	0.000	0.000	0.000	0.000
154	A	90	ALA	0	0.104	-0.094	16.813	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	90	ALA	0	-0.039	0.108	15.947	0.002	0.002	0.000	0.000	0.000	0.000
156	A	91	LYS	0	-0.047	-0.117	14.443	0.083	0.083	0.000	0.000	0.000	0.000
157	A	91	LYS	1	0.872	1.035	14.198	0.588	0.588	0.000	0.000	0.000	0.000
158	A	92	VAL	0	0.064	-0.106	10.347	-0.085	-0.085	0.000	0.000	0.000	0.000
159	A	92	VAL	0	-0.027	0.123	8.937	0.005	0.005	0.000	0.000	0.000	0.000
160	A	93	PHE	0	0.036	-0.106	8.672	0.334	0.334	0.000	0.000	0.000	0.000
161	A	93	PHE	0	-0.072	0.075	9.296	0.142	0.142	0.000	0.000	0.000	0.000
162	A	94	ASP	0	0.144	-0.076	5.163	-0.861	-0.861	0.000	0.000	0.000	0.000
163	A	94	ASP	-1	-0.955	-0.812	4.887	-1.886	-1.886	0.000	0.000	0.000	0.000
164	A	95	VAL	0	0.051	-0.138	3.635	1.336	1.618	-0.001	-0.116	-0.164	0.000
165	A	95	VAL	0	-0.066	0.140	3.121	-0.312	-0.047	0.018	-0.067	-0.216	0.000
166	A	96	ASN	0	0.139	-0.041	4.096	0.457	0.595	-0.001	-0.048	-0.089	0.000
167	A	96	ASN	0	-0.117	0.058	8.327	0.141	0.141	0.000	0.000	0.000	0.000
168	A	97	GLU	0	0.148	-0.080	5.082	-0.355	-0.355	0.000	0.000	0.000	0.000
169	A	97	GLU	-1	-0.928	-0.798	4.207	-0.695	-0.653	-0.001	-0.007	-0.034	0.000
170	A	98	PRO	0	-0.025	-0.131	6.131	0.007	0.007	0.000	0.000	0.000	0.000
171	A	99	LEU	0	0.066	0.006	9.765	0.024	0.024	0.000	0.000	0.000	0.000
172	A	99	LEU	0	-0.055	0.095	10.683	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	100	SER	0	0.064	-0.076	8.469	0.137	0.137	0.000	0.000	0.000	0.000
174	A	100	SER	0	-0.063	0.058	7.791	-0.235	-0.235	0.000	0.000	0.000	0.000
175	A	101	GLN	0	0.049	-0.088	9.712	-0.098	-0.098	0.000	0.000	0.000	0.000
176	A	101	GLN	0	-0.142	0.047	8.408	0.044	0.044	0.000	0.000	0.000	0.000
177	A	102	ILE	0	0.081	-0.067	11.288	0.019	0.019	0.000	0.000	0.000	0.000
178	A	102	ILE	0	-0.124	0.066	13.846	0.011	0.011	0.000	0.000	0.000	0.000
179	A	103	ASN	0	0.001	-0.073	13.220	0.063	0.063	0.000	0.000	0.000	0.000
180	A	103	ASN	0	-0.152	0.017	13.384	0.022	0.022	0.000	0.000	0.000	0.000
181	A	104	GLN	0	-0.064	-0.134	12.474	0.008	0.008	0.000	0.000	0.000	0.000
182	A	104	GLN	0	0.029	0.007	8.498	-0.125	-0.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)