FMO DATABASE

FMODB ID: K2MG3

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	OptAll
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	-466310.389772
FMO2-HF: Nuclear repulsion	427243.271267
FMO2-HF: Total energy	-39067.118505
FMO2-MP2: Total energy	-39182.303868

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.
0.079	1.46	-0.013	-0.652	-0.716	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 : 0.055 / q_NPA : 0.006

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	-0.069	0.118	4.187	-0.159	0.131	0.000	-0.133	-0.157
4	G	23	ILE	0	0.085	-0.087	3.866	0.494	1.585	-0.013	-0.519	-0.559
5	G	23	ILE	0	-0.010	0.140	5.740	-0.010	-0.010	0.000	0.000	0.000
6	G	24	LYS	0	0.087	-0.074	6.296	-0.111	-0.111	0.000	0.000	0.000
7	G	24	LYS	1	0.919	1.064	8.636	0.156	0.156	0.000	0.000	0.000
8	G	25	SER	0	0.007	-0.093	7.674	-0.101	-0.101	0.000	0.000	0.000
9	G	25	SER	0	-0.054	0.053	6.347	0.067	0.067	0.000	0.000	0.000
10	G	26	LEU	0	0.116	-0.094	8.634	-0.210	-0.210	0.000	0.000	0.000
11	G	26	LEU	0	-0.076	0.125	9.381	0.066	0.066	0.000	0.000	0.000
12	G	27	ALA	0	0.156	-0.077	10.281	-0.117	-0.117	0.000	0.000	0.000
13	G	27	ALA	0	-0.090	0.103	11.083	0.003	0.003	0.000	0.000	0.000
14	G	28	GLU	0	0.027	-0.104	12.297	-0.034	-0.034	0.000	0.000	0.000
15	G	28	GLU	-1	-0.911	-0.831	12.419	0.120	0.120	0.000	0.000	0.000
16	G	29	LYS	0	0.056	-0.101	13.362	-0.058	-0.058	0.000	0.000	0.000
17	G	29	LYS	1	0.846	1.053	13.611	-0.070	-0.070	0.000	0.000	0.000
18	G	30	GLU	0	0.077	-0.128	14.590	-0.055	-0.055	0.000	0.000	0.000
19	G	30	GLU	-1	-1.003	-0.841	14.954	0.407	0.407	0.000	0.000	0.000
20	G	31	LYS	0	0.106	-0.080	16.490	-0.025	-0.025	0.000	0.000	0.000
21	G	31	LYS	1	0.773	1.010	14.810	-0.179	-0.179	0.000	0.000	0.000
22	G	32	GLN	0	0.163	-0.071	18.081	-0.015	-0.015	0.000	0.000	0.000
23	G	32	GLN	0	-0.099	0.090	16.886	-0.004	-0.004	0.000	0.000	0.000
24	G	33	LEU	0	0.037	-0.097	19.108	-0.027	-0.027	0.000	0.000	0.000
25	G	33	LEU	0	-0.097	0.083	17.632	-0.001	-0.001	0.000	0.000	0.000
26	G	34	LEU	0	0.101	-0.089	20.620	-0.018	-0.018	0.000	0.000	0.000
27	G	34	LEU	0	-0.068	0.116	21.018	0.003	0.003	0.000	0.000	0.000
28	G	35	GLU	0	0.091	-0.127	22.443	-0.006	-0.006	0.000	0.000	0.000
29	G	35	GLU	-1	-0.983	-0.833	22.016	0.080	0.080	0.000	0.000	0.000
30	G	36	ARG	0	0.111	-0.073	23.715	-0.012	-0.012	0.000	0.000	0.000
31	G	36	ARG	1	0.848	1.053	24.117	-0.048	-0.048	0.000	0.000	0.000
32	G	37	LEU	0	0.038	-0.125	25.035	-0.013	-0.013	0.000	0.000	0.000
33	G	37	LEU	0	-0.100	0.093	23.747	0.001	0.001	0.000	0.000	0.000
34	G	38	GLU	0	0.098	-0.102	26.631	-0.005	-0.005	0.000	0.000	0.000
35	G	38	GLU	-1	-0.956	-0.818	26.799	0.075	0.075	0.000	0.000	0.000
36	G	39	ALA	0	0.119	-0.097	28.267	-0.005	-0.005	0.000	0.000	0.000
37	G	39	ALA	0	-0.101	0.096	28.859	-0.001	-0.001	0.000	0.000	0.000
38	G	40	ALA	0	0.096	-0.083	29.503	-0.007	-0.007	0.000	0.000	0.000
39	G	40	ALA	0	-0.108	0.074	29.781	0.001	0.001	0.000	0.000	0.000
40	G	41	LYS	0	-0.024	-0.131	31.016	-0.005	-0.005	0.000	0.000	0.000
41	G	41	LYS	1	0.895	1.072	30.733	-0.077	-0.077	0.000	0.000	0.000
42	G	42	LYS	0	0.119	-0.044	32.708	-0.002	-0.002	0.000	0.000	0.000
43	G	42	LYS	1	0.772	1.012	30.116	-0.062	-0.062	0.000	0.000	0.000
44	G	43	GLU	0	0.055	-0.104	34.665	-0.001	-0.001	0.000	0.000	0.000
45	G	43	GLU	-1	-0.908	-0.791	35.970	0.024	0.024	0.000	0.000	0.000
46	G	44	ALA	0	0.169	-0.081	35.915	-0.004	-0.004	0.000	0.000	0.000
47	G	44	ALA	0	-0.118	0.076	36.066	0.001	0.001	0.000	0.000	0.000
48	G	45	GLU	0	0.110	-0.084	37.263	-0.003	-0.003	0.000	0.000	0.000
49	G	45	GLU	-1	-0.977	-0.832	37.286	0.042	0.042	0.000	0.000	0.000
50	G	46	GLU	0	0.121	-0.091	38.685	-0.002	-0.002	0.000	0.000	0.000
51	G	46	GLU	-1	-0.941	-0.826	38.994	0.031	0.031	0.000	0.000	0.000
52	G	47	ARG	0	0.033	-0.111	40.373	-0.003	-0.003	0.000	0.000	0.000
53	G	47	ARG	1	0.700	0.963	41.017	-0.023	-0.023	0.000	0.000	0.000
54	G	48	VAL	0	0.084	-0.090	41.746	-0.003	-0.003	0.000	0.000	0.000
55	G	48	VAL	0	-0.075	0.112	41.689	0.000	0.000	0.000	0.000	0.000
56	G	49	LYS	0	0.173	-0.089	43.303	-0.001	-0.001	0.000	0.000	0.000
57	G	49	LYS	1	0.705	0.989	41.202	-0.035	-0.035	0.000	0.000	0.000
58	G	50	ARG	0	0.045	-0.072	44.888	-0.001	-0.001	0.000	0.000	0.000
59	G	50	ARG	1	0.670	0.923	40.612	-0.024	-0.024	0.000	0.000	0.000
60	G	51	ALA	0	0.185	-0.052	46.555	-0.002	-0.002	0.000	0.000	0.000
61	G	51	ALA	0	-0.091	0.085	47.163	0.000	0.000	0.000	0.000	0.000
62	G	52	GLU	0	0.033	-0.136	48.094	-0.002	-0.002	0.000	0.000	0.000
63	G	52	GLU	-1	-1.002	-0.845	47.154	0.032	0.032	0.000	0.000	0.000
64	G	53	ALA	0	0.085	-0.086	49.443	-0.001	-0.001	0.000	0.000	0.000
65	G	53	ALA	0	-0.094	0.085	49.788	0.000	0.000	0.000	0.000	0.000
66	G	54	GLU	0	0.035	-0.109	50.824	-0.001	-0.001	0.000	0.000	0.000
67	G	54	GLU	-1	-0.891	-0.800	48.822	0.020	0.020	0.000	0.000	0.000
68	G	55	ALA	0	0.121	-0.099	52.438	-0.002	-0.002	0.000	0.000	0.000
69	G	55	ALA	0	-0.094	0.109	53.075	0.000	0.000	0.000	0.000	0.000
70	G	56	LYS	0	0.085	-0.087	53.900	-0.001	-0.001	0.000	0.000	0.000
71	G	56	LYS	1	0.693	0.958	54.381	-0.017	-0.017	0.000	0.000	0.000
72	G	57	ALA	0	0.133	-0.086	55.364	-0.001	-0.001	0.000	0.000	0.000
73	G	57	ALA	0	-0.098	0.098	55.807	0.000	0.000	0.000	0.000	0.000
74	G	58	LEU	0	0.071	-0.092	56.868	-0.001	-0.001	0.000	0.000	0.000
75	G	58	LEU	0	-0.097	0.089	57.294	0.000	0.000	0.000	0.000	0.000
76	G	59	LEU	0	0.033	-0.121	58.526	-0.001	-0.001	0.000	0.000	0.000
77	G	59	LEU	0	-0.071	0.099	57.612	0.000	0.000	0.000	0.000	0.000
78	G	60	GLU	0	0.097	-0.088	59.994	0.000	0.000	0.000	0.000	0.000
79	G	60	GLU	-1	-0.886	-0.785	58.478	0.016	0.016	0.000	0.000	0.000
80	G	61	GLU	0	0.123	-0.109	61.443	-0.001	-0.001	0.000	0.000	0.000
81	G	61	GLU	-1	-1.029	-0.851	61.968	0.011	0.011	0.000	0.000	0.000
82	G	62	ALA	0	0.105	-0.101	62.867	-0.001	-0.001	0.000	0.000	0.000
83	G	62	ALA	0	-0.113	0.097	63.186	0.000	0.000	0.000	0.000	0.000
84	G	63	GLU	0	0.063	-0.116	64.615	0.000	0.000	0.000	0.000	0.000
85	G	63	GLU	-1	-0.921	-0.789	64.881	0.014	0.014	0.000	0.000	0.000
86	G	64	ALA	0	0.068	-0.114	65.915	0.000	0.000	0.000	0.000	0.000
87	G	64	ALA	0	-0.056	0.125	66.121	0.000	0.000	0.000	0.000	0.000
88	G	65	LYS	0	0.061	-0.105	67.271	-0.001	-0.001	0.000	0.000	0.000
89	G	65	LYS	1	0.835	1.064	67.676	-0.010	-0.010	0.000	0.000	0.000
90	G	66	ALA	0	0.098	-0.125	68.771	-0.001	-0.001	0.000	0.000	0.000
91	G	66	ALA	0	-0.058	0.131	69.183	0.000	0.000	0.000	0.000	0.000
92	G	67	LYS	0	0.115	-0.086	70.572	0.000	0.000	0.000	0.000	0.000
93	G	67	LYS	1	0.743	1.001	69.290	-0.013	-0.013	0.000	0.000	0.000
94	G	68	ALA	0	0.116	-0.118	71.823	0.000	0.000	0.000	0.000	0.000
95	G	68	ALA	0	-0.100	0.109	72.005	0.000	0.000	0.000	0.000	0.000
96	G	69	LEU	0	0.020	-0.132	73.188	-0.001	-0.001	0.000	0.000	0.000
97	G	69	LEU	0	-0.127	0.085	72.313	0.000	0.000	0.000	0.000	0.000
98	G	70	GLU	0	0.065	-0.142	74.914	0.000	0.000	0.000	0.000	0.000
99	G	70	GLU	-1	-0.837	-0.772	74.667	0.011	0.011	0.000	0.000	0.000
100	G	71	ALA	0	0.045	-0.064	76.525	0.000	0.000	0.000	0.000	0.000
101	G	71	ALA	0	-0.057	0.109	76.895	0.000	0.000	0.000	0.000	0.000
102	G	72	GLN	0	0.066	-0.073	77.853	0.000	0.000	0.000	0.000	0.000
103	G	72	GLN	0	-0.097	0.083	75.673	0.000	0.000	0.000	0.000	0.000
104	G	73	TYR	0	0.055	-0.113	79.686	0.000	0.000	0.000	0.000	0.000
105	G	73	TYR	0	-0.088	0.097	78.291	0.000	0.000	0.000	0.000	0.000
106	G	74	ARG	0	0.197	-0.055	81.005	0.000	0.000	0.000	0.000	0.000
107	G	74	ARG	1	0.734	0.967	76.685	-0.010	-0.010	0.000	0.000	0.000
108	G	75	GLU	0	0.108	-0.084	82.726	0.000	0.000	0.000	0.000	0.000
109	G	75	GLU	-1	-0.960	-0.825	83.049	0.006	0.006	0.000	0.000	0.000
110	G	76	ARG	0	0.098	-0.061	84.012	0.000	0.000	0.000	0.000	0.000
111	G	76	ARG	1	0.742	0.992	80.247	-0.008	-0.008	0.000	0.000	0.000
112	G	77	GLU	0	0.113	-0.100	85.488	0.000	0.000	0.000	0.000	0.000
113	G	77	GLU	-1	-1.004	-0.848	84.668	0.009	0.009	0.000	0.000	0.000
114	G	78	ARG	0	0.114	-0.036	87.245	0.000	0.000	0.000	0.000	0.000
115	G	78	ARG	1	0.692	0.948	87.632	-0.006	-0.006	0.000	0.000	0.000
116	G	79	ALA	0	0.122	-0.119	88.632	0.000	0.000	0.000	0.000	0.000
117	G	79	ALA	0	-0.089	0.115	88.875	0.000	0.000	0.000	0.000	0.000
118	G	80	GLU	0	0.030	-0.144	89.805	0.000	0.000	0.000	0.000	0.000
119	G	80	GLU	-1	-1.002	-0.847	87.794	0.007	0.007	0.000	0.000	0.000
120	G	81	THR	0	-0.024	-0.113	91.332	0.000	0.000	0.000	0.000	0.000
121	G	81	THR	0	-0.063	0.049	90.976	0.000	0.000	0.000	0.000	0.000
122	G	82	GLU	0	0.075	-0.100	93.123	0.000	0.000	0.000	0.000	0.000
123	G	82	GLU	-1	-0.901	-0.795	93.145	0.006	0.006	0.000	0.000	0.000
124	G	83	ALA	0	0.111	-0.100	94.443	0.000	0.000	0.000	0.000	0.000
125	G	83	ALA	0	-0.077	0.114	94.569	0.000	0.000	0.000	0.000	0.000
126	G	84	LEU	0	0.059	-0.126	95.553	0.000	0.000	0.000	0.000	0.000
127	G	84	LEU	0	-0.106	0.106	95.015	0.000	0.000	0.000	0.000	0.000
128	G	85	LEU	0	0.052	-0.131	97.168	0.000	0.000	0.000	0.000	0.000
129	G	85	LEU	0	-0.077	0.114	96.429	0.000	0.000	0.000	0.000	0.000
130	G	86	ALA	0	0.061	-0.117	98.883	0.000	0.000	0.000	0.000	0.000
131	G	86	ALA	0	-0.063	0.116	99.507	0.000	0.000	0.000	0.000	0.000
132	G	87	ARG	0	0.099	-0.070	100.342	0.000	0.000	0.000	0.000	0.000
133	G	87	ARG	1	0.885	1.063	99.095	-0.005	-0.005	0.000	0.000	0.000
134	G	88	TYR	0	0.051	-0.106	101.520	0.000	0.000	0.000	0.000	0.000
135	G	88	TYR	0	-0.117	0.084	99.242	0.000	0.000	0.000	0.000	0.000
136	G	89	ARG	0	0.044	-0.082	103.298	0.000	0.000	0.000	0.000	0.000
137	G	89	ARG	1	0.917	1.047	101.078	-0.005	-0.005	0.000	0.000	0.000
138	G	90	GLU	0	0.127	-0.093	105.349	0.000	0.000	0.000	0.000	0.000
139	G	90	GLU	-1	-0.997	-0.841	104.313	0.005	0.005	0.000	0.000	0.000
140	G	91	ARG	0	0.107	-0.070	106.079	0.000	0.000	0.000	0.000	0.000
141	G	91	ARG	1	0.710	0.949	104.598	-0.005	-0.005	0.000	0.000	0.000
142	G	92	ALA	0	0.096	-0.099	107.242	0.000	0.000	0.000	0.000	0.000
143	G	92	ALA	0	-0.080	0.108	107.225	0.000	0.000	0.000	0.000	0.000
144	G	93	GLU	0	0.040	-0.118	108.949	0.000	0.000	0.000	0.000	0.000
145	G	93	GLU	-1	-1.009	-0.852	109.372	0.004	0.004	0.000	0.000	0.000
146	G	94	ALA	0	0.093	-0.119	110.919	0.000	0.000	0.000	0.000	0.000
147	G	94	ALA	0	-0.072	0.121	110.941	0.000	0.000	0.000	0.000	0.000
148	G	95	GLU	0	0.051	-0.133	111.542	0.000	0.000	0.000	0.000	0.000
149	G	95	GLU	-1	-0.879	-0.751	109.246	0.005	0.005	0.000	0.000	0.000
150	G	96	ALA	0	0.129	-0.100	112.966	0.000	0.000	0.000	0.000	0.000
151	G	96	ALA	0	-0.102	0.099	113.343	0.000	0.000	0.000	0.000	0.000
152	G	97	LYS	0	0.022	-0.125	114.857	0.000	0.000	0.000	0.000	0.000
153	G	97	LYS	1	0.763	1.001	115.920	-0.004	-0.004	0.000	0.000	0.000
154	G	98	ALA	0	0.131	-0.084	116.110	0.000	0.000	0.000	0.000	0.000
155	G	98	ALA	0	-0.081	0.099	115.683	0.000	0.000	0.000	0.000	0.000
156	G	99	VAL	0	-0.023	-0.133	117.307	0.000	0.000	0.000	0.000	0.000
157	G	99	VAL	0	-0.070	0.113	116.270	0.000	0.000	0.000	0.000	0.000
158	G	100	ARG	0	0.079	-0.077	118.884	0.000	0.000	0.000	0.000	0.000
159	G	100	ARG	1	0.903	1.055	115.547	-0.004	-0.004	0.000	0.000	0.000
160	G	101	GLU	0	0.121	-0.104	121.029	0.000	0.000	0.000	0.000	0.000
161	G	101	GLU	-1	-0.921	-0.777	120.304	0.004	0.004	0.000	0.000	0.000
162	G	102	LYS	0	0.070	-0.093	122.053	0.000	0.000	0.000	0.000	0.000
163	G	102	LYS	1	0.800	1.009	118.227	-0.004	-0.004	0.000	0.000	0.000
164	G	103	ALA	0	0.108	-0.067	123.372	0.000	0.000	0.000	0.000	0.000
165	G	103	ALA	0	-0.099	0.091	123.501	0.000	0.000	0.000	0.000	0.000
166	G	104	MET	0	0.059	-0.080	125.155	0.000	0.000	0.000	0.000	0.000
167	G	104	MET	0	-0.097	0.077	125.111	0.000	0.000	0.000	0.000	0.000
168	G	105	ALA	0	0.102	-0.091	127.241	0.000	0.000	0.000	0.000	0.000
169	G	105	ALA	0	-0.092	0.097	127.874	0.000	0.000	0.000	0.000	0.000
170	G	106	ARG	0	0.021	-0.116	128.799	0.000	0.000	0.000	0.000	0.000
171	G	106	ARG	1	0.707	0.973	128.247	-0.004	-0.004	0.000	0.000	0.000
172	G	107	LEU	0	0.126	-0.070	129.929	0.000	0.000	0.000	0.000	0.000
173	G	107	LEU	0	-0.087	0.104	128.091	0.000	0.000	0.000	0.000	0.000
174	G	108	ASP	0	0.110	-0.120	130.652	0.000	0.000	0.000	0.000	0.000
175	G	108	ASP	-1	-0.954	-0.834	134.207	0.003	0.003	0.000	0.000	0.000
176	G	109	GLU	0	0.027	-0.129	133.755	0.000	0.000	0.000	0.000	0.000
177	G	109	GLU	-1	-0.835	-0.764	132.921	0.004	0.004	0.000	0.000	0.000
178	G	110	ALA	0	0.134	-0.067	130.793	0.000	0.000	0.000	0.000	0.000
179	G	110	ALA	0	-0.075	0.097	130.256	0.000	0.000	0.000	0.000	0.000
180	G	111	VAL	0	0.033	-0.132	132.270	0.000	0.000	0.000	0.000	0.000
181	G	111	VAL	0	-0.085	0.112	132.482	0.000	0.000	0.000	0.000	0.000
182	G	112	ALA	0	0.106	-0.105	134.383	0.000	0.000	0.000	0.000	0.000
183	G	112	ALA	0	-0.073	0.110	137.202	0.000	0.000	0.000	0.000	0.000
184	G	113	LEU	0	0.104	-0.082	134.850	0.000	0.000	0.000	0.000	0.000
185	G	113	LEU	0	-0.087	0.108	132.365	0.000	0.000	0.000	0.000	0.000
186	G	114	VAL	0	0.124	-0.077	134.419	0.000	0.000	0.000	0.000	0.000
187	G	114	VAL	0	-0.087	0.094	132.288	0.000	0.000	0.000	0.000	0.000
188	G	115	LEU	0	0.036	-0.095	135.400	0.000	0.000	0.000	0.000	0.000
189	G	115	LEU	0	-0.099	0.078	137.527	0.000	0.000	0.000	0.000	0.000
190	G	116	LYS	0	-0.012	-0.140	138.449	0.000	0.000	0.000	0.000	0.000
191	G	116	LYS	1	0.784	0.997	139.218	-0.004	-0.004	0.000	0.000	0.000
192	G	117	GLU	0	0.132	-0.074	137.150	0.000	0.000	0.000	0.000	0.000
193	G	117	GLU	-1	-1.006	-0.856	135.692	0.004	0.004	0.000	0.000	0.000
194	G	118	VAL	0	-0.015	-0.130	138.635	0.000	0.000	0.000	0.000	0.000
195	G	118	VAL	0	-0.086	0.089	136.687	0.000	0.000	0.000	0.000	0.000
196	G	119	LEU	0	0.008	-0.091	139.286	0.000	0.000	0.000	0.000	0.000
197	G	119	LEU	0	-0.083	0.083	142.112	0.000	0.000	0.000	0.000	0.000
198	G	120	PRO	0	-0.011	-0.102	141.693	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)