FMO DATABASE

FMODB ID: 492GN

Calculation Name: 4UOS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UOS

Chain ID: A

ChEMBL ID:

UniProt ID:

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2049091.029072
FMO2-HF: Nuclear repulsion	1969527.434507
FMO2-HF: Total energy	-79563.594566
FMO2-MP2: Total energy	-79783.802614

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
4.276	7.351	0.26	-1.418	-1.919	0.003

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.023

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	2	ASN	0	-0.014	-0.020	3.621	-0.226	1.468	-0.001	-0.923	-0.770	0.003
4	A	3	GLU	-1	-0.879	-0.956	2.496	-0.996	-0.099	0.262	-0.384	-0.776	0.000
5	A	4	GLU	-1	-0.853	-0.934	3.957	-3.679	-3.195	-0.001	-0.111	-0.373	0.000
6	A	5	VAL	0	0.002	0.004	5.703	1.207	1.207	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.920	0.966	7.536	1.021	1.021	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.923	0.959	6.736	1.467	1.467	0.000	0.000	0.000	0.000
9	A	8	MET	0	0.021	0.005	9.247	0.378	0.378	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.014	0.001	11.798	0.238	0.238	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.943	-0.976	11.702	-0.577	-0.577	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.878	0.942	11.808	0.891	0.891	0.000	0.000	0.000	0.000
13	A	12	MET	0	-0.025	-0.002	15.519	0.062	0.062	0.000	0.000	0.000	0.000
14	A	13	ILE	0	-0.010	-0.013	17.266	0.062	0.062	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.903	-0.943	18.259	-0.249	-0.249	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.931	-0.974	19.750	-0.290	-0.290	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.036	-0.025	21.698	0.036	0.036	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.982	1.002	22.973	0.233	0.233	0.000	0.000	0.000	0.000
19	A	18	LYS	1	1.018	1.021	23.959	0.277	0.277	0.000	0.000	0.000	0.000
20	A	19	MET	0	-0.148	-0.077	25.749	0.018	0.018	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.027	0.018	26.868	0.016	0.016	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.885	-0.937	27.473	-0.166	-0.166	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.888	0.936	27.400	0.224	0.224	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.021	-0.012	31.863	0.010	0.010	0.000	0.000	0.000	0.000
25	A	24	ILE	0	0.050	0.026	32.057	0.009	0.009	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.949	0.983	34.525	0.119	0.119	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.939	0.978	34.279	0.153	0.153	0.000	0.000	0.000	0.000
28	A	27	VAL	0	0.008	0.002	37.838	0.006	0.006	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.903	0.948	39.171	0.087	0.087	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.874	-0.949	39.229	-0.096	-0.096	0.000	0.000	0.000	0.000
31	A	30	MET	0	-0.081	-0.042	42.109	0.003	0.003	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.037	0.020	42.770	0.004	0.004	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.849	-0.908	44.209	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.903	0.950	44.261	0.087	0.087	0.000	0.000	0.000	0.000
35	A	34	MET	0	-0.003	-0.027	48.290	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	ILE	0	-0.001	-0.010	48.751	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.940	0.971	50.993	0.061	0.061	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.900	-0.957	52.693	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.017	-0.002	53.904	0.002	0.002	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.935	0.971	55.520	0.046	0.046	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.950	0.979	57.028	0.051	0.051	0.000	0.000	0.000	0.000
42	A	41	MET	0	-0.029	-0.013	57.324	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.000	-0.005	59.146	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.962	-0.980	60.209	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	44	ASN	0	-0.099	-0.047	63.264	0.002	0.002	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.004	0.017	65.337	0.001	0.001	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.894	-0.951	62.970	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.818	-0.907	65.532	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.067	0.009	63.436	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.907	-0.952	62.370	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.858	0.939	61.385	0.045	0.045	0.000	0.000	0.000	0.000
52	A	51	ILE	0	0.019	0.000	58.578	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.009	-0.005	57.885	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.924	0.973	56.986	0.053	0.053	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.937	0.980	54.192	0.059	0.059	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.034	0.013	53.354	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.982	0.983	52.156	0.056	0.056	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.969	-0.975	51.446	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	58	MET	0	0.012	0.029	49.307	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.003	0.005	47.589	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.831	-0.911	46.768	-0.092	-0.092	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.937	0.960	45.932	0.075	0.075	0.000	0.000	0.000	0.000
63	A	62	ILE	0	-0.016	-0.006	42.266	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.020	0.011	41.908	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.850	0.913	41.386	0.088	0.088	0.000	0.000	0.000	0.000
66	A	65	MET	0	0.021	0.027	38.437	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.023	-0.020	37.060	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	67	ILE	0	0.006	-0.003	36.495	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.873	-0.919	35.584	-0.152	-0.152	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.053	-0.056	33.402	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.016	0.012	31.900	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.906	-0.951	31.328	-0.168	-0.168	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.871	0.929	29.804	0.166	0.166	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.003	0.002	26.541	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.019	0.006	26.406	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.934	0.976	26.740	0.216	0.216	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.968	0.988	21.568	0.360	0.360	0.000	0.000	0.000	0.000
78	A	77	ALA	0	0.008	0.000	22.153	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.976	0.976	21.704	0.235	0.235	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.892	-0.940	22.196	-0.360	-0.360	0.000	0.000	0.000	0.000
81	A	80	MET	0	-0.082	-0.046	17.803	-0.059	-0.059	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.040	0.019	17.380	-0.070	-0.070	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.948	-0.976	17.953	-0.523	-0.523	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.950	0.977	15.662	0.547	0.547	0.000	0.000	0.000	0.000
85	A	84	ILE	0	0.008	0.008	12.875	-0.097	-0.097	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.018	0.011	13.592	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.952	0.968	14.825	0.679	0.679	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.800	0.888	5.871	3.157	3.157	0.000	0.000	0.000	0.000
89	A	88	VAL	0	0.015	-0.006	10.726	-0.078	-0.078	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.888	0.958	12.190	0.548	0.548	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.890	-0.934	8.609	-1.436	-1.436	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.042	-0.031	7.462	0.054	0.054	0.000	0.000	0.000	0.000
93	A	92	GLY	0	0.012	0.018	11.480	0.094	0.094	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.016	-0.005	15.279	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.930	-0.961	18.666	-0.237	-0.237	0.000	0.000	0.000	0.000
96	A	95	ASN	0	0.043	0.035	15.104	0.057	0.057	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.815	-0.935	18.550	-0.265	-0.265	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.853	-0.914	19.276	-0.208	-0.208	0.000	0.000	0.000	0.000
99	A	98	VAL	0	0.019	-0.001	14.815	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.950	0.985	18.008	0.242	0.242	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.933	0.973	20.453	0.207	0.207	0.000	0.000	0.000	0.000
102	A	101	MET	0	-0.108	-0.051	18.612	0.019	0.019	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.031	0.018	16.580	0.008	0.008	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.891	-0.952	20.636	-0.247	-0.247	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.946	0.969	24.156	0.227	0.227	0.000	0.000	0.000	0.000
106	A	105	MET	0	-0.057	-0.010	18.349	0.006	0.006	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.004	-0.015	22.541	0.012	0.012	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.895	-0.947	25.084	-0.167	-0.167	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.870	-0.931	26.274	-0.164	-0.164	0.000	0.000	0.000	0.000
110	A	109	ILE	0	-0.027	-0.003	23.225	0.011	0.011	0.000	0.000	0.000	0.000
111	A	110	LYS	1	0.949	0.977	27.776	0.185	0.185	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.925	0.960	30.583	0.169	0.169	0.000	0.000	0.000	0.000
113	A	112	MET	0	-0.068	-0.040	30.365	0.017	0.017	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.009	0.003	29.382	0.009	0.009	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.893	-0.947	33.206	-0.138	-0.138	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.880	0.951	35.748	0.118	0.118	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.020	0.000	35.331	0.008	0.008	0.000	0.000	0.000	0.000
118	A	117	ILE	0	0.033	0.025	36.527	0.007	0.007	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.938	0.971	39.254	0.103	0.103	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.945	0.953	39.617	0.098	0.098	0.000	0.000	0.000	0.000
121	A	120	VAL	0	0.041	0.033	39.766	0.005	0.005	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.968	0.992	42.593	0.089	0.089	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.933	-0.970	45.226	-0.073	-0.073	0.000	0.000	0.000	0.000
124	A	123	MET	0	0.033	0.006	43.863	0.002	0.002	0.000	0.000	0.000	0.000
125	A	124	LEU	0	-0.004	0.004	44.899	0.003	0.003	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.945	-0.977	48.240	-0.069	-0.069	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.828	0.916	49.882	0.068	0.068	0.000	0.000	0.000	0.000
128	A	127	MET	0	0.027	0.020	49.359	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	ILE	0	0.002	0.002	51.951	0.002	0.002	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.929	0.956	54.275	0.055	0.055	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.908	-0.953	54.920	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	131	ILE	0	-0.007	-0.003	53.678	0.002	0.002	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.945	0.970	57.566	0.048	0.048	0.000	0.000	0.000	0.000
134	A	133	LYS	1	0.944	0.979	59.931	0.044	0.044	0.000	0.000	0.000	0.000
135	A	134	MET	0	-0.108	-0.044	58.475	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.010	0.002	60.383	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.966	-0.979	63.501	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	137	ASN	0	-0.065	-0.047	63.763	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.040	0.036	66.591	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.912	-0.953	61.870	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.824	-0.911	63.376	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	141	SER	0	0.030	-0.011	60.931	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.910	-0.948	59.336	-0.037	-0.037	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.929	0.958	58.331	0.034	0.034	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.031	0.018	57.514	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	145	LEU	0	0.000	-0.010	55.032	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	146	LYS	1	0.918	0.971	53.801	0.039	0.039	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.927	0.965	53.019	0.044	0.044	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.022	0.011	52.341	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.972	0.977	48.548	0.050	0.050	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.924	-0.964	48.164	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	151	MET	0	-0.057	-0.030	47.793	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	ALA	0	0.020	0.016	46.111	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.873	-0.944	41.839	-0.081	-0.081	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.911	0.949	42.819	0.055	0.055	0.000	0.000	0.000	0.000
156	A	155	ILE	0	0.007	0.009	41.755	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	156	LEU	0	0.006	0.001	38.556	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.968	0.977	38.283	0.065	0.065	0.000	0.000	0.000	0.000
159	A	158	MET	0	-0.033	0.010	37.888	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	159	VAL	0	-0.030	-0.024	34.926	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	160	ILE	0	0.031	0.015	33.516	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.871	-0.929	32.955	-0.102	-0.102	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.060	-0.056	32.902	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	163	ALA	0	0.017	0.009	29.970	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.886	-0.943	28.504	-0.135	-0.135	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.898	0.952	27.997	0.103	0.103	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.034	-0.008	25.802	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	167	LEU	0	0.003	0.001	23.344	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	168	LYS	1	0.931	0.976	23.200	0.115	0.115	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.936	0.968	23.740	0.198	0.198	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.005	-0.001	21.231	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	171	LYS	1	1.013	0.998	18.296	0.183	0.183	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.886	-0.948	18.812	-0.185	-0.185	0.000	0.000	0.000	0.000
174	A	173	MET	0	-0.025	-0.028	20.016	0.004	0.004	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.020	0.031	15.424	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.940	-0.963	15.285	-0.276	-0.276	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.859	0.921	15.751	0.260	0.260	0.000	0.000	0.000	0.000
178	A	177	ILE	0	0.011	0.005	14.169	0.015	0.015	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.021	0.006	8.781	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.934	0.975	11.596	0.156	0.156	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.843	0.895	13.537	0.286	0.286	0.000	0.000	0.000	0.000
182	A	181	VAL	0	-0.006	0.005	9.013	0.015	0.015	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.919	0.945	8.094	0.256	0.256	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.937	-0.965	10.251	-0.077	-0.077	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.057	-0.015	11.591	0.031	0.031	0.000	0.000	0.000	0.000
186	A	185	GLY	0	-0.014	0.017	9.603	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	VAL	0	0.001	-0.004	10.598	0.033	0.033	0.000	0.000	0.000	0.000
188	A	187	GLY	0	-0.003	0.007	11.049	0.067	0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)