FMO DATABASE

FMODB ID: QNJVY

Calculation Name: 3K5B-G-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3K5B

Chain ID: G

ChEMBL ID:

UniProt ID: P74901

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-465665.740077
FMO2-HF: Nuclear repulsion	426599.239517
FMO2-HF: Total energy	-39066.500561
FMO2-MP2: Total energy	-39181.764673

3D Structure Molmil

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(G:21:GLY)

Summations of interaction energy for fragment #1(G:21:GLY)

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.
0.353	1.769	-0.017	-0.69	-0.709	0

Interaction energy analysis for fragmet #1(G:21:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : -0.002

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].
3	G	22	LEU	0	-0.064	0.107	4.253	-0.199	0.146	-0.001	-0.192	-0.152
4	G	23	ILE	0	0.050	-0.083	3.815	0.537	1.608	-0.016	-0.498	-0.557
5	G	23	ILE	0	-0.025	0.143	6.027	0.011	0.011	0.000	0.000	0.000
6	G	24	LYS	0	0.060	-0.084	6.538	-0.102	-0.102	0.000	0.000	0.000
7	G	24	LYS	1	0.924	1.066	8.743	0.154	0.154	0.000	0.000	0.000
8	G	25	SER	0	0.032	-0.055	7.937	-0.084	-0.084	0.000	0.000	0.000
9	G	25	SER	0	-0.023	0.054	6.680	0.121	0.121	0.000	0.000	0.000
10	G	26	LEU	0	0.125	-0.109	8.823	-0.174	-0.174	0.000	0.000	0.000
11	G	26	LEU	0	-0.071	0.124	9.483	0.051	0.051	0.000	0.000	0.000
12	G	27	ALA	0	0.135	-0.066	10.351	-0.064	-0.064	0.000	0.000	0.000
13	G	27	ALA	0	-0.095	0.093	10.977	0.009	0.009	0.000	0.000	0.000
14	G	28	GLU	0	-0.008	-0.108	12.258	-0.022	-0.022	0.000	0.000	0.000
15	G	28	GLU	-1	-0.887	-0.822	12.372	0.160	0.160	0.000	0.000	0.000
16	G	29	LYS	0	0.070	-0.098	13.627	-0.056	-0.056	0.000	0.000	0.000
17	G	29	LYS	1	0.850	1.047	13.874	-0.001	-0.001	0.000	0.000	0.000
18	G	30	GLU	0	0.087	-0.139	14.919	-0.054	-0.054	0.000	0.000	0.000
19	G	30	GLU	-1	-0.969	-0.815	15.459	0.358	0.358	0.000	0.000	0.000
20	G	31	LYS	0	0.024	-0.109	16.833	-0.024	-0.024	0.000	0.000	0.000
21	G	31	LYS	1	0.797	1.010	14.748	-0.208	-0.208	0.000	0.000	0.000
22	G	32	GLN	0	0.122	-0.077	18.717	-0.016	-0.016	0.000	0.000	0.000
23	G	32	GLN	0	-0.077	0.102	17.589	-0.015	-0.015	0.000	0.000	0.000
24	G	33	LEU	0	0.048	-0.100	19.523	-0.020	-0.020	0.000	0.000	0.000
25	G	33	LEU	0	-0.067	0.091	18.020	-0.001	-0.001	0.000	0.000	0.000
26	G	34	LEU	0	0.080	-0.099	20.812	-0.015	-0.015	0.000	0.000	0.000
27	G	34	LEU	0	-0.037	0.128	21.158	0.003	0.003	0.000	0.000	0.000
28	G	35	GLU	0	0.059	-0.133	22.536	-0.003	-0.003	0.000	0.000	0.000
29	G	35	GLU	-1	-0.974	-0.824	22.814	0.071	0.071	0.000	0.000	0.000
30	G	36	ARG	0	0.093	-0.089	23.906	-0.009	-0.009	0.000	0.000	0.000
31	G	36	ARG	1	0.852	1.053	24.416	-0.020	-0.020	0.000	0.000	0.000
32	G	37	LEU	0	0.036	-0.131	25.300	-0.011	-0.011	0.000	0.000	0.000
33	G	37	LEU	0	-0.100	0.102	24.105	0.001	0.001	0.000	0.000	0.000
34	G	38	GLU	0	0.100	-0.140	27.031	-0.004	-0.004	0.000	0.000	0.000
35	G	38	GLU	-1	-0.921	-0.797	27.152	0.073	0.073	0.000	0.000	0.000
36	G	39	ALA	0	0.048	-0.091	28.750	-0.002	-0.002	0.000	0.000	0.000
37	G	39	ALA	0	-0.065	0.109	29.392	-0.001	-0.001	0.000	0.000	0.000
38	G	40	ALA	0	0.096	-0.074	30.001	-0.006	-0.006	0.000	0.000	0.000
39	G	40	ALA	0	-0.094	0.079	30.200	0.000	0.000	0.000	0.000	0.000
40	G	41	LYS	0	0.001	-0.122	31.488	-0.004	-0.004	0.000	0.000	0.000
41	G	41	LYS	1	0.902	1.068	30.945	-0.064	-0.064	0.000	0.000	0.000
42	G	42	LYS	0	0.128	-0.011	33.116	-0.001	-0.001	0.000	0.000	0.000
43	G	42	LYS	1	0.801	1.002	30.270	-0.054	-0.054	0.000	0.000	0.000
44	G	43	GLU	0	0.031	-0.117	34.925	0.000	0.000	0.000	0.000	0.000
45	G	43	GLU	-1	-0.918	-0.788	36.010	0.014	0.014	0.000	0.000	0.000
46	G	44	ALA	0	0.163	-0.099	36.040	-0.004	-0.004	0.000	0.000	0.000
47	G	44	ALA	0	-0.126	0.075	35.923	0.001	0.001	0.000	0.000	0.000
48	G	45	GLU	0	0.113	-0.085	37.493	-0.002	-0.002	0.000	0.000	0.000
49	G	45	GLU	-1	-1.032	-0.877	37.890	0.037	0.037	0.000	0.000	0.000
50	G	46	GLU	0	0.081	-0.120	38.947	-0.002	-0.002	0.000	0.000	0.000
51	G	46	GLU	-1	-0.908	-0.811	39.096	0.026	0.026	0.000	0.000	0.000
52	G	47	ARG	0	-0.001	-0.107	40.728	-0.003	-0.003	0.000	0.000	0.000
53	G	47	ARG	1	0.749	1.006	40.981	-0.016	-0.016	0.000	0.000	0.000
54	G	48	VAL	0	0.078	-0.102	41.749	-0.003	-0.003	0.000	0.000	0.000
55	G	48	VAL	0	-0.045	0.129	41.977	0.000	0.000	0.000	0.000	0.000
56	G	49	LYS	0	0.173	-0.062	43.339	-0.001	-0.001	0.000	0.000	0.000
57	G	49	LYS	1	0.726	0.997	41.753	-0.028	-0.028	0.000	0.000	0.000
58	G	50	ARG	0	0.039	-0.067	45.081	-0.001	-0.001	0.000	0.000	0.000
59	G	50	ARG	1	0.708	0.924	40.938	-0.017	-0.017	0.000	0.000	0.000
60	G	51	ALA	0	0.172	-0.053	46.778	-0.002	-0.002	0.000	0.000	0.000
61	G	51	ALA	0	-0.085	0.086	47.388	0.000	0.000	0.000	0.000	0.000
62	G	52	GLU	0	0.037	-0.144	48.167	-0.002	-0.002	0.000	0.000	0.000
63	G	52	GLU	-1	-0.996	-0.842	47.294	0.028	0.028	0.000	0.000	0.000
64	G	53	ALA	0	0.048	-0.095	49.422	0.000	0.000	0.000	0.000	0.000
65	G	53	ALA	0	-0.101	0.076	49.618	0.000	0.000	0.000	0.000	0.000
66	G	54	GLU	0	0.019	-0.126	50.941	-0.001	-0.001	0.000	0.000	0.000
67	G	54	GLU	-1	-0.885	-0.814	49.355	0.014	0.014	0.000	0.000	0.000
68	G	55	ALA	0	0.119	-0.086	52.679	-0.001	-0.001	0.000	0.000	0.000
69	G	55	ALA	0	-0.090	0.112	53.217	0.000	0.000	0.000	0.000	0.000
70	G	56	LYS	0	0.090	-0.080	54.193	-0.001	-0.001	0.000	0.000	0.000
71	G	56	LYS	1	0.713	0.962	54.687	-0.015	-0.015	0.000	0.000	0.000
72	G	57	ALA	0	0.104	-0.098	55.561	0.000	0.000	0.000	0.000	0.000
73	G	57	ALA	0	-0.079	0.104	55.892	0.000	0.000	0.000	0.000	0.000
74	G	58	LEU	0	0.072	-0.082	57.112	-0.001	-0.001	0.000	0.000	0.000
75	G	58	LEU	0	-0.097	0.089	57.414	0.000	0.000	0.000	0.000	0.000
76	G	59	LEU	0	0.041	-0.116	58.844	-0.001	-0.001	0.000	0.000	0.000
77	G	59	LEU	0	-0.065	0.095	58.261	0.000	0.000	0.000	0.000	0.000
78	G	60	GLU	0	0.114	-0.077	60.326	0.000	0.000	0.000	0.000	0.000
79	G	60	GLU	-1	-0.896	-0.792	59.023	0.014	0.014	0.000	0.000	0.000
80	G	61	GLU	0	0.110	-0.110	61.692	0.000	0.000	0.000	0.000	0.000
81	G	61	GLU	-1	-1.016	-0.847	62.108	0.008	0.008	0.000	0.000	0.000
82	G	62	ALA	0	0.044	-0.138	63.035	-0.001	-0.001	0.000	0.000	0.000
83	G	62	ALA	0	-0.109	0.098	63.152	0.000	0.000	0.000	0.000	0.000
84	G	63	GLU	0	0.062	-0.118	64.853	0.000	0.000	0.000	0.000	0.000
85	G	63	GLU	-1	-0.960	-0.820	65.554	0.012	0.012	0.000	0.000	0.000
86	G	64	ALA	0	0.047	-0.138	66.339	0.000	0.000	0.000	0.000	0.000
87	G	64	ALA	0	-0.029	0.145	66.438	0.000	0.000	0.000	0.000	0.000
88	G	65	LYS	0	0.059	-0.082	67.752	-0.001	-0.001	0.000	0.000	0.000
89	G	65	LYS	1	0.878	1.076	68.330	-0.007	-0.007	0.000	0.000	0.000
90	G	66	ALA	0	0.109	-0.119	69.288	-0.001	-0.001	0.000	0.000	0.000
91	G	66	ALA	0	-0.045	0.141	69.688	0.000	0.000	0.000	0.000	0.000
92	G	67	LYS	0	0.118	-0.095	70.905	0.000	0.000	0.000	0.000	0.000
93	G	67	LYS	1	0.790	1.028	68.926	-0.011	-0.011	0.000	0.000	0.000
94	G	68	ALA	0	0.072	-0.127	72.108	0.000	0.000	0.000	0.000	0.000
95	G	68	ALA	0	-0.066	0.124	72.237	0.000	0.000	0.000	0.000	0.000
96	G	69	LEU	0	0.011	-0.134	73.659	-0.001	-0.001	0.000	0.000	0.000
97	G	69	LEU	0	-0.134	0.085	72.748	0.000	0.000	0.000	0.000	0.000
98	G	70	GLU	0	0.084	-0.143	75.310	0.000	0.000	0.000	0.000	0.000
99	G	70	GLU	-1	-0.839	-0.778	75.354	0.009	0.009	0.000	0.000	0.000
100	G	71	ALA	0	0.015	-0.080	76.824	0.000	0.000	0.000	0.000	0.000
101	G	71	ALA	0	-0.044	0.123	76.913	0.000	0.000	0.000	0.000	0.000
102	G	72	GLN	0	0.072	-0.069	78.351	0.000	0.000	0.000	0.000	0.000
103	G	72	GLN	0	-0.114	0.063	76.358	0.000	0.000	0.000	0.000	0.000
104	G	73	TYR	0	0.062	-0.110	79.972	0.000	0.000	0.000	0.000	0.000
105	G	73	TYR	0	-0.097	0.091	78.529	0.000	0.000	0.000	0.000	0.000
106	G	74	ARG	0	0.160	-0.078	81.286	0.000	0.000	0.000	0.000	0.000
107	G	74	ARG	1	0.753	0.980	77.074	-0.008	-0.008	0.000	0.000	0.000
108	G	75	GLU	0	0.064	-0.091	83.004	0.000	0.000	0.000	0.000	0.000
109	G	75	GLU	-1	-0.942	-0.827	83.461	0.005	0.005	0.000	0.000	0.000
110	G	76	ARG	0	0.092	-0.061	84.256	0.000	0.000	0.000	0.000	0.000
111	G	76	ARG	1	0.760	1.005	80.331	-0.006	-0.006	0.000	0.000	0.000
112	G	77	GLU	0	0.104	-0.104	85.841	0.000	0.000	0.000	0.000	0.000
113	G	77	GLU	-1	-0.989	-0.845	85.843	0.007	0.007	0.000	0.000	0.000
114	G	78	ARG	0	0.090	-0.039	87.602	0.000	0.000	0.000	0.000	0.000
115	G	78	ARG	1	0.725	0.974	87.989	-0.005	-0.005	0.000	0.000	0.000
116	G	79	ALA	0	0.089	-0.128	88.920	0.000	0.000	0.000	0.000	0.000
117	G	79	ALA	0	-0.061	0.130	89.107	0.000	0.000	0.000	0.000	0.000
118	G	80	GLU	0	0.020	-0.139	90.557	0.000	0.000	0.000	0.000	0.000
119	G	80	GLU	-1	-0.993	-0.847	88.627	0.005	0.005	0.000	0.000	0.000
120	G	81	THR	0	-0.123	-0.133	91.628	0.000	0.000	0.000	0.000	0.000
121	G	81	THR	0	-0.041	0.051	91.053	0.000	0.000	0.000	0.000	0.000
122	G	82	GLU	0	0.095	-0.102	93.459	0.000	0.000	0.000	0.000	0.000
123	G	82	GLU	-1	-0.894	-0.793	93.686	0.005	0.005	0.000	0.000	0.000
124	G	83	ALA	0	0.144	-0.090	94.871	0.000	0.000	0.000	0.000	0.000
125	G	83	ALA	0	-0.064	0.121	95.007	0.000	0.000	0.000	0.000	0.000
126	G	84	LEU	0	0.061	-0.124	95.862	0.000	0.000	0.000	0.000	0.000
127	G	84	LEU	0	-0.090	0.107	95.019	0.000	0.000	0.000	0.000	0.000
128	G	85	LEU	0	0.039	-0.121	97.449	0.000	0.000	0.000	0.000	0.000
129	G	85	LEU	0	-0.069	0.104	96.839	0.000	0.000	0.000	0.000	0.000
130	G	86	ALA	0	0.064	-0.122	99.095	0.000	0.000	0.000	0.000	0.000
131	G	86	ALA	0	-0.012	0.126	99.564	0.000	0.000	0.000	0.000	0.000
132	G	87	ARG	0	0.083	-0.071	100.377	0.000	0.000	0.000	0.000	0.000
133	G	87	ARG	1	0.882	1.061	99.384	-0.004	-0.004	0.000	0.000	0.000
134	G	88	TYR	0	0.076	-0.091	101.774	0.000	0.000	0.000	0.000	0.000
135	G	88	TYR	0	-0.109	0.073	99.343	0.000	0.000	0.000	0.000	0.000
136	G	89	ARG	0	0.016	-0.114	103.663	0.000	0.000	0.000	0.000	0.000
137	G	89	ARG	1	0.946	1.065	101.520	-0.004	-0.004	0.000	0.000	0.000
138	G	90	GLU	0	0.132	-0.087	105.344	0.000	0.000	0.000	0.000	0.000
139	G	90	GLU	-1	-1.025	-0.822	105.137	0.003	0.003	0.000	0.000	0.000
140	G	91	ARG	0	0.072	-0.098	106.266	0.000	0.000	0.000	0.000	0.000
141	G	91	ARG	1	0.710	0.955	104.996	-0.004	-0.004	0.000	0.000	0.000
142	G	92	ALA	0	0.088	-0.092	107.502	0.000	0.000	0.000	0.000	0.000
143	G	92	ALA	0	-0.104	0.088	107.300	0.000	0.000	0.000	0.000	0.000
144	G	93	GLU	0	0.048	-0.123	109.041	0.000	0.000	0.000	0.000	0.000
145	G	93	GLU	-1	-0.984	-0.842	109.895	0.004	0.004	0.000	0.000	0.000
146	G	94	ALA	0	0.080	-0.137	111.085	0.000	0.000	0.000	0.000	0.000
147	G	94	ALA	0	-0.044	0.138	111.174	0.000	0.000	0.000	0.000	0.000
148	G	95	GLU	0	0.008	-0.151	111.896	0.000	0.000	0.000	0.000	0.000
149	G	95	GLU	-1	-0.868	-0.758	109.702	0.004	0.004	0.000	0.000	0.000
150	G	96	ALA	0	0.117	-0.080	113.345	0.000	0.000	0.000	0.000	0.000
151	G	96	ALA	0	-0.119	0.088	113.606	0.000	0.000	0.000	0.000	0.000
152	G	97	LYS	0	0.040	-0.142	115.112	0.000	0.000	0.000	0.000	0.000
153	G	97	LYS	1	0.798	1.019	116.154	-0.003	-0.003	0.000	0.000	0.000
154	G	98	ALA	0	0.091	-0.087	116.234	0.000	0.000	0.000	0.000	0.000
155	G	98	ALA	0	-0.057	0.108	115.833	0.000	0.000	0.000	0.000	0.000
156	G	99	VAL	0	-0.029	-0.137	117.616	0.000	0.000	0.000	0.000	0.000
157	G	99	VAL	0	-0.055	0.123	116.430	0.000	0.000	0.000	0.000	0.000
158	G	100	ARG	0	0.070	-0.067	119.026	0.000	0.000	0.000	0.000	0.000
159	G	100	ARG	1	0.896	1.045	116.067	-0.004	-0.004	0.000	0.000	0.000
160	G	101	GLU	0	0.122	-0.112	121.377	0.000	0.000	0.000	0.000	0.000
161	G	101	GLU	-1	-0.914	-0.780	120.850	0.003	0.003	0.000	0.000	0.000
162	G	102	LYS	0	0.074	-0.086	122.226	0.000	0.000	0.000	0.000	0.000
163	G	102	LYS	1	0.804	1.011	118.200	-0.003	-0.003	0.000	0.000	0.000
164	G	103	ALA	0	0.086	-0.077	123.578	0.000	0.000	0.000	0.000	0.000
165	G	103	ALA	0	-0.087	0.097	123.744	0.000	0.000	0.000	0.000	0.000
166	G	104	MET	0	0.043	-0.087	125.372	0.000	0.000	0.000	0.000	0.000
167	G	104	MET	0	-0.109	0.076	125.500	0.000	0.000	0.000	0.000	0.000
168	G	105	ALA	0	0.121	-0.072	127.490	0.000	0.000	0.000	0.000	0.000
169	G	105	ALA	0	-0.110	0.076	128.802	0.000	0.000	0.000	0.000	0.000
170	G	106	ARG	0	0.046	-0.095	128.918	0.000	0.000	0.000	0.000	0.000
171	G	106	ARG	1	0.710	0.975	128.590	-0.003	-0.003	0.000	0.000	0.000
172	G	107	LEU	0	0.116	-0.079	129.917	0.000	0.000	0.000	0.000	0.000
173	G	107	LEU	0	-0.067	0.105	128.223	0.000	0.000	0.000	0.000	0.000
174	G	108	ASP	0	0.139	-0.106	130.985	0.000	0.000	0.000	0.000	0.000
175	G	108	ASP	-1	-0.970	-0.833	134.766	0.003	0.003	0.000	0.000	0.000
176	G	109	GLU	0	0.009	-0.131	133.935	0.000	0.000	0.000	0.000	0.000
177	G	109	GLU	-1	-0.835	-0.768	132.867	0.003	0.003	0.000	0.000	0.000
178	G	110	ALA	0	0.134	-0.064	131.004	0.000	0.000	0.000	0.000	0.000
179	G	110	ALA	0	-0.076	0.090	130.384	0.000	0.000	0.000	0.000	0.000
180	G	111	VAL	0	0.050	-0.132	132.426	0.000	0.000	0.000	0.000	0.000
181	G	111	VAL	0	-0.087	0.110	133.065	0.000	0.000	0.000	0.000	0.000
182	G	112	ALA	0	0.091	-0.091	134.700	0.000	0.000	0.000	0.000	0.000
183	G	112	ALA	0	-0.104	0.085	137.102	0.000	0.000	0.000	0.000	0.000
184	G	113	LEU	0	0.076	-0.106	134.659	0.000	0.000	0.000	0.000	0.000
185	G	113	LEU	0	-0.094	0.102	132.184	0.000	0.000	0.000	0.000	0.000
186	G	114	VAL	0	0.102	-0.081	134.539	0.000	0.000	0.000	0.000	0.000
187	G	114	VAL	0	-0.115	0.078	132.423	0.000	0.000	0.000	0.000	0.000
188	G	115	LEU	0	0.126	-0.061	135.511	0.000	0.000	0.000	0.000	0.000
189	G	115	LEU	0	-0.104	0.072	137.795	0.000	0.000	0.000	0.000	0.000
190	G	116	LYS	0	0.002	-0.120	138.935	0.000	0.000	0.000	0.000	0.000
191	G	116	LYS	1	0.892	1.056	139.343	-0.003	-0.003	0.000	0.000	0.000
192	G	117	GLU	0	0.081	-0.097	137.579	0.000	0.000	0.000	0.000	0.000
193	G	117	GLU	-1	-1.004	-0.851	136.316	0.003	0.003	0.000	0.000	0.000
194	G	118	VAL	0	0.022	-0.119	139.023	0.000	0.000	0.000	0.000	0.000
195	G	118	VAL	0	-0.124	0.069	137.246	0.000	0.000	0.000	0.000	0.000
196	G	119	LEU	0	0.061	-0.076	139.890	0.000	0.000	0.000	0.000	0.000
197	G	119	LEU	0	-0.126	0.061	142.719	0.000	0.000	0.000	0.000	0.000
198	G	120	PRO	0	-0.051	-0.110	141.759	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:21:GLY)