FMO DATABASE

FMODB ID: M385Z

Calculation Name: 2I88-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I88

Chain ID: A

ChEMBL ID:

UniProt ID: P02978

Base Structure: X-ray

Registration Date: 2023-03-13

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1904020.417675
FMO2-HF: Nuclear repulsion	1836340.479615
FMO2-HF: Total energy	-67679.938061
FMO2-MP2: Total energy	-67882.230215

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:345:ILE)

Summations of interaction energy for fragment #1(A:345:ILE)

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.
-8.162	-0.476	2.827	-3.392	-7.119	-0.021

Interaction energy analysis for fragmet #1(A:345:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.001

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	347	ASP	-1	-0.758	-0.891	2.811	-9.037	-4.817	0.218	-2.002	-2.436	-0.016
4	A	348	ALA	0	-0.039	-0.001	2.551	-0.108	0.937	1.073	-0.721	-1.398	-0.003
5	A	349	VAL	0	0.008	0.011	2.630	0.790	1.502	0.404	-0.233	-0.883	-0.001
6	A	350	ASP	-1	-0.856	-0.919	5.185	-0.485	-0.403	-0.001	-0.007	-0.073	0.000
7	A	351	ALA	0	-0.050	-0.036	7.104	0.419	0.419	0.000	0.000	0.000	0.000
8	A	352	THR	0	-0.015	-0.034	7.064	0.378	0.378	0.000	0.000	0.000	0.000
9	A	353	VAL	0	0.002	0.002	9.441	0.246	0.246	0.000	0.000	0.000	0.000
10	A	354	SER	0	-0.015	-0.001	11.444	0.205	0.205	0.000	0.000	0.000	0.000
11	A	355	PHE	0	-0.005	-0.005	12.497	0.122	0.122	0.000	0.000	0.000	0.000
12	A	356	TYR	0	0.032	0.002	11.126	0.107	0.107	0.000	0.000	0.000	0.000
13	A	357	GLN	0	0.038	0.019	15.476	0.073	0.073	0.000	0.000	0.000	0.000
14	A	358	THR	0	0.030	0.016	17.269	0.056	0.056	0.000	0.000	0.000	0.000
15	A	359	LEU	0	-0.076	-0.033	17.242	0.051	0.051	0.000	0.000	0.000	0.000
16	A	360	THR	0	-0.039	-0.032	19.818	0.030	0.030	0.000	0.000	0.000	0.000
17	A	361	GLU	-1	-0.971	-0.965	21.535	-0.267	-0.267	0.000	0.000	0.000	0.000
18	A	362	LYS	1	0.820	0.922	20.648	0.373	0.373	0.000	0.000	0.000	0.000
19	A	363	TYR	0	-0.044	-0.039	22.741	0.014	0.014	0.000	0.000	0.000	0.000
20	A	364	GLY	0	0.038	0.024	25.235	0.004	0.004	0.000	0.000	0.000	0.000
21	A	365	GLU	-1	-0.764	-0.873	22.392	-0.275	-0.275	0.000	0.000	0.000	0.000
22	A	366	LYS	1	0.885	0.931	22.503	0.153	0.153	0.000	0.000	0.000	0.000
23	A	367	TYR	0	-0.014	-0.028	21.046	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	368	SER	0	0.029	0.016	18.378	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	369	LYS	1	0.887	0.922	18.134	0.227	0.227	0.000	0.000	0.000	0.000
26	A	370	MET	0	-0.043	0.003	19.101	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	371	ALA	0	0.032	0.012	17.339	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	372	GLN	0	0.051	0.027	13.886	0.005	0.005	0.000	0.000	0.000	0.000
29	A	373	GLU	-1	-0.792	-0.872	15.329	-0.259	-0.259	0.000	0.000	0.000	0.000
30	A	374	LEU	0	-0.073	-0.041	17.457	0.009	0.009	0.000	0.000	0.000	0.000
31	A	375	ALA	0	0.039	0.018	12.367	0.001	0.001	0.000	0.000	0.000	0.000
32	A	376	ASP	-1	-0.866	-0.927	12.201	-0.620	-0.620	0.000	0.000	0.000	0.000
33	A	377	LYS	1	0.820	0.893	14.110	0.246	0.246	0.000	0.000	0.000	0.000
34	A	378	SER	0	-0.020	-0.026	14.485	0.023	0.023	0.000	0.000	0.000	0.000
35	A	379	LYS	1	0.882	0.947	9.166	0.824	0.824	0.000	0.000	0.000	0.000
36	A	380	GLY	0	-0.009	0.008	13.701	0.045	0.045	0.000	0.000	0.000	0.000
37	A	381	LYS	1	0.785	0.915	15.664	0.279	0.279	0.000	0.000	0.000	0.000
38	A	382	LYS	1	0.917	0.947	16.840	0.200	0.200	0.000	0.000	0.000	0.000
39	A	383	ILE	0	-0.011	-0.016	20.545	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	384	GLY	0	0.015	0.014	22.819	0.012	0.012	0.000	0.000	0.000	0.000
41	A	385	ASN	0	0.011	-0.001	26.310	0.002	0.002	0.000	0.000	0.000	0.000
42	A	386	VAL	0	0.032	0.010	27.758	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	387	ASN	0	-0.015	-0.017	29.041	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	388	GLU	-1	-0.867	-0.909	30.954	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	389	ALA	0	0.025	0.016	27.496	0.000	0.000	0.000	0.000	0.000	0.000
46	A	390	LEU	0	-0.001	-0.002	29.448	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	391	ALA	0	-0.006	0.004	31.663	0.001	0.001	0.000	0.000	0.000	0.000
48	A	392	ALA	0	-0.004	0.002	30.574	0.004	0.004	0.000	0.000	0.000	0.000
49	A	393	PHE	0	-0.005	-0.003	28.762	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	394	GLU	-1	-0.839	-0.938	31.328	-0.125	-0.125	0.000	0.000	0.000	0.000
51	A	395	LYS	1	0.944	0.987	34.811	0.122	0.122	0.000	0.000	0.000	0.000
52	A	396	TYR	0	-0.037	-0.041	30.160	0.001	0.001	0.000	0.000	0.000	0.000
53	A	397	LYS	1	0.887	0.948	33.325	0.126	0.126	0.000	0.000	0.000	0.000
54	A	398	ASP	-1	-0.862	-0.931	34.477	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	399	VAL	0	-0.058	-0.019	36.097	0.005	0.005	0.000	0.000	0.000	0.000
56	A	400	LEU	0	0.019	0.016	31.491	0.004	0.004	0.000	0.000	0.000	0.000
57	A	401	ASN	0	0.026	-0.013	35.557	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	402	LYS	1	0.819	0.913	37.923	0.105	0.105	0.000	0.000	0.000	0.000
59	A	403	LYS	1	0.890	0.948	37.106	0.116	0.116	0.000	0.000	0.000	0.000
60	A	404	PHE	0	0.036	0.026	34.060	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	405	SER	0	-0.011	-0.023	38.974	0.003	0.003	0.000	0.000	0.000	0.000
62	A	406	LYS	1	0.877	0.902	39.697	0.100	0.100	0.000	0.000	0.000	0.000
63	A	407	ALA	0	0.042	0.023	39.840	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	408	ASP	-1	-0.802	-0.871	37.349	-0.118	-0.118	0.000	0.000	0.000	0.000
65	A	409	ARG	1	0.857	0.928	35.322	0.108	0.108	0.000	0.000	0.000	0.000
66	A	410	ASP	-1	-0.799	-0.894	35.112	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	411	ALA	0	0.001	0.011	35.951	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	412	ILE	0	-0.020	-0.011	29.956	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	413	PHE	0	0.004	-0.005	31.328	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	414	ASN	0	0.026	0.004	32.525	0.000	0.000	0.000	0.000	0.000	0.000
71	A	415	ALA	0	-0.005	0.008	30.043	0.000	0.000	0.000	0.000	0.000	0.000
72	A	416	LEU	0	-0.001	-0.020	26.377	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	417	ALA	0	-0.022	0.002	28.748	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	418	SER	0	-0.048	-0.018	30.121	0.009	0.009	0.000	0.000	0.000	0.000
75	A	419	VAL	0	-0.050	-0.008	23.686	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	420	LYS	1	0.906	0.965	23.919	0.201	0.201	0.000	0.000	0.000	0.000
77	A	421	TYR	0	0.010	-0.016	18.232	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	422	ASP	-1	-0.871	-0.943	19.817	-0.257	-0.257	0.000	0.000	0.000	0.000
79	A	423	ASP	-1	-0.898	-0.953	18.693	-0.282	-0.282	0.000	0.000	0.000	0.000
80	A	424	TRP	0	-0.043	-0.034	17.622	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	425	ALA	0	0.028	0.020	16.015	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	426	LYS	1	0.929	0.971	14.488	0.386	0.386	0.000	0.000	0.000	0.000
83	A	427	HIS	0	-0.020	-0.015	11.394	-0.169	-0.169	0.000	0.000	0.000	0.000
84	A	428	LEU	0	0.023	0.019	10.646	-0.160	-0.160	0.000	0.000	0.000	0.000
85	A	429	ASP	-1	-0.799	-0.883	6.494	-1.160	-1.160	0.000	0.000	0.000	0.000
86	A	430	GLN	0	0.010	0.017	5.907	-0.259	-0.259	0.000	0.000	0.000	0.000
87	A	431	PHE	0	0.051	0.022	6.235	-0.415	-0.415	0.000	0.000	0.000	0.000
88	A	432	ALA	0	0.036	0.018	7.858	0.006	0.006	0.000	0.000	0.000	0.000
89	A	433	LYS	1	0.782	0.863	2.565	-0.482	0.809	1.134	-0.396	-2.029	-0.001
90	A	434	TYR	0	-0.020	-0.001	4.224	-0.235	0.069	0.000	-0.033	-0.270	0.000
91	A	435	LEU	0	-0.047	-0.026	5.142	0.268	0.300	-0.001	0.000	-0.030	0.000
92	A	436	LYS	1	0.874	0.943	5.332	0.747	0.747	0.000	0.000	0.000	0.000
93	A	437	ILE	0	-0.001	0.007	7.325	0.195	0.195	0.000	0.000	0.000	0.000
94	A	438	THR	0	-0.053	-0.032	8.651	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	439	GLY	0	-0.011	0.007	10.326	0.051	0.051	0.000	0.000	0.000	0.000
96	A	440	HIS	0	0.019	0.008	12.249	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	441	VAL	0	0.010	-0.005	10.966	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	442	SER	0	-0.044	-0.017	14.150	0.034	0.034	0.000	0.000	0.000	0.000
99	A	443	PHE	0	0.016	-0.006	10.002	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	444	GLY	0	0.003	0.013	16.121	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	445	TYR	0	-0.080	-0.057	19.416	0.023	0.023	0.000	0.000	0.000	0.000
102	A	446	ASP	-1	-0.765	-0.909	20.543	-0.256	-0.256	0.000	0.000	0.000	0.000
103	A	447	VAL	0	0.004	-0.003	21.107	0.018	0.018	0.000	0.000	0.000	0.000
104	A	448	VAL	0	0.036	0.016	23.437	0.015	0.015	0.000	0.000	0.000	0.000
105	A	449	SER	0	0.006	0.017	25.922	0.019	0.019	0.000	0.000	0.000	0.000
106	A	450	ASP	-1	-0.797	-0.883	26.992	-0.156	-0.156	0.000	0.000	0.000	0.000
107	A	451	ILE	0	-0.037	-0.022	24.970	0.009	0.009	0.000	0.000	0.000	0.000
108	A	452	LEU	0	-0.005	0.004	29.280	0.010	0.010	0.000	0.000	0.000	0.000
109	A	453	LYS	1	0.875	0.932	30.384	0.152	0.152	0.000	0.000	0.000	0.000
110	A	454	ILE	0	-0.042	-0.015	30.470	0.007	0.007	0.000	0.000	0.000	0.000
111	A	455	LYS	1	0.849	0.945	34.377	0.121	0.121	0.000	0.000	0.000	0.000
112	A	456	ASP	-1	-0.942	-0.970	36.312	-0.100	-0.100	0.000	0.000	0.000	0.000
113	A	457	THR	0	-0.010	-0.003	36.469	0.003	0.003	0.000	0.000	0.000	0.000
114	A	458	GLY	0	-0.021	-0.002	37.155	0.004	0.004	0.000	0.000	0.000	0.000
115	A	459	ASP	-1	-0.903	-0.970	36.168	-0.116	-0.116	0.000	0.000	0.000	0.000
116	A	460	TRP	0	0.056	0.009	28.970	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	461	LYS	1	0.972	0.990	31.189	0.092	0.092	0.000	0.000	0.000	0.000
118	A	462	PRO	0	-0.015	-0.007	31.329	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	463	LEU	0	0.047	0.027	25.588	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	464	PHE	0	0.058	0.028	26.783	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	465	LEU	0	-0.012	-0.004	26.817	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	466	THR	0	-0.050	-0.026	25.710	0.000	0.000	0.000	0.000	0.000	0.000
123	A	467	LEU	0	0.009	0.000	21.440	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	468	GLU	-1	-0.853	-0.914	22.226	-0.159	-0.159	0.000	0.000	0.000	0.000
125	A	469	LYS	1	0.828	0.875	23.056	0.135	0.135	0.000	0.000	0.000	0.000
126	A	470	LYS	1	0.870	0.951	20.682	0.185	0.185	0.000	0.000	0.000	0.000
127	A	471	ALA	0	0.012	0.027	18.408	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	472	ALA	0	0.025	0.021	18.382	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	473	ASP	-1	-0.863	-0.932	16.808	-0.194	-0.194	0.000	0.000	0.000	0.000
130	A	474	ALA	0	0.048	0.021	14.609	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	475	GLY	0	-0.097	-0.032	15.520	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	476	VAL	0	0.018	-0.019	17.930	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	477	SER	0	0.048	0.025	12.447	0.000	0.000	0.000	0.000	0.000	0.000
134	A	478	TYR	0	0.008	-0.006	13.602	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	479	VAL	0	0.020	0.004	15.038	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	480	VAL	0	-0.017	-0.003	13.704	0.004	0.004	0.000	0.000	0.000	0.000
137	A	481	ALA	0	0.039	0.023	11.621	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	482	LEU	0	0.015	0.018	13.230	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	483	LEU	0	-0.006	-0.011	16.388	0.001	0.001	0.000	0.000	0.000	0.000
140	A	484	PHE	0	-0.022	-0.009	12.878	0.039	0.039	0.000	0.000	0.000	0.000
141	A	485	SER	0	0.019	-0.003	13.939	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	486	LEU	0	-0.013	0.001	15.599	0.026	0.026	0.000	0.000	0.000	0.000
143	A	487	LEU	0	-0.029	-0.010	18.286	0.024	0.024	0.000	0.000	0.000	0.000
144	A	488	ALA	0	-0.042	-0.018	15.096	0.018	0.018	0.000	0.000	0.000	0.000
145	A	489	GLY	0	-0.039	-0.008	17.047	0.010	0.010	0.000	0.000	0.000	0.000
146	A	490	THR	0	-0.051	-0.024	19.293	0.045	0.045	0.000	0.000	0.000	0.000
147	A	491	THR	0	0.040	0.014	22.373	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	492	LEU	0	-0.009	0.018	24.975	0.023	0.023	0.000	0.000	0.000	0.000
149	A	493	GLY	0	0.079	0.030	27.330	0.000	0.000	0.000	0.000	0.000	0.000
150	A	494	ILE	0	0.061	0.008	29.078	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	495	TRP	0	0.011	0.013	29.446	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	496	GLY	0	0.062	0.020	28.560	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	497	ILE	0	0.007	0.025	23.696	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	498	ALA	0	0.000	0.011	25.477	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	499	ILE	0	-0.015	0.001	27.697	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	500	VAL	0	0.019	0.003	21.935	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	501	THR	0	-0.003	-0.023	22.768	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	502	GLY	0	0.018	0.009	23.919	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	503	ILE	0	0.003	0.003	23.580	0.006	0.006	0.000	0.000	0.000	0.000
160	A	504	LEU	0	0.012	0.020	18.768	0.000	0.000	0.000	0.000	0.000	0.000
161	A	505	CYS	0	-0.062	-0.038	22.100	0.003	0.003	0.000	0.000	0.000	0.000
162	A	506	SER	0	-0.075	-0.030	24.287	0.010	0.010	0.000	0.000	0.000	0.000
163	A	507	TYR	0	0.040	0.023	22.400	0.011	0.011	0.000	0.000	0.000	0.000
164	A	508	ILE	0	-0.067	-0.035	18.240	0.006	0.006	0.000	0.000	0.000	0.000
165	A	509	ASP	-1	-0.712	-0.854	21.988	-0.205	-0.205	0.000	0.000	0.000	0.000
166	A	510	LYS	1	0.812	0.918	20.650	0.270	0.270	0.000	0.000	0.000	0.000
167	A	511	ASN	0	0.060	0.031	25.164	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	512	LYS	1	0.831	0.909	23.136	0.243	0.243	0.000	0.000	0.000	0.000
169	A	513	LEU	0	0.047	0.009	27.674	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	514	ASN	0	-0.048	-0.038	29.344	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	515	THR	0	0.002	0.009	27.633	0.004	0.004	0.000	0.000	0.000	0.000
172	A	516	ILE	0	0.005	0.017	26.392	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	517	ASN	0	0.019	0.005	28.550	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	518	GLU	-1	-0.852	-0.912	30.857	-0.143	-0.143	0.000	0.000	0.000	0.000
175	A	519	VAL	0	-0.073	-0.035	25.012	0.001	0.001	0.000	0.000	0.000	0.000
176	A	520	LEU	0	-0.034	-0.032	26.103	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	521	GLY	0	-0.016	0.023	29.473	0.003	0.003	0.000	0.000	0.000	0.000
178	A	522	ILE	0	-0.029	-0.018	31.948	0.007	0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:345:ILE)