FMO DATABASE

FMODB ID: 6N2VZ

Calculation Name: 1A58-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A58

Chain ID: A

ChEMBL ID:

UniProt ID: Q27450

Base Structure: X-ray

Registration Date: 2023-09-20

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	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1891386.406248
FMO2-HF: Nuclear repulsion	1821578.513584
FMO2-HF: Total energy	-69807.892664
FMO2-MP2: Total energy	-70006.364352

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.
-12.697	-13.655	14.452	-6.292	-7.199	-0.056

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 : 0.005 / q_NPA : -0.003

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	LYS	1	1.010	0.995	3.877	-0.267	1.836	-0.016	-1.244	-0.843	0.004
4	A	4	LYS	1	0.920	0.959	5.886	3.200	3.200	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.790	-0.895	1.865	-15.969	-18.741	11.076	-4.776	-3.527	-0.057
6	A	6	ARG	1	0.726	0.851	4.892	2.799	2.916	-0.001	-0.004	-0.111	0.000
7	A	7	ARG	1	0.907	0.954	6.845	0.490	0.490	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.876	0.919	9.743	0.756	0.756	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.009	0.006	13.265	0.048	0.048	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.028	-0.018	16.099	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.031	0.007	19.807	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.793	-0.849	22.929	-0.158	-0.158	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.040	-0.030	26.074	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.031	-0.015	28.692	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.001	-0.011	32.499	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.832	-0.915	35.159	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.005	0.005	36.339	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.043	-0.027	36.416	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.014	-0.016	29.929	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.015	-0.005	31.316	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.022	0.003	29.035	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.838	0.895	22.741	0.199	0.199	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.008	0.021	20.756	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.017	-0.012	17.722	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.024	-0.012	15.583	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.836	-0.897	10.501	-0.990	-0.990	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.002	-0.003	9.546	0.078	0.078	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.005	-0.018	7.181	-0.290	-0.290	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.007	-0.028	4.861	-0.122	-0.122	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.794	-0.865	2.081	-3.309	-2.402	3.331	-1.965	-2.273	0.000
31	A	31	ILE	0	-0.040	-0.013	2.775	1.714	0.401	0.062	1.697	-0.445	-0.003
32	A	32	ALA	0	0.026	0.022	6.547	0.221	0.221	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.054	0.043	5.964	-0.170	-0.170	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.862	0.917	7.569	-0.831	-0.831	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.004	-0.033	11.343	-0.136	-0.136	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.051	-0.012	8.592	-0.155	-0.155	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.033	-0.015	10.136	-0.166	-0.166	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.008	-0.007	11.539	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.066	0.024	14.109	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.014	0.012	12.111	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	41	MET	0	0.010	0.007	14.461	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.011	0.014	16.733	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.039	-0.020	17.427	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.016	-0.022	17.290	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.003	0.021	19.923	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.016	-0.022	18.527	0.021	0.021	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.002	0.002	18.862	0.025	0.025	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.007	0.018	20.698	0.017	0.017	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.002	-0.008	24.542	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.046	-0.013	25.186	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.868	0.922	21.443	-0.236	-0.236	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.036	-0.012	26.985	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.068	-0.061	27.986	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.017	0.018	29.809	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.841	0.929	29.615	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.030	-0.003	27.129	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.031	0.004	21.531	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.052	-0.044	22.286	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.027	-0.032	18.910	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.904	0.971	24.262	0.054	0.054	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.017	0.012	26.749	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.086	-0.045	26.338	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.024	-0.005	28.862	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.018	-0.003	23.901	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.051	-0.011	27.248	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.860	0.916	30.013	0.019	0.019	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.008	0.010	29.840	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.029	-0.017	30.532	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.816	0.901	31.254	0.055	0.055	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.023	0.023	32.145	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.013	0.016	27.237	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.022	0.017	25.680	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.009	0.015	25.359	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.056	0.016	25.220	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.039	0.018	25.012	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.054	0.028	23.575	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.747	-0.864	24.548	0.047	0.047	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.093	0.035	23.534	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.040	-0.013	27.957	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.888	0.934	30.479	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.045	0.048	31.129	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.823	-0.891	32.116	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.013	0.022	29.875	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.092	-0.068	30.253	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.018	0.010	29.737	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.011	-0.008	25.724	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.760	-0.840	24.234	0.146	0.146	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.011	-0.005	19.077	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.028	0.000	15.012	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.041	-0.038	13.484	0.049	0.049	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.020	-0.003	19.432	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.011	-0.006	23.252	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.071	-0.024	22.372	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.019	-0.013	15.029	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.765	-0.885	16.853	0.367	0.367	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.830	-0.900	17.210	0.164	0.164	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.765	-0.858	10.701	0.781	0.781	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.883	-0.942	11.723	0.171	0.171	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.024	0.024	12.768	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.011	-0.011	9.845	-0.058	-0.058	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.024	0.012	10.837	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.844	0.920	13.589	0.201	0.201	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.009	-0.007	17.358	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.880	-0.950	18.453	-0.242	-0.242	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.851	-0.909	18.458	-0.347	-0.347	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.005	0.004	21.285	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.021	-0.009	21.147	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.007	0.028	16.196	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.017	-0.015	15.813	0.036	0.036	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.018	-0.011	15.987	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	MET	0	0.015	0.021	16.549	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.046	-0.022	19.227	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.039	-0.020	21.536	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.842	0.898	24.251	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.046	0.033	26.012	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.010	0.020	23.301	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.048	-0.045	20.202	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.000	-0.003	22.210	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.021	-0.017	18.244	-0.063	-0.063	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.058	0.017	20.872	0.023	0.023	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.005	-0.010	20.131	0.016	0.016	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.076	-0.048	21.571	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.005	0.013	19.651	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.044	-0.029	20.976	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.018	0.014	20.365	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.000	0.002	21.747	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.048	-0.058	23.724	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.020	-0.020	26.362	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.013	0.003	23.986	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.006	-0.008	23.802	0.016	0.016	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.030	0.007	23.107	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.016	0.005	24.144	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.016	-0.002	23.096	0.016	0.016	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.069	0.032	20.307	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.033	-0.026	19.737	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	0.021	20.919	0.020	0.020	0.000	0.000	0.000	0.000
137	A	137	HIS	1	0.849	0.930	20.088	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.032	0.029	13.593	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.016	0.012	14.275	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.009	-0.021	11.451	0.020	0.020	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.058	0.009	10.938	-0.082	-0.082	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.777	0.892	12.978	0.386	0.386	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.011	-0.004	15.525	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.063	-0.030	15.462	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.002	-0.004	18.628	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.071	0.038	21.917	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.010	-0.014	22.296	0.023	0.023	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.812	-0.910	24.946	-0.173	-0.173	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.006	0.006	26.323	0.015	0.015	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.015	-0.006	23.584	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.040	0.011	27.022	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.921	0.968	30.031	0.102	0.102	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.009	0.003	27.914	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.772	-0.865	29.770	-0.092	-0.092	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.055	-0.056	31.620	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.003	0.022	33.891	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.937	0.982	36.729	0.036	0.036	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.022	0.026	35.951	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.021	-0.006	39.006	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.070	0.025	39.650	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.869	0.942	35.608	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.044	-0.034	34.731	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.917	0.965	34.108	0.011	0.011	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.003	-0.006	33.461	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.060	-0.043	36.602	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.005	0.031	37.166	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.902	-0.963	35.654	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.038	-0.020	30.312	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.029	0.016	30.824	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.004	0.007	24.288	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.008	0.019	28.029	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.050	-0.052	26.022	0.019	0.019	0.000	0.000	0.000	0.000
173	A	173	CYS	0	-0.061	-0.012	21.371	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.052	0.034	19.795	0.017	0.017	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.821	-0.896	12.857	-0.387	-0.387	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.023	-0.014	15.773	0.028	0.028	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.024	-0.006	14.781	-0.114	-0.114	0.000	0.000	0.000	0.000

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