FMO DATABASE

FMODB ID: YY492

Calculation Name: 3FFV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FFV

Chain ID: A

ChEMBL ID:

UniProt ID: P0A8U0

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptHSide
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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2008276.387557
FMO2-HF: Nuclear repulsion	1935610.124112
FMO2-HF: Total energy	-72666.263445
FMO2-MP2: Total energy	-72878.585585

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.
-0.836	1.093	-0.023	-0.82	-1.085	0.001

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 : -0.049 / q_NPA : -0.019

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	ASP	-1	-0.801	-0.893	3.823	0.161	2.090	-0.023	-0.820	-1.085	0.001
4	A	4	LEU	0	0.028	-0.015	6.060	-0.169	-0.169	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.036	-0.015	9.106	0.213	0.213	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.016	0.009	7.109	0.071	0.071	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.070	-0.046	9.031	-0.238	-0.238	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.027	0.020	10.651	0.155	0.155	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.017	0.001	12.288	0.103	0.103	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.971	0.994	8.796	1.919	1.919	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.842	-0.905	13.858	-1.001	-1.001	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.059	-0.035	16.250	0.092	0.092	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.030	-0.007	16.245	0.069	0.069	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.012	0.009	17.643	0.054	0.054	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.879	0.938	18.794	0.585	0.585	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.016	-0.014	21.649	0.055	0.055	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.023	-0.027	21.162	0.035	0.035	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.895	-0.937	23.244	-0.463	-0.463	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.056	-0.028	25.562	0.032	0.032	0.000	0.000	0.000	0.000
20	A	20	TRP	0	0.052	0.019	26.503	0.026	0.026	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.010	0.011	27.760	0.025	0.025	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.913	-0.954	29.567	-0.239	-0.239	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.963	-0.967	31.585	-0.189	-0.189	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.044	-0.027	32.045	0.020	0.020	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.732	0.862	32.356	0.242	0.242	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.047	-0.036	30.564	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.022	0.012	21.544	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.016	0.000	24.076	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.005	0.003	27.330	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.032	-0.021	28.136	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.855	-0.944	30.172	-0.168	-0.168	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.984	-0.991	30.032	-0.190	-0.190	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.021	-0.002	25.153	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.068	-0.020	29.175	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.014	-0.005	31.923	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.043	-0.014	26.512	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.017	-0.013	26.728	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.038	-0.005	21.798	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.024	-0.011	19.388	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.044	-0.007	20.190	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.014	0.009	22.186	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.037	0.002	25.174	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.040	-0.039	27.473	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.001	-0.004	30.983	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.027	-0.005	33.301	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.931	-0.981	36.551	-0.132	-0.132	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.956	-0.969	37.158	-0.148	-0.148	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.060	0.034	33.050	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.027	-0.015	27.918	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.007	0.019	28.874	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.022	-0.011	20.326	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.001	-0.007	19.919	0.025	0.025	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.003	0.004	16.434	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.034	-0.014	16.920	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.021	-0.024	12.667	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.012	0.029	11.134	0.083	0.083	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.069	-0.071	12.193	-0.073	-0.073	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.067	0.029	13.392	0.051	0.051	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.901	-0.944	11.611	-0.093	-0.093	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.050	-0.030	7.085	-0.069	-0.069	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.013	-0.013	8.495	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.032	0.005	11.114	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.055	0.009	12.304	0.032	0.032	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.056	-0.010	15.671	0.028	0.028	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.011	-0.001	18.113	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.831	-0.912	15.354	0.194	0.194	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.780	0.888	16.104	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.042	-0.012	21.068	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.055	-0.034	22.639	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.939	-0.965	22.334	0.145	0.145	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.066	-0.034	19.819	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.006	0.015	15.981	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.043	-0.027	14.713	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.009	-0.019	14.289	0.056	0.056	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.040	0.010	9.420	-0.069	-0.069	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.014	0.005	10.351	-0.098	-0.098	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.031	0.024	12.076	-0.119	-0.119	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.005	0.010	9.967	-0.125	-0.125	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.017	-0.006	7.308	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.047	-0.017	9.584	-0.148	-0.148	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.013	-0.023	12.836	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.025	-0.001	9.882	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.015	-0.009	8.796	-0.262	-0.262	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.104	-0.079	9.836	-0.227	-0.227	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.036	-0.003	12.969	0.063	0.063	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.006	-0.029	16.536	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.064	0.023	19.017	0.030	0.030	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.873	-0.944	21.437	-0.309	-0.309	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.094	-0.035	18.344	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.077	0.067	23.932	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.000	-0.016	24.205	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.029	-0.036	26.327	0.028	0.028	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.013	0.018	23.679	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.014	-0.006	27.301	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.894	-0.954	30.418	-0.147	-0.147	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.089	-0.043	29.471	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.964	0.991	29.588	0.145	0.145	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.031	-0.011	24.130	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.041	0.018	25.774	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.079	-0.043	18.447	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.036	0.020	21.464	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.030	-0.018	15.938	-0.107	-0.107	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.023	-0.018	15.821	0.065	0.065	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.041	0.032	18.051	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.023	0.000	19.772	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.815	-0.886	17.772	-0.305	-0.305	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.807	-0.883	19.829	-0.134	-0.134	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.774	-0.880	21.942	-0.210	-0.210	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.016	0.012	14.254	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.767	0.868	19.563	0.150	0.150	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.829	0.893	21.736	0.188	0.188	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.004	0.015	18.752	0.021	0.021	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.047	0.009	16.855	0.051	0.051	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.848	-0.910	20.920	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.043	-0.039	24.430	0.023	0.023	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.000	0.010	18.863	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.009	0.009	22.384	0.021	0.021	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.014	-0.004	24.692	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.046	-0.023	24.647	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.040	0.021	21.665	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.003	0.001	26.353	0.014	0.014	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.018	-0.009	29.333	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.039	0.008	26.545	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.991	1.012	28.589	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.890	0.947	30.840	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.030	-0.011	33.651	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.898	0.956	32.699	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.045	-0.016	30.801	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.014	-0.002	28.034	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.021	0.022	23.797	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.082	-0.070	22.862	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.032	0.019	17.801	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.048	0.025	21.027	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.028	-0.009	18.218	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.019	0.008	20.996	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.036	0.031	24.076	0.019	0.019	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.048	-0.042	27.779	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.877	-0.930	30.847	-0.135	-0.135	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.891	-0.946	34.308	-0.105	-0.105	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.891	-0.949	34.098	-0.078	-0.078	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.039	-0.022	33.936	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.785	-0.846	31.609	-0.071	-0.071	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.016	0.013	26.913	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.004	0.006	23.273	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.015	-0.030	22.460	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.003	0.021	17.281	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.073	-0.048	20.551	0.029	0.029	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.032	-0.005	18.637	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.055	-0.013	20.271	0.030	0.030	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.042	-0.057	21.164	0.028	0.028	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.025	0.021	17.963	0.020	0.020	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.865	-0.884	18.744	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.006	0.005	19.823	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.893	0.955	25.753	0.098	0.098	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.840	-0.889	26.665	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.002	-0.008	30.313	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.029	0.005	29.012	0.012	0.012	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.006	-0.010	32.628	0.003	0.003	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.043	-0.017	34.052	0.007	0.007	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.853	0.894	33.262	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.808	0.898	32.895	0.070	0.070	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.889	0.939	27.817	0.024	0.024	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.009	-0.005	29.998	0.007	0.007	0.000	0.000	0.000	0.000
164	A	165	HIS	0	-0.052	-0.033	24.247	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.043	-0.013	25.279	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.015	0.006	21.904	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.007	-0.041	20.154	0.032	0.032	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.038	-0.010	16.405	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.047	0.020	13.754	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.055	0.029	13.457	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.859	-0.902	15.323	-0.204	-0.204	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.040	0.008	18.728	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.019	0.007	14.745	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.004	-0.012	15.162	-0.054	-0.054	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.041	-0.009	19.335	0.019	0.019	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.056	-0.001	20.404	0.031	0.031	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.897	0.962	23.280	0.240	0.240	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.039	0.016	24.092	0.015	0.015	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.046	-0.012	26.148	0.020	0.020	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.030	0.022	28.646	0.000	0.000	0.000	0.000	0.000	0.000

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