FMO DATABASE

FMODB ID: 3JJYL

Calculation Name: 2IQI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IQI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PCT0

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	178
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1736916.754994
FMO2-HF: Nuclear repulsion	1671013.676934
FMO2-HF: Total energy	-65903.078059
FMO2-MP2: Total energy	-66099.681981

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:32:ALA)

Summations of interaction energy for fragment #1(A:32: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.
-4.654	-0.814	3.233	-3.181	-3.891	-0.02

Interaction energy analysis for fragmet #1(A:32:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / 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].
3	A	34	ILE	0	-0.023	-0.004	3.218	-0.166	1.729	0.036	-0.844	-1.087	0.004
4	A	35	TYR	0	0.002	-0.019	5.899	0.325	0.325	0.000	0.000	0.000	0.000
5	A	36	ALA	0	0.010	-0.024	8.980	0.118	0.118	0.000	0.000	0.000	0.000
6	A	37	PRO	0	-0.017	-0.001	12.225	0.045	0.045	0.000	0.000	0.000	0.000
7	A	38	THR	0	-0.031	-0.012	15.316	0.024	0.024	0.000	0.000	0.000	0.000
8	A	39	VAL	0	-0.026	-0.010	18.485	0.037	0.037	0.000	0.000	0.000	0.000
9	A	40	ARG	1	0.903	0.951	20.877	0.276	0.276	0.000	0.000	0.000	0.000
10	A	41	VAL	0	0.008	0.004	24.600	0.004	0.004	0.000	0.000	0.000	0.000
11	A	42	THR	0	-0.006	-0.004	27.579	0.001	0.001	0.000	0.000	0.000	0.000
12	A	43	PRO	0	0.021	0.018	30.965	0.007	0.007	0.000	0.000	0.000	0.000
13	A	44	ASN	0	0.008	0.013	33.741	0.007	0.007	0.000	0.000	0.000	0.000
14	A	45	PRO	0	0.023	-0.009	36.067	0.004	0.004	0.000	0.000	0.000	0.000
15	A	46	ALA	0	0.009	0.006	39.650	0.003	0.003	0.000	0.000	0.000	0.000
16	A	47	TRP	0	0.002	0.022	31.338	0.003	0.003	0.000	0.000	0.000	0.000
17	A	48	PRO	0	0.021	0.027	39.074	0.000	0.000	0.000	0.000	0.000	0.000
18	A	49	GLN	0	-0.047	-0.029	39.726	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	50	VAL	0	-0.040	-0.018	39.107	0.005	0.005	0.000	0.000	0.000	0.000
20	A	51	SER	0	0.006	-0.011	41.462	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	52	TRP	0	-0.035	-0.002	36.829	0.000	0.000	0.000	0.000	0.000	0.000
22	A	53	GLN	0	-0.004	-0.015	38.409	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	54	LEU	0	-0.023	-0.005	32.735	0.005	0.005	0.000	0.000	0.000	0.000
24	A	55	LEU	0	-0.009	0.004	31.221	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	56	VAL	0	-0.005	-0.007	27.099	0.003	0.003	0.000	0.000	0.000	0.000
26	A	57	ALA	0	-0.039	-0.029	28.334	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	58	LYS	1	0.849	0.916	19.834	0.134	0.134	0.000	0.000	0.000	0.000
28	A	59	PRO	0	-0.054	-0.014	21.929	0.014	0.014	0.000	0.000	0.000	0.000
29	A	60	SER	0	-0.041	-0.034	22.522	0.001	0.001	0.000	0.000	0.000	0.000
30	A	61	ALA	0	0.046	0.010	19.594	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	62	ALA	0	0.033	0.027	20.139	0.014	0.014	0.000	0.000	0.000	0.000
32	A	63	ARG	1	0.994	0.970	17.290	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	64	ILE	0	-0.014	0.012	14.348	0.012	0.012	0.000	0.000	0.000	0.000
34	A	65	ILE	0	-0.002	0.013	13.912	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	66	ASP	-1	-0.891	-0.913	14.981	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	67	SER	0	-0.043	-0.027	11.712	0.042	0.042	0.000	0.000	0.000	0.000
37	A	68	PRO	0	0.028	0.017	8.024	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	69	ARG	1	0.966	0.980	7.297	-0.628	-0.628	0.000	0.000	0.000	0.000
39	A	70	ILE	0	0.012	0.026	7.041	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	71	ASN	0	-0.016	-0.022	9.412	0.140	0.140	0.000	0.000	0.000	0.000
41	A	72	VAL	0	0.001	0.002	12.362	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	73	ARG	1	0.811	0.897	14.524	0.024	0.024	0.000	0.000	0.000	0.000
43	A	74	PRO	0	-0.007	0.005	16.583	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	75	THR	0	-0.003	-0.023	18.865	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	76	PRO	0	0.046	0.000	22.008	0.001	0.001	0.000	0.000	0.000	0.000
46	A	77	GLY	0	-0.010	0.005	23.988	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	78	GLU	-1	-0.866	-0.894	19.279	0.168	0.168	0.000	0.000	0.000	0.000
48	A	79	LEU	0	-0.039	-0.036	16.497	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	80	GLN	0	-0.050	-0.024	13.503	0.074	0.074	0.000	0.000	0.000	0.000
50	A	81	VAL	0	-0.023	-0.024	8.894	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	82	TYR	0	0.018	-0.010	7.724	0.093	0.093	0.000	0.000	0.000	0.000
52	A	83	HIS	0	0.015	0.004	6.046	0.184	0.184	0.000	0.000	0.000	0.000
53	A	84	GLY	0	0.005	0.006	2.892	-0.473	-0.133	0.319	-0.216	-0.442	0.001
54	A	85	ALA	0	-0.034	-0.014	2.488	-4.574	-3.108	2.873	-2.211	-2.129	-0.025
55	A	86	GLY	0	0.007	0.001	3.472	0.749	0.917	0.006	0.092	-0.265	0.000
56	A	87	TRP	0	-0.027	-0.002	5.105	-0.361	-0.390	-0.001	-0.002	0.032	0.000
57	A	88	ALA	0	0.006	-0.010	8.294	0.009	0.009	0.000	0.000	0.000	0.000
58	A	89	GLN	0	-0.049	-0.021	10.067	0.077	0.077	0.000	0.000	0.000	0.000
59	A	90	PRO	0	0.029	0.003	11.893	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	91	ALA	0	0.054	0.029	13.490	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	92	THR	0	-0.013	-0.033	14.998	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	93	ASP	-1	-0.812	-0.901	16.229	-0.176	-0.176	0.000	0.000	0.000	0.000
63	A	94	MET	0	-0.019	0.004	13.004	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	95	LEU	0	0.003	0.025	17.065	0.003	0.003	0.000	0.000	0.000	0.000
65	A	96	GLU	-1	-0.856	-0.953	20.274	-0.132	-0.132	0.000	0.000	0.000	0.000
66	A	97	ASP	-1	-0.774	-0.886	19.572	-0.265	-0.265	0.000	0.000	0.000	0.000
67	A	98	SER	0	-0.046	-0.027	19.628	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	99	VAL	0	-0.016	-0.020	22.164	0.012	0.012	0.000	0.000	0.000	0.000
69	A	100	VAL	0	-0.023	-0.006	25.037	0.010	0.010	0.000	0.000	0.000	0.000
70	A	101	ARG	1	0.904	0.948	19.546	0.293	0.293	0.000	0.000	0.000	0.000
71	A	102	ALA	0	-0.013	0.005	25.978	0.006	0.006	0.000	0.000	0.000	0.000
72	A	103	PHE	0	-0.019	-0.015	27.652	0.013	0.013	0.000	0.000	0.000	0.000
73	A	104	GLU	-1	-0.828	-0.887	26.844	-0.171	-0.171	0.000	0.000	0.000	0.000
74	A	105	ASP	-1	-0.871	-0.944	27.410	-0.205	-0.205	0.000	0.000	0.000	0.000
75	A	106	SER	0	-0.093	-0.055	30.580	0.009	0.009	0.000	0.000	0.000	0.000
76	A	107	GLY	0	0.021	0.007	33.131	0.005	0.005	0.000	0.000	0.000	0.000
77	A	108	LYS	1	0.780	0.884	35.794	0.102	0.102	0.000	0.000	0.000	0.000
78	A	109	ILE	0	0.042	0.014	34.494	0.007	0.007	0.000	0.000	0.000	0.000
79	A	110	ALA	0	0.008	0.014	36.046	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	111	ALA	0	-0.023	-0.011	36.485	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	112	VAL	0	0.025	0.012	30.745	0.004	0.004	0.000	0.000	0.000	0.000
82	A	113	ALA	0	0.015	0.016	31.132	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	114	ARG	1	0.855	0.915	23.596	0.185	0.185	0.000	0.000	0.000	0.000
84	A	115	ILE	0	0.018	-0.010	27.394	0.006	0.006	0.000	0.000	0.000	0.000
85	A	116	GLY	0	-0.040	-0.013	27.492	0.007	0.007	0.000	0.000	0.000	0.000
86	A	117	ALA	0	-0.034	-0.018	28.467	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	118	GLY	0	0.029	0.016	30.399	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	119	ILE	0	-0.034	-0.014	33.675	0.003	0.003	0.000	0.000	0.000	0.000
89	A	120	ARG	1	0.844	0.900	37.311	0.059	0.059	0.000	0.000	0.000	0.000
90	A	121	SER	0	-0.019	-0.005	36.535	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	122	ASP	-1	-0.783	-0.859	38.676	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	123	TYR	0	-0.078	-0.042	37.453	0.003	0.003	0.000	0.000	0.000	0.000
93	A	124	LYS	1	0.993	0.994	32.593	0.045	0.045	0.000	0.000	0.000	0.000
94	A	125	LEU	0	0.007	0.017	29.284	0.005	0.005	0.000	0.000	0.000	0.000
95	A	126	ALA	0	-0.011	-0.012	29.206	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	127	ILE	0	0.007	-0.013	25.236	0.002	0.002	0.000	0.000	0.000	0.000
97	A	128	ASP	-1	-0.866	-0.883	25.302	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	129	VAL	0	0.005	-0.016	19.765	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	130	ARG	1	0.881	0.931	21.880	0.046	0.046	0.000	0.000	0.000	0.000
100	A	131	ARG	1	0.780	0.854	19.898	0.055	0.055	0.000	0.000	0.000	0.000
101	A	132	PHE	0	0.050	0.011	13.812	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	133	GLU	-1	-0.795	-0.863	14.981	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	134	SER	0	0.036	0.018	14.090	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	135	ASP	-1	-0.817	-0.910	15.922	0.003	0.003	0.000	0.000	0.000	0.000
105	A	136	TYR	0	0.042	0.009	15.433	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	137	ALA	0	-0.025	-0.003	20.745	0.000	0.000	0.000	0.000	0.000	0.000
107	A	138	GLY	0	-0.028	-0.005	24.187	0.000	0.000	0.000	0.000	0.000	0.000
108	A	139	GLN	0	-0.019	-0.010	24.078	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	140	SER	0	-0.021	-0.016	23.267	0.009	0.009	0.000	0.000	0.000	0.000
110	A	141	LEU	0	-0.036	-0.009	19.783	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	142	PRO	0	-0.011	0.017	16.478	0.007	0.007	0.000	0.000	0.000	0.000
112	A	143	ALA	0	0.017	0.002	19.549	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	144	ALA	0	-0.016	0.018	16.566	0.015	0.015	0.000	0.000	0.000	0.000
114	A	145	THR	0	-0.039	-0.037	17.894	0.005	0.005	0.000	0.000	0.000	0.000
115	A	146	ILE	0	-0.008	0.001	18.434	0.000	0.000	0.000	0.000	0.000	0.000
116	A	147	GLU	-1	-0.854	-0.904	20.887	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	148	LEU	0	0.015	0.013	23.019	0.005	0.005	0.000	0.000	0.000	0.000
118	A	149	ASN	0	-0.042	-0.033	25.489	0.005	0.005	0.000	0.000	0.000	0.000
119	A	150	ALA	0	0.048	0.048	28.777	0.000	0.000	0.000	0.000	0.000	0.000
120	A	151	LYS	1	0.895	0.936	30.263	0.047	0.047	0.000	0.000	0.000	0.000
121	A	152	LEU	0	0.040	0.036	33.082	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	153	LEU	0	-0.011	-0.009	35.149	0.005	0.005	0.000	0.000	0.000	0.000
123	A	154	HIS	0	0.053	0.035	37.834	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	155	SER	0	-0.052	-0.063	39.016	0.002	0.002	0.000	0.000	0.000	0.000
125	A	156	SER	0	-0.049	-0.026	40.496	0.002	0.002	0.000	0.000	0.000	0.000
126	A	157	ASP	-1	-0.802	-0.916	43.732	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	158	GLN	0	-0.107	-0.046	39.192	0.001	0.001	0.000	0.000	0.000	0.000
128	A	159	ARG	1	0.823	0.898	40.384	0.040	0.040	0.000	0.000	0.000	0.000
129	A	160	VAL	0	-0.017	-0.024	37.893	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	161	VAL	0	-0.028	0.009	39.288	0.002	0.002	0.000	0.000	0.000	0.000
131	A	162	ALA	0	0.012	0.001	38.130	0.001	0.001	0.000	0.000	0.000	0.000
132	A	163	SER	0	-0.055	-0.048	33.481	0.000	0.000	0.000	0.000	0.000	0.000
133	A	164	ARG	1	0.946	0.988	32.340	0.072	0.072	0.000	0.000	0.000	0.000
134	A	165	THR	0	-0.021	-0.005	29.348	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	166	PHE	0	-0.006	0.000	27.346	0.001	0.001	0.000	0.000	0.000	0.000
136	A	167	THR	0	-0.004	-0.024	25.868	0.005	0.005	0.000	0.000	0.000	0.000
137	A	168	VAL	0	-0.011	0.022	23.279	0.002	0.002	0.000	0.000	0.000	0.000
138	A	169	ALA	0	0.035	0.017	22.228	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	170	ARG	1	0.837	0.910	20.715	0.184	0.184	0.000	0.000	0.000	0.000
140	A	171	PRO	0	0.007	0.005	20.549	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	172	SER	0	0.005	-0.020	16.910	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	173	SER	0	-0.020	-0.018	19.165	0.019	0.019	0.000	0.000	0.000	0.000
143	A	174	SER	0	-0.014	-0.048	15.968	0.010	0.010	0.000	0.000	0.000	0.000
144	A	175	THR	0	0.068	0.032	15.393	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	176	ASP	-1	-0.896	-0.889	12.186	-0.238	-0.238	0.000	0.000	0.000	0.000
146	A	177	THR	0	0.019	-0.001	7.473	-0.111	-0.111	0.000	0.000	0.000	0.000
147	A	178	ALA	0	0.027	0.024	10.360	-0.055	-0.055	0.000	0.000	0.000	0.000
148	A	179	ALA	0	0.008	0.019	11.897	0.026	0.026	0.000	0.000	0.000	0.000
149	A	180	VAL	0	0.038	0.012	12.359	0.023	0.023	0.000	0.000	0.000	0.000
150	A	181	ALA	0	-0.003	-0.007	10.891	0.031	0.031	0.000	0.000	0.000	0.000
151	A	182	ALA	0	0.043	0.021	12.983	0.034	0.034	0.000	0.000	0.000	0.000
152	A	183	ALA	0	-0.020	0.004	16.432	0.047	0.047	0.000	0.000	0.000	0.000
153	A	184	PHE	0	0.028	-0.017	13.276	0.031	0.031	0.000	0.000	0.000	0.000
154	A	185	GLU	-1	-0.871	-0.911	16.493	-0.451	-0.451	0.000	0.000	0.000	0.000
155	A	186	GLN	0	0.010	0.019	17.912	0.064	0.064	0.000	0.000	0.000	0.000
156	A	187	ALA	0	0.006	0.004	19.210	0.025	0.025	0.000	0.000	0.000	0.000
157	A	188	LEU	0	0.024	0.005	16.156	0.026	0.026	0.000	0.000	0.000	0.000
158	A	189	THR	0	0.019	0.014	20.552	0.022	0.022	0.000	0.000	0.000	0.000
159	A	190	GLN	0	-0.034	-0.005	23.229	0.010	0.010	0.000	0.000	0.000	0.000
160	A	191	VAL	0	0.028	0.008	22.645	0.014	0.014	0.000	0.000	0.000	0.000
161	A	192	THR	0	-0.008	-0.017	23.033	0.014	0.014	0.000	0.000	0.000	0.000
162	A	193	THR	0	-0.031	-0.030	25.713	0.011	0.011	0.000	0.000	0.000	0.000
163	A	194	GLU	-1	-0.893	-0.946	28.554	-0.104	-0.104	0.000	0.000	0.000	0.000
164	A	195	LEU	0	-0.008	-0.006	25.780	0.011	0.011	0.000	0.000	0.000	0.000
165	A	196	VAL	0	0.031	0.030	28.678	0.010	0.010	0.000	0.000	0.000	0.000
166	A	197	GLY	0	0.027	0.006	31.224	0.008	0.008	0.000	0.000	0.000	0.000
167	A	198	TRP	0	-0.019	-0.022	32.631	0.006	0.006	0.000	0.000	0.000	0.000
168	A	199	THR	0	-0.001	-0.009	32.150	0.008	0.008	0.000	0.000	0.000	0.000
169	A	200	LEU	0	-0.005	0.002	34.803	0.006	0.006	0.000	0.000	0.000	0.000
170	A	201	ILE	0	-0.018	-0.017	37.088	0.005	0.005	0.000	0.000	0.000	0.000
171	A	202	THR	0	-0.024	-0.028	37.503	0.005	0.005	0.000	0.000	0.000	0.000
172	A	203	GLY	0	0.034	0.013	38.645	0.004	0.004	0.000	0.000	0.000	0.000
173	A	204	GLN	0	-0.030	-0.015	39.965	0.001	0.001	0.000	0.000	0.000	0.000
174	A	205	GLN	0	-0.029	-0.024	42.644	0.003	0.003	0.000	0.000	0.000	0.000
175	A	206	ASP	-1	-0.725	-0.808	42.741	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	207	SER	0	-0.013	-0.001	43.696	0.002	0.002	0.000	0.000	0.000	0.000
177	A	208	GLN	0	-0.040	0.002	45.553	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	209	THR	0	-0.070	-0.029	47.609	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ALA)