FMO DATABASE

FMODB ID: 4L8JN

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	OptH
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	-464942.741112
FMO2-HF: Nuclear repulsion	425878.081207
FMO2-HF: Total energy	-39064.659905
FMO2-MP2: Total energy	-39179.884648

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.
-0.022	1.615	-0.017	-0.838	-0.782	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	-0.110	0.125	3.918	-0.548	0.006	-0.001	-0.336	-0.217
4	G	23	ILE	0	0.063	-0.099	3.815	0.504	1.587	-0.016	-0.502	-0.565
5	G	23	ILE	0	-0.019	0.142	6.055	0.011	0.011	0.000	0.000	0.000
6	G	24	LYS	0	0.054	-0.090	6.538	-0.100	-0.100	0.000	0.000	0.000
7	G	24	LYS	1	0.942	1.059	8.680	0.180	0.180	0.000	0.000	0.000
8	G	25	SER	0	0.013	-0.053	7.933	-0.083	-0.083	0.000	0.000	0.000
9	G	25	SER	0	-0.014	0.056	7.062	0.106	0.106	0.000	0.000	0.000
10	G	26	LEU	0	0.123	-0.096	8.814	-0.173	-0.173	0.000	0.000	0.000
11	G	26	LEU	0	-0.067	0.124	9.534	0.050	0.050	0.000	0.000	0.000
12	G	27	ALA	0	0.146	-0.069	10.351	-0.061	-0.061	0.000	0.000	0.000
13	G	27	ALA	0	-0.096	0.096	10.993	0.007	0.007	0.000	0.000	0.000
14	G	28	GLU	0	0.011	-0.110	12.258	-0.022	-0.022	0.000	0.000	0.000
15	G	28	GLU	-1	-0.872	-0.820	12.298	0.145	0.145	0.000	0.000	0.000
16	G	29	LYS	0	0.030	-0.092	13.620	-0.065	-0.065	0.000	0.000	0.000
17	G	29	LYS	1	0.925	1.073	13.757	-0.007	-0.007	0.000	0.000	0.000
18	G	30	GLU	0	0.096	-0.133	14.915	-0.052	-0.052	0.000	0.000	0.000
19	G	30	GLU	-1	-0.967	-0.802	15.576	0.361	0.361	0.000	0.000	0.000
20	G	31	LYS	0	-0.001	-0.115	16.828	-0.023	-0.023	0.000	0.000	0.000
21	G	31	LYS	1	0.822	1.003	14.726	-0.196	-0.196	0.000	0.000	0.000
22	G	32	GLN	0	0.111	-0.063	18.730	-0.015	-0.015	0.000	0.000	0.000
23	G	32	GLN	0	-0.165	0.043	16.891	-0.019	-0.019	0.000	0.000	0.000
24	G	33	LEU	0	0.050	-0.109	19.520	-0.020	-0.020	0.000	0.000	0.000
25	G	33	LEU	0	-0.071	0.095	18.057	-0.001	-0.001	0.000	0.000	0.000
26	G	34	LEU	0	0.080	-0.112	20.805	-0.014	-0.014	0.000	0.000	0.000
27	G	34	LEU	0	-0.041	0.135	21.081	0.002	0.002	0.000	0.000	0.000
28	G	35	GLU	0	0.083	-0.118	22.528	-0.002	-0.002	0.000	0.000	0.000
29	G	35	GLU	-1	-0.977	-0.827	22.703	0.066	0.066	0.000	0.000	0.000
30	G	36	ARG	0	0.080	-0.102	23.899	-0.009	-0.009	0.000	0.000	0.000
31	G	36	ARG	1	0.860	1.056	24.474	-0.018	-0.018	0.000	0.000	0.000
32	G	37	LEU	0	0.019	-0.138	25.295	-0.011	-0.011	0.000	0.000	0.000
33	G	37	LEU	0	-0.104	0.103	23.941	0.001	0.001	0.000	0.000	0.000
34	G	38	GLU	0	0.094	-0.120	27.024	-0.005	-0.005	0.000	0.000	0.000
35	G	38	GLU	-1	-1.007	-0.834	27.261	0.082	0.082	0.000	0.000	0.000
36	G	39	ALA	0	0.079	-0.125	28.743	-0.002	-0.002	0.000	0.000	0.000
37	G	39	ALA	0	-0.065	0.121	29.463	-0.001	-0.001	0.000	0.000	0.000
38	G	40	ALA	0	0.089	-0.089	29.996	-0.006	-0.006	0.000	0.000	0.000
39	G	40	ALA	0	-0.092	0.088	30.118	0.001	0.001	0.000	0.000	0.000
40	G	41	LYS	0	0.024	-0.107	31.480	-0.004	-0.004	0.000	0.000	0.000
41	G	41	LYS	1	0.888	1.076	30.676	-0.066	-0.066	0.000	0.000	0.000
42	G	42	LYS	0	0.067	-0.057	33.109	-0.001	-0.001	0.000	0.000	0.000
43	G	42	LYS	1	0.905	1.061	30.997	-0.045	-0.045	0.000	0.000	0.000
44	G	43	GLU	0	0.089	-0.107	34.920	0.000	0.000	0.000	0.000	0.000
45	G	43	GLU	-1	-1.008	-0.843	35.859	0.014	0.014	0.000	0.000	0.000
46	G	44	ALA	0	0.138	-0.099	36.040	-0.004	-0.004	0.000	0.000	0.000
47	G	44	ALA	0	-0.123	0.086	35.775	0.001	0.001	0.000	0.000	0.000
48	G	45	GLU	0	0.090	-0.080	37.487	-0.002	-0.002	0.000	0.000	0.000
49	G	45	GLU	-1	-0.981	-0.893	37.929	0.036	0.036	0.000	0.000	0.000
50	G	46	GLU	0	0.044	-0.110	38.939	-0.002	-0.002	0.000	0.000	0.000
51	G	46	GLU	-1	-0.985	-0.851	39.088	0.024	0.024	0.000	0.000	0.000
52	G	47	ARG	0	0.003	-0.141	40.734	-0.003	-0.003	0.000	0.000	0.000
53	G	47	ARG	1	0.831	1.065	40.837	-0.016	-0.016	0.000	0.000	0.000
54	G	48	VAL	0	0.093	-0.109	41.745	-0.003	-0.003	0.000	0.000	0.000
55	G	48	VAL	0	-0.038	0.145	41.641	0.000	0.000	0.000	0.000	0.000
56	G	49	LYS	0	0.168	-0.065	43.329	-0.001	-0.001	0.000	0.000	0.000
57	G	49	LYS	1	0.823	1.052	42.288	-0.027	-0.027	0.000	0.000	0.000
58	G	50	ARG	0	0.048	-0.073	45.072	-0.001	-0.001	0.000	0.000	0.000
59	G	50	ARG	1	0.791	1.006	41.076	-0.016	-0.016	0.000	0.000	0.000
60	G	51	ALA	0	0.134	-0.075	46.782	-0.002	-0.002	0.000	0.000	0.000
61	G	51	ALA	0	-0.068	0.100	47.404	0.000	0.000	0.000	0.000	0.000
62	G	52	GLU	0	0.053	-0.124	48.162	-0.002	-0.002	0.000	0.000	0.000
63	G	52	GLU	-1	-1.000	-0.842	47.025	0.028	0.028	0.000	0.000	0.000
64	G	53	ALA	0	0.059	-0.114	49.416	0.000	0.000	0.000	0.000	0.000
65	G	53	ALA	0	-0.107	0.084	49.639	0.000	0.000	0.000	0.000	0.000
66	G	54	GLU	0	0.038	-0.139	50.937	-0.001	-0.001	0.000	0.000	0.000
67	G	54	GLU	-1	-1.012	-0.853	50.989	0.012	0.012	0.000	0.000	0.000
68	G	55	ALA	0	0.124	-0.102	52.669	-0.001	-0.001	0.000	0.000	0.000
69	G	55	ALA	0	-0.092	0.113	53.115	0.000	0.000	0.000	0.000	0.000
70	G	56	LYS	0	0.118	-0.066	54.185	-0.001	-0.001	0.000	0.000	0.000
71	G	56	LYS	1	0.823	1.039	54.579	-0.016	-0.016	0.000	0.000	0.000
72	G	57	ALA	0	0.093	-0.119	55.554	0.000	0.000	0.000	0.000	0.000
73	G	57	ALA	0	-0.068	0.119	55.946	0.000	0.000	0.000	0.000	0.000
74	G	58	LEU	0	0.091	-0.079	57.101	-0.001	-0.001	0.000	0.000	0.000
75	G	58	LEU	0	-0.093	0.091	57.333	0.000	0.000	0.000	0.000	0.000
76	G	59	LEU	0	0.031	-0.111	58.837	-0.001	-0.001	0.000	0.000	0.000
77	G	59	LEU	0	-0.069	0.093	58.541	0.000	0.000	0.000	0.000	0.000
78	G	60	GLU	0	0.062	-0.105	60.326	0.000	0.000	0.000	0.000	0.000
79	G	60	GLU	-1	-1.018	-0.866	60.014	0.012	0.012	0.000	0.000	0.000
80	G	61	GLU	0	0.136	-0.111	61.685	0.000	0.000	0.000	0.000	0.000
81	G	61	GLU	-1	-1.032	-0.842	62.075	0.008	0.008	0.000	0.000	0.000
82	G	62	ALA	0	0.046	-0.148	63.026	-0.001	-0.001	0.000	0.000	0.000
83	G	62	ALA	0	-0.112	0.108	63.155	0.000	0.000	0.000	0.000	0.000
84	G	63	GLU	0	0.041	-0.116	64.846	0.000	0.000	0.000	0.000	0.000
85	G	63	GLU	-1	-0.994	-0.842	65.663	0.012	0.012	0.000	0.000	0.000
86	G	64	ALA	0	0.059	-0.137	66.329	0.000	0.000	0.000	0.000	0.000
87	G	64	ALA	0	-0.017	0.148	66.456	0.000	0.000	0.000	0.000	0.000
88	G	65	LYS	0	0.058	-0.084	67.747	-0.001	-0.001	0.000	0.000	0.000
89	G	65	LYS	1	0.883	1.074	68.251	-0.007	-0.007	0.000	0.000	0.000
90	G	66	ALA	0	0.104	-0.125	69.282	-0.001	-0.001	0.000	0.000	0.000
91	G	66	ALA	0	-0.022	0.159	69.732	0.000	0.000	0.000	0.000	0.000
92	G	67	LYS	0	0.109	-0.080	70.900	0.000	0.000	0.000	0.000	0.000
93	G	67	LYS	1	0.819	1.015	68.623	-0.011	-0.011	0.000	0.000	0.000
94	G	68	ALA	0	0.073	-0.131	72.107	0.000	0.000	0.000	0.000	0.000
95	G	68	ALA	0	-0.073	0.131	72.229	0.000	0.000	0.000	0.000	0.000
96	G	69	LEU	0	0.024	-0.135	73.646	-0.001	-0.001	0.000	0.000	0.000
97	G	69	LEU	0	-0.132	0.095	73.247	0.000	0.000	0.000	0.000	0.000
98	G	70	GLU	0	0.126	-0.109	75.303	0.000	0.000	0.000	0.000	0.000
99	G	70	GLU	-1	-0.986	-0.847	74.567	0.009	0.009	0.000	0.000	0.000
100	G	71	ALA	0	-0.011	-0.127	76.813	0.000	0.000	0.000	0.000	0.000
101	G	71	ALA	0	-0.036	0.123	76.907	0.000	0.000	0.000	0.000	0.000
102	G	72	GLN	0	0.056	-0.080	78.344	0.000	0.000	0.000	0.000	0.000
103	G	72	GLN	0	-0.115	0.077	77.082	0.000	0.000	0.000	0.000	0.000
104	G	73	TYR	0	0.075	-0.111	79.959	0.000	0.000	0.000	0.000	0.000
105	G	73	TYR	0	-0.112	0.091	78.637	0.000	0.000	0.000	0.000	0.000
106	G	74	ARG	0	0.162	-0.073	81.280	0.000	0.000	0.000	0.000	0.000
107	G	74	ARG	1	0.857	1.056	78.239	-0.008	-0.008	0.000	0.000	0.000
108	G	75	GLU	0	0.054	-0.121	82.997	0.000	0.000	0.000	0.000	0.000
109	G	75	GLU	-1	-0.978	-0.849	83.727	0.005	0.005	0.000	0.000	0.000
110	G	76	ARG	0	0.090	-0.047	84.251	0.000	0.000	0.000	0.000	0.000
111	G	76	ARG	1	0.786	1.009	80.209	-0.006	-0.006	0.000	0.000	0.000
112	G	77	GLU	0	0.098	-0.108	85.834	0.000	0.000	0.000	0.000	0.000
113	G	77	GLU	-1	-0.991	-0.837	86.411	0.007	0.007	0.000	0.000	0.000
114	G	78	ARG	0	0.106	-0.039	87.597	0.000	0.000	0.000	0.000	0.000
115	G	78	ARG	1	0.892	1.069	88.135	-0.005	-0.005	0.000	0.000	0.000
116	G	79	ALA	0	0.070	-0.143	88.915	0.000	0.000	0.000	0.000	0.000
117	G	79	ALA	0	-0.053	0.146	89.173	0.000	0.000	0.000	0.000	0.000
118	G	80	GLU	0	0.029	-0.138	90.547	0.000	0.000	0.000	0.000	0.000
119	G	80	GLU	-1	-1.010	-0.841	88.769	0.005	0.005	0.000	0.000	0.000
120	G	81	THR	0	-0.120	-0.137	91.620	0.000	0.000	0.000	0.000	0.000
121	G	81	THR	0	-0.040	0.038	91.019	0.000	0.000	0.000	0.000	0.000
122	G	82	GLU	0	0.098	-0.115	93.452	0.000	0.000	0.000	0.000	0.000
123	G	82	GLU	-1	-1.002	-0.836	93.681	0.004	0.004	0.000	0.000	0.000
124	G	83	ALA	0	0.147	-0.094	94.867	0.000	0.000	0.000	0.000	0.000
125	G	83	ALA	0	-0.060	0.127	95.054	0.000	0.000	0.000	0.000	0.000
126	G	84	LEU	0	0.057	-0.127	95.852	0.000	0.000	0.000	0.000	0.000
127	G	84	LEU	0	-0.095	0.107	94.716	0.000	0.000	0.000	0.000	0.000
128	G	85	LEU	0	0.020	-0.136	97.442	0.000	0.000	0.000	0.000	0.000
129	G	85	LEU	0	-0.063	0.108	96.851	0.000	0.000	0.000	0.000	0.000
130	G	86	ALA	0	0.086	-0.120	99.089	0.000	0.000	0.000	0.000	0.000
131	G	86	ALA	0	-0.019	0.137	99.513	0.000	0.000	0.000	0.000	0.000
132	G	87	ARG	0	0.047	-0.074	100.370	0.000	0.000	0.000	0.000	0.000
133	G	87	ARG	1	0.878	1.047	99.716	-0.004	-0.004	0.000	0.000	0.000
134	G	88	TYR	0	0.081	-0.089	101.770	0.000	0.000	0.000	0.000	0.000
135	G	88	TYR	0	-0.101	0.070	99.057	0.000	0.000	0.000	0.000	0.000
136	G	89	ARG	0	0.017	-0.098	103.659	0.000	0.000	0.000	0.000	0.000
137	G	89	ARG	1	0.944	1.064	101.690	-0.004	-0.004	0.000	0.000	0.000
138	G	90	GLU	0	0.132	-0.087	105.337	0.000	0.000	0.000	0.000	0.000
139	G	90	GLU	-1	-1.013	-0.832	104.675	0.003	0.003	0.000	0.000	0.000
140	G	91	ARG	0	0.107	-0.091	106.259	0.000	0.000	0.000	0.000	0.000
141	G	91	ARG	1	0.835	1.051	105.120	-0.004	-0.004	0.000	0.000	0.000
142	G	92	ALA	0	0.074	-0.101	107.521	0.000	0.000	0.000	0.000	0.000
143	G	92	ALA	0	-0.099	0.096	107.350	0.000	0.000	0.000	0.000	0.000
144	G	93	GLU	0	0.049	-0.127	109.034	0.000	0.000	0.000	0.000	0.000
145	G	93	GLU	-1	-0.972	-0.833	109.697	0.003	0.003	0.000	0.000	0.000
146	G	94	ALA	0	0.067	-0.140	111.078	0.000	0.000	0.000	0.000	0.000
147	G	94	ALA	0	-0.044	0.143	111.195	0.000	0.000	0.000	0.000	0.000
148	G	95	GLU	0	0.018	-0.161	111.884	0.000	0.000	0.000	0.000	0.000
149	G	95	GLU	-1	-1.010	-0.839	110.374	0.004	0.004	0.000	0.000	0.000
150	G	96	ALA	0	0.105	-0.099	113.335	0.000	0.000	0.000	0.000	0.000
151	G	96	ALA	0	-0.117	0.098	113.650	0.000	0.000	0.000	0.000	0.000
152	G	97	LYS	0	0.027	-0.136	115.106	0.000	0.000	0.000	0.000	0.000
153	G	97	LYS	1	0.888	1.087	116.095	-0.003	-0.003	0.000	0.000	0.000
154	G	98	ALA	0	0.110	-0.094	116.227	0.000	0.000	0.000	0.000	0.000
155	G	98	ALA	0	-0.070	0.113	115.815	0.000	0.000	0.000	0.000	0.000
156	G	99	VAL	0	-0.023	-0.130	117.604	0.000	0.000	0.000	0.000	0.000
157	G	99	VAL	0	-0.028	0.123	116.031	0.000	0.000	0.000	0.000	0.000
158	G	100	ARG	0	0.056	-0.089	119.020	0.000	0.000	0.000	0.000	0.000
159	G	100	ARG	1	0.912	1.055	116.345	-0.003	-0.003	0.000	0.000	0.000
160	G	101	GLU	0	0.099	-0.113	121.376	0.000	0.000	0.000	0.000	0.000
161	G	101	GLU	-1	-0.991	-0.829	121.287	0.003	0.003	0.000	0.000	0.000
162	G	102	LYS	0	0.069	-0.085	122.220	0.000	0.000	0.000	0.000	0.000
163	G	102	LYS	1	0.795	0.993	117.908	-0.003	-0.003	0.000	0.000	0.000
164	G	103	ALA	0	0.090	-0.090	123.572	0.000	0.000	0.000	0.000	0.000
165	G	103	ALA	0	-0.090	0.105	123.745	0.000	0.000	0.000	0.000	0.000
166	G	104	MET	0	0.031	-0.084	125.365	0.000	0.000	0.000	0.000	0.000
167	G	104	MET	0	-0.111	0.080	125.510	0.000	0.000	0.000	0.000	0.000
168	G	105	ALA	0	0.136	-0.086	127.466	0.000	0.000	0.000	0.000	0.000
169	G	105	ALA	0	-0.107	0.091	128.866	0.000	0.000	0.000	0.000	0.000
170	G	106	ARG	0	0.049	-0.090	128.912	0.000	0.000	0.000	0.000	0.000
171	G	106	ARG	1	0.795	1.046	128.667	-0.003	-0.003	0.000	0.000	0.000
172	G	107	LEU	0	0.133	-0.093	129.910	0.000	0.000	0.000	0.000	0.000
173	G	107	LEU	0	-0.087	0.111	128.274	0.000	0.000	0.000	0.000	0.000
174	G	108	ASP	0	0.169	-0.108	130.979	0.000	0.000	0.000	0.000	0.000
175	G	108	ASP	-1	-0.971	-0.827	134.939	0.003	0.003	0.000	0.000	0.000
176	G	109	GLU	0	-0.007	-0.138	133.890	0.000	0.000	0.000	0.000	0.000
177	G	109	GLU	-1	-0.922	-0.828	132.852	0.003	0.003	0.000	0.000	0.000
178	G	110	ALA	0	0.134	-0.077	131.042	0.000	0.000	0.000	0.000	0.000
179	G	110	ALA	0	-0.076	0.097	130.393	0.000	0.000	0.000	0.000	0.000
180	G	111	VAL	0	0.039	-0.134	132.419	0.000	0.000	0.000	0.000	0.000
181	G	111	VAL	0	-0.077	0.109	133.225	0.000	0.000	0.000	0.000	0.000
182	G	112	ALA	0	0.074	-0.102	134.693	0.000	0.000	0.000	0.000	0.000
183	G	112	ALA	0	-0.101	0.092	137.024	0.000	0.000	0.000	0.000	0.000
184	G	113	LEU	0	0.070	-0.102	134.641	0.000	0.000	0.000	0.000	0.000
185	G	113	LEU	0	-0.090	0.101	132.164	0.000	0.000	0.000	0.000	0.000
186	G	114	VAL	0	0.084	-0.082	134.579	0.000	0.000	0.000	0.000	0.000
187	G	114	VAL	0	-0.097	0.072	132.516	0.000	0.000	0.000	0.000	0.000
188	G	115	LEU	0	0.115	-0.062	135.505	0.000	0.000	0.000	0.000	0.000
189	G	115	LEU	0	-0.096	0.078	137.952	0.000	0.000	0.000	0.000	0.000
190	G	116	LYS	0	0.017	-0.115	138.928	0.000	0.000	0.000	0.000	0.000
191	G	116	LYS	1	0.892	1.058	139.356	-0.003	-0.003	0.000	0.000	0.000
192	G	117	GLU	0	0.089	-0.110	137.580	0.000	0.000	0.000	0.000	0.000
193	G	117	GLU	-1	-1.012	-0.841	136.345	0.003	0.003	0.000	0.000	0.000
194	G	118	VAL	0	0.022	-0.125	139.017	0.000	0.000	0.000	0.000	0.000
195	G	118	VAL	0	-0.110	0.068	137.332	0.000	0.000	0.000	0.000	0.000
196	G	119	LEU	0	0.009	-0.082	139.884	0.000	0.000	0.000	0.000	0.000
197	G	119	LEU	0	-0.125	0.061	142.458	0.000	0.000	0.000	0.000	0.000
198	G	120	PRO	0	-0.030	-0.096	141.740	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)