FMO DATABASE

FMODB ID: GNQQ1

Calculation Name: 4DQZ-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DQZ

Chain ID: A

ChEMBL ID:

UniProt ID: A3DJ37

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	178
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1870710.813752
FMO2-HF: Nuclear repulsion	1801582.708879
FMO2-HF: Total energy	-69128.104874
FMO2-MP2: Total energy	-69328.655735

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:1:MET )

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

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.
-24.965	-12.548	16.938	-10.228	-19.128	-0.046

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.012

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	3	LEU	0	0.016	0.022	3.794	-0.113	2.094	-0.015	-1.059	-1.133	0.002
4	A	4	THR	0	-0.028	-0.024	5.514	-0.292	-0.292	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.016	-0.009	9.234	0.221	0.221	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.025	-0.021	12.276	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.016	-0.014	15.718	0.052	0.052	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.008	-0.022	19.157	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.003	0.022	22.520	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.007	0.008	25.318	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.018	0.015	27.130	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.073	0.044	21.972	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.017	-0.031	21.741	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.864	-0.950	22.714	0.076	0.076	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.045	-0.025	15.428	0.025	0.025	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.005	-0.002	18.810	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.034	-0.023	20.131	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.002	-0.001	19.613	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.030	-0.016	13.803	0.055	0.055	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.075	-0.029	17.164	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.872	0.948	15.100	-0.225	-0.225	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.010	0.008	18.400	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.093	0.034	18.761	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.044	-0.020	19.686	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.866	0.923	20.167	0.034	0.034	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.045	0.038	15.436	0.020	0.020	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.011	0.001	14.590	0.042	0.042	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.010	-0.001	11.557	-0.099	-0.099	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.072	-0.039	11.945	0.091	0.091	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.848	-0.920	11.684	-0.071	-0.071	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.068	-0.051	9.012	0.094	0.094	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.037	-0.018	12.825	-0.149	-0.149	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.060	0.016	11.732	0.145	0.145	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.129	0.071	8.914	0.072	0.072	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.886	0.947	8.341	0.349	0.349	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.027	0.020	7.059	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	37	HIS	0	-0.025	-0.008	7.493	0.102	0.102	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.001	0.002	8.937	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.001	-0.014	10.438	0.053	0.053	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.054	0.017	13.347	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.049	-0.006	13.277	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.840	-0.919	16.371	-0.158	-0.158	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.012	0.001	18.721	0.030	0.030	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.017	0.011	21.323	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.038	-0.008	24.048	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.885	-0.933	25.809	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.878	0.931	18.558	0.132	0.132	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.075	-0.006	19.184	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.036	0.015	13.462	0.043	0.043	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.029	0.009	11.201	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.005	-0.017	9.451	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.017	-0.019	6.460	0.159	0.159	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.010	-0.002	4.715	-0.460	-0.407	0.000	-0.029	-0.024	0.000
54	A	54	LEU	0	-0.047	-0.028	2.131	-0.544	1.593	1.902	-1.433	-2.605	0.006
55	A	55	ASP	-1	-0.917	-0.956	2.908	-5.097	-3.358	0.168	-0.988	-0.919	-0.011
56	A	56	ILE	0	-0.037	-0.025	4.500	0.569	0.783	0.000	-0.021	-0.193	0.000
57	A	57	ASP	-1	-0.873	-0.932	7.088	-0.307	-0.307	0.000	0.000	0.000	0.000
58	A	58	NME	0	-0.068	-0.027	10.808	0.059	0.059	0.000	0.000	0.000	0.000
59	A	86	ACE	0	0.105	0.047	3.226	-0.287	-0.122	0.027	-0.061	-0.132	0.000
60	A	87	SER	0	-0.050	-0.042	4.095	-0.242	-0.149	0.001	-0.010	-0.084	0.000
61	A	88	PHE	0	0.028	0.025	4.878	0.140	0.140	0.000	0.000	0.000	0.000
62	A	89	MET	0	0.092	0.042	2.080	-1.742	-2.887	5.913	-1.184	-3.584	0.010
63	A	90	SER	0	-0.003	0.003	4.866	-1.188	-1.099	0.001	-0.038	-0.051	0.000
64	A	91	VAL	0	-0.021	-0.010	8.064	-0.594	-0.594	0.000	0.000	0.000	0.000
65	A	92	ALA	0	0.024	0.013	6.691	-0.427	-0.427	0.000	0.000	0.000	0.000
66	A	93	ILE	0	0.017	-0.003	6.547	-0.456	-0.456	0.000	0.000	0.000	0.000
67	A	94	SER	0	-0.060	-0.024	9.531	-0.380	-0.380	0.000	0.000	0.000	0.000
68	A	95	ARG	1	0.889	0.955	12.073	-0.566	-0.566	0.000	0.000	0.000	0.000
69	A	96	VAL	0	-0.085	-0.036	10.726	-0.174	-0.174	0.000	0.000	0.000	0.000
70	A	97	PHE	0	0.031	-0.003	9.457	-0.139	-0.139	0.000	0.000	0.000	0.000
71	A	98	GLY	0	0.073	0.040	14.093	0.019	0.019	0.000	0.000	0.000	0.000
72	A	99	THR	0	-0.013	-0.019	16.673	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	100	ALA	0	0.097	0.104	16.184	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	101	MET	0	-0.032	-0.009	13.271	0.015	0.015	0.000	0.000	0.000	0.000
75	A	102	SER	0	-0.132	-0.101	17.363	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	103	GLY	0	0.036	0.008	20.512	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	104	LYS	1	0.879	0.949	22.112	-0.289	-0.289	0.000	0.000	0.000	0.000
78	A	105	CYS	0	0.042	0.020	22.646	0.005	0.005	0.000	0.000	0.000	0.000
79	A	106	LYS	1	0.926	0.967	24.699	-0.130	-0.130	0.000	0.000	0.000	0.000
80	A	107	GLU	-1	-0.903	-0.962	25.775	0.112	0.112	0.000	0.000	0.000	0.000
81	A	108	LYS	1	0.945	0.970	25.736	-0.088	-0.088	0.000	0.000	0.000	0.000
82	A	109	PRO	0	-0.006	0.015	26.646	0.017	0.017	0.000	0.000	0.000	0.000
83	A	110	GLU	-1	-0.826	-0.939	27.862	0.133	0.133	0.000	0.000	0.000	0.000
84	A	111	LEU	0	-0.004	-0.002	24.239	0.010	0.010	0.000	0.000	0.000	0.000
85	A	112	ALA	0	-0.005	0.005	22.836	0.021	0.021	0.000	0.000	0.000	0.000
86	A	113	ALA	0	-0.062	-0.018	23.644	0.031	0.031	0.000	0.000	0.000	0.000
87	A	114	ILE	0	-0.017	0.007	25.574	0.006	0.006	0.000	0.000	0.000	0.000
88	A	115	LYS	1	0.895	0.946	23.069	-0.173	-0.173	0.000	0.000	0.000	0.000
89	A	116	LEU	0	-0.012	-0.008	20.883	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	117	PRO	0	0.042	0.021	21.119	0.026	0.026	0.000	0.000	0.000	0.000
91	A	118	LEU	0	-0.056	-0.025	16.266	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	119	LYS	1	0.997	0.997	15.247	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	120	ALA	0	-0.005	0.002	10.352	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	121	LYS	1	0.937	0.970	8.575	0.492	0.492	0.000	0.000	0.000	0.000
95	A	122	ILE	0	0.043	0.019	3.672	-0.483	0.068	0.292	-0.147	-0.696	0.000
96	A	123	MET	0	-0.028	-0.014	4.286	-0.363	0.037	0.000	-0.090	-0.311	0.000
97	A	124	MET	0	-0.001	-0.001	2.226	-4.785	-3.925	5.014	-2.475	-3.400	-0.029
98	A	125	LEU	0	0.031	0.017	2.507	-5.905	-2.297	2.559	-2.313	-3.854	-0.023
99	A	126	PRO	0	-0.018	0.001	2.633	-0.238	0.107	0.812	-0.084	-1.073	-0.001
100	A	127	CYS	0	0.030	0.026	5.414	0.256	0.256	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.973	0.966	8.056	0.090	0.090	0.000	0.000	0.000	0.000
102	A	129	GLY	0	0.012	0.009	11.314	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	130	GLY	0	0.115	0.017	12.214	0.019	0.019	0.000	0.000	0.000	0.000
104	A	131	GLU	-1	-0.878	-0.961	12.234	0.042	0.042	0.000	0.000	0.000	0.000
105	A	132	GLU	-1	-0.893	-0.950	13.741	0.150	0.150	0.000	0.000	0.000	0.000
106	A	133	ILE	0	-0.052	-0.024	11.610	0.034	0.034	0.000	0.000	0.000	0.000
107	A	134	ILE	0	0.009	-0.003	9.476	0.095	0.095	0.000	0.000	0.000	0.000
108	A	135	TYR	0	0.025	0.007	12.241	0.084	0.084	0.000	0.000	0.000	0.000
109	A	136	ARG	1	0.862	0.910	15.732	-0.217	-0.217	0.000	0.000	0.000	0.000
110	A	137	LEU	0	-0.029	-0.009	10.935	0.013	0.013	0.000	0.000	0.000	0.000
111	A	138	PHE	0	-0.010	-0.011	8.926	0.066	0.066	0.000	0.000	0.000	0.000
112	A	139	GLU	-1	-0.853	-0.930	14.851	0.178	0.178	0.000	0.000	0.000	0.000
113	A	140	PRO	0	-0.054	-0.019	17.711	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	141	LEU	0	-0.076	-0.031	15.404	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	142	GLY	0	-0.027	-0.006	19.000	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	143	TYR	0	-0.118	-0.073	15.026	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	144	LYS	1	0.993	0.995	17.985	-0.084	-0.084	0.000	0.000	0.000	0.000
118	A	145	VAL	0	-0.024	-0.031	13.595	0.031	0.031	0.000	0.000	0.000	0.000
119	A	146	ASP	-1	-0.969	-0.973	14.408	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	147	VAL	0	-0.004	0.003	11.410	0.057	0.057	0.000	0.000	0.000	0.000
121	A	148	GLU	-1	-0.871	-0.921	11.356	-0.515	-0.515	0.000	0.000	0.000	0.000
122	A	149	GLY	0	-0.001	-0.014	10.604	-0.056	-0.056	0.000	0.000	0.000	0.000
123	A	150	TYR	0	-0.026	-0.039	6.987	-0.207	-0.207	0.000	0.000	0.000	0.000
124	A	151	NME	0	-0.075	0.048	10.411	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	162	ACE	0	0.000	-0.011	11.814	0.005	0.005	0.000	0.000	0.000	0.000
126	A	163	ARG	0	0.089	0.064	10.243	0.059	0.059	0.000	0.000	0.000	0.000
127	A	164	TYR	0	-0.096	-0.041	4.756	-0.066	0.067	0.000	-0.007	-0.126	0.000
128	A	165	TYR	0	-0.109	-0.122	6.512	0.145	0.145	0.000	0.000	0.000	0.000
129	A	166	THR	0	-0.022	0.003	5.967	-0.342	-0.342	0.000	0.000	0.000	0.000
130	A	167	VAL	0	0.042	0.042	7.486	0.064	0.064	0.000	0.000	0.000	0.000
131	A	168	SER	0	-0.034	-0.020	9.197	0.020	0.020	0.000	0.000	0.000	0.000
132	A	169	LEU	0	-0.009	0.007	10.486	0.029	0.029	0.000	0.000	0.000	0.000
133	A	170	GLU	-1	-0.937	-0.983	13.977	0.043	0.043	0.000	0.000	0.000	0.000
134	A	171	GLY	0	0.050	0.025	17.298	0.005	0.005	0.000	0.000	0.000	0.000
135	A	172	GLU	-1	-0.942	-0.967	19.597	0.140	0.140	0.000	0.000	0.000	0.000
136	A	173	VAL	0	0.015	0.017	16.974	0.001	0.001	0.000	0.000	0.000	0.000
137	A	174	ARG	1	0.878	0.918	20.394	-0.350	-0.350	0.000	0.000	0.000	0.000
138	A	175	VAL	0	0.065	0.022	16.256	0.051	0.051	0.000	0.000	0.000	0.000
139	A	176	ARG	1	0.882	0.941	16.061	-0.249	-0.249	0.000	0.000	0.000	0.000
140	A	177	ASP	-1	-0.806	-0.889	16.509	0.499	0.499	0.000	0.000	0.000	0.000
141	A	178	LEU	0	0.025	0.037	12.459	0.074	0.074	0.000	0.000	0.000	0.000
142	A	179	LEU	0	-0.032	-0.032	11.437	0.191	0.191	0.000	0.000	0.000	0.000
143	A	180	ASN	0	0.036	0.016	11.581	0.308	0.308	0.000	0.000	0.000	0.000
144	A	181	HIS	0	0.097	0.077	12.781	0.133	0.133	0.000	0.000	0.000	0.000
145	A	182	ILE	0	0.020	0.021	6.659	0.142	0.142	0.000	0.000	0.000	0.000
146	A	183	TYR	0	-0.061	-0.030	8.003	0.418	0.418	0.000	0.000	0.000	0.000
147	A	184	VAL	0	0.004	0.001	9.688	0.070	0.070	0.000	0.000	0.000	0.000
148	A	185	LEU	0	0.020	0.006	9.920	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	186	ILE	0	-0.006	0.004	3.423	-0.710	0.057	0.263	-0.220	-0.810	0.000
150	A	187	PRO	0	-0.059	-0.043	5.553	-0.495	-0.495	0.000	0.000	0.000	0.000
151	A	188	VAL	0	0.014	0.023	7.169	-0.278	-0.278	0.000	0.000	0.000	0.000
152	A	189	LEU	0	-0.031	-0.006	6.315	-0.143	-0.143	0.000	0.000	0.000	0.000
153	A	190	ASP	-1	-0.912	-0.948	4.155	-0.903	-0.702	0.001	-0.069	-0.133	0.000
154	A	191	NME	0	-0.077	-0.046	7.007	-0.085	-0.085	0.000	0.000	0.000	0.000
155	A	201	ACE	0	-0.010	-0.018	17.463	0.003	0.003	0.000	0.000	0.000	0.000
156	A	202	ILE	0	0.024	0.007	18.317	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	203	ASP	-1	-0.780	-0.897	19.742	0.438	0.438	0.000	0.000	0.000	0.000
158	A	204	LYS	1	0.906	0.966	12.149	-0.974	-0.974	0.000	0.000	0.000	0.000
159	A	205	LEU	0	0.045	0.030	15.764	0.037	0.037	0.000	0.000	0.000	0.000
160	A	206	PHE	0	-0.029	-0.003	17.417	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	207	GLN	0	-0.032	-0.031	19.137	0.029	0.029	0.000	0.000	0.000	0.000
162	A	208	HIS	1	0.836	0.908	15.444	-0.759	-0.759	0.000	0.000	0.000	0.000
163	A	209	GLY	0	0.072	0.049	16.999	0.046	0.046	0.000	0.000	0.000	0.000
164	A	210	GLU	-1	-0.973	-0.994	18.630	0.325	0.325	0.000	0.000	0.000	0.000
165	A	211	GLY	0	-0.028	-0.011	21.223	0.008	0.008	0.000	0.000	0.000	0.000
166	A	212	TRP	0	-0.008	-0.024	14.931	0.010	0.010	0.000	0.000	0.000	0.000
167	A	213	LEU	0	0.004	0.026	17.927	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	214	VAL	0	-0.022	-0.021	20.430	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	215	ASP	-1	-0.913	-0.968	23.950	0.240	0.240	0.000	0.000	0.000	0.000
170	A	216	HIS	0	-0.004	0.001	16.603	-0.035	-0.035	0.000	0.000	0.000	0.000
171	A	217	PRO	0	0.013	0.003	20.794	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	218	GLU	-1	-0.786	-0.875	17.368	0.265	0.265	0.000	0.000	0.000	0.000
173	A	219	LYS	1	0.843	0.920	18.184	-0.252	-0.252	0.000	0.000	0.000	0.000
174	A	220	GLU	-1	-0.971	-0.977	19.573	0.292	0.292	0.000	0.000	0.000	0.000
175	A	221	LEU	0	-0.020	0.007	14.663	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	222	ILE	0	-0.061	-0.034	14.167	0.043	0.043	0.000	0.000	0.000	0.000
177	A	223	THR	0	-0.047	-0.046	15.485	0.051	0.051	0.000	0.000	0.000	0.000
178	A	224	NME	0	-0.019	0.010	17.377	-0.021	-0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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