FMO DATABASE

FMODB ID: J2JL9

Calculation Name: 2DX5-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2DX5

Chain ID: A

ChEMBL ID:

UniProt ID: P0CH28

Base Structure: X-ray

Registration Date: 2025-07-10

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-834489.382214
FMO2-HF: Nuclear repulsion	792130.320785
FMO2-HF: Total energy	-42359.06143
FMO2-MP2: Total energy	-42481.863362

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:10:LEU)

Summations of interaction energy for fragment #1(A:10:LEU)

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.
-7.371	-3.756	0.304	-1.873	-2.049	0.002

Interaction energy analysis for fragmet #1(A:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : -0.011

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].
4	A	11	LEU	0	-0.088	0.087	2.714	-0.328	0.601	0.327	-0.433	-0.824	0.001
5	A	12	GLU	0	0.109	-0.069	3.826	-1.166	0.693	-0.022	-1.043	-0.794	-0.001
6	A	12	GLU	-1	-0.937	-0.848	6.240	-2.695	-2.695	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.140	-0.070	6.827	0.318	0.318	0.000	0.000	0.000	0.000
8	A	13	ILE	0	-0.079	0.095	9.641	0.007	0.007	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.001	-0.074	9.982	-0.062	-0.062	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.110	0.044	13.291	0.045	0.045	0.000	0.000	0.000	0.000
11	A	15	GLU	0	0.148	-0.102	8.917	0.081	0.081	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.805	-0.721	6.653	-0.918	-0.918	0.000	0.000	0.000	0.000
13	A	16	THR	0	-0.074	-0.108	8.539	0.070	0.070	0.000	0.000	0.000	0.000
14	A	16	THR	0	0.001	0.085	10.241	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.172	-0.071	8.331	-0.103	-0.103	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.114	0.085	6.623	0.099	0.099	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.065	-0.103	8.991	-0.104	-0.104	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.106	0.113	11.925	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.007	-0.148	11.760	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.016	0.111	13.852	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.150	-0.075	10.809	0.048	0.048	0.000	0.000	0.000	0.000
22	A	20	GLN	0	-0.092	0.104	7.713	-0.206	-0.206	0.000	0.000	0.000	0.000
23	A	21	GLN	0	0.082	-0.094	11.646	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	21	GLN	0	-0.091	0.108	15.455	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	22	ARG	0	0.031	-0.091	13.924	0.045	0.045	0.000	0.000	0.000	0.000
26	A	22	ARG	1	0.779	0.982	14.050	-0.490	-0.490	0.000	0.000	0.000	0.000
27	A	23	GLY	0	0.041	-0.085	15.735	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	24	VAL	0	0.048	0.003	16.732	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	24	VAL	0	-0.073	0.120	15.786	0.002	0.002	0.000	0.000	0.000	0.000
30	A	25	ARG	0	0.134	-0.097	17.842	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	25	ARG	1	0.790	1.018	20.984	-0.108	-0.108	0.000	0.000	0.000	0.000
32	A	26	VAL	0	0.062	-0.110	17.647	0.023	0.023	0.000	0.000	0.000	0.000
33	A	26	VAL	0	-0.033	0.139	15.517	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	27	TYR	0	0.047	-0.090	19.012	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	27	TYR	0	-0.126	0.044	22.378	0.014	0.014	0.000	0.000	0.000	0.000
36	A	28	ASP	0	0.131	-0.021	21.827	0.001	0.001	0.000	0.000	0.000	0.000
37	A	28	ASP	-1	-0.962	-0.851	21.861	-0.109	-0.109	0.000	0.000	0.000	0.000
38	A	29	GLY	0	0.068	-0.076	23.346	0.004	0.004	0.000	0.000	0.000	0.000
39	A	30	GLU	0	0.035	-0.049	26.540	0.010	0.010	0.000	0.000	0.000	0.000
40	A	30	GLU	-1	-0.820	-0.767	29.732	0.010	0.010	0.000	0.000	0.000	0.000
41	A	31	GLU	0	-0.024	-0.140	26.387	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	31	GLU	-1	-0.865	-0.779	24.631	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	32	LYS	0	0.146	-0.028	27.857	0.012	0.012	0.000	0.000	0.000	0.000
44	A	32	LYS	1	0.889	1.043	30.436	0.009	0.009	0.000	0.000	0.000	0.000
45	A	33	ILE	0	-0.061	-0.140	27.130	0.001	0.001	0.000	0.000	0.000	0.000
46	A	33	ILE	0	-0.054	0.082	26.638	0.001	0.001	0.000	0.000	0.000	0.000
47	A	34	LYS	0	0.117	-0.086	24.463	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	34	LYS	1	0.736	0.968	23.150	0.070	0.070	0.000	0.000	0.000	0.000
49	A	35	PHE	0	0.122	0.015	21.582	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	35	PHE	0	-0.153	0.001	21.261	0.007	0.007	0.000	0.000	0.000	0.000
51	A	36	ASP	0	0.122	-0.125	17.659	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	36	ASP	-1	-0.919	-0.767	16.736	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	37	ALA	0	0.101	-0.090	18.085	0.020	0.020	0.000	0.000	0.000	0.000
54	A	37	ALA	0	-0.124	0.075	19.199	0.001	0.001	0.000	0.000	0.000	0.000
55	A	38	GLY	0	0.004	-0.115	14.409	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	39	THR	0	-0.033	0.017	12.425	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	39	THR	0	-0.076	0.051	10.305	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	40	LEU	0	0.213	-0.081	10.911	0.142	0.142	0.000	0.000	0.000	0.000
59	A	40	LEU	0	-0.118	0.100	12.086	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	41	LEU	0	0.070	-0.113	8.350	-0.120	-0.120	0.000	0.000	0.000	0.000
61	A	41	LEU	0	-0.187	0.071	5.444	0.323	0.323	0.000	0.000	0.000	0.000
62	A	42	LEU	0	0.164	-0.088	9.382	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	42	LEU	0	-0.100	0.102	12.733	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	43	SER	0	-0.038	-0.087	8.880	0.287	0.287	0.000	0.000	0.000	0.000
65	A	43	SER	0	-0.069	0.009	8.216	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	44	THR	0	0.086	-0.084	10.221	-0.085	-0.085	0.000	0.000	0.000	0.000
67	A	44	THR	0	-0.071	0.071	11.736	0.031	0.031	0.000	0.000	0.000	0.000
68	A	45	HIS	0	0.096	-0.071	10.974	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	45	HIS	0	-0.061	0.098	10.556	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	46	ARG	0	0.100	-0.064	8.957	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	46	ARG	1	0.711	0.960	3.801	3.283	3.597	-0.001	-0.197	-0.117	0.001
72	A	47	LEU	0	0.153	-0.065	10.398	0.224	0.224	0.000	0.000	0.000	0.000
73	A	47	LEU	0	-0.126	0.069	12.531	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	48	ILE	0	0.070	-0.071	6.919	-0.410	-0.410	0.000	0.000	0.000	0.000
75	A	48	ILE	0	-0.089	0.070	4.701	0.097	0.176	-0.001	-0.014	-0.064	0.000
76	A	49	TRP	0	0.082	-0.095	8.032	0.332	0.332	0.000	0.000	0.000	0.000
77	A	49	TRP	0	-0.088	0.086	10.387	0.048	0.048	0.000	0.000	0.000	0.000
78	A	50	ARG	0	0.093	-0.050	8.085	-0.418	-0.418	0.000	0.000	0.000	0.000
79	A	50	ARG	1	0.872	1.034	3.659	-4.979	-4.625	0.004	-0.175	-0.183	0.001
80	A	51	ASP	0	0.056	-0.117	8.936	0.155	0.155	0.000	0.000	0.000	0.000
81	A	51	ASP	-1	-0.819	-0.764	12.027	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	52	GLN	0	0.176	-0.068	12.157	0.093	0.093	0.000	0.000	0.000	0.000
83	A	52	GLN	0	-0.141	0.053	16.342	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	53	LYS	0	-0.055	-0.123	14.899	0.044	0.044	0.000	0.000	0.000	0.000
85	A	53	LYS	1	0.767	0.987	15.936	0.053	0.053	0.000	0.000	0.000	0.000
86	A	54	ASN	0	0.137	-0.031	11.745	-0.066	-0.066	0.000	0.000	0.000	0.000
87	A	54	ASN	0	-0.081	0.055	11.644	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	55	ASN	0	0.095	-0.042	11.540	-0.095	-0.095	0.000	0.000	0.000	0.000
89	A	55	ASN	0	-0.096	0.036	15.488	0.019	0.019	0.000	0.000	0.000	0.000
90	A	56	GLU	0	0.134	-0.065	11.760	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	56	GLU	-1	-1.016	-0.866	12.906	-0.247	-0.247	0.000	0.000	0.000	0.000
92	A	57	CYS	0	0.115	-0.163	9.275	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	57	CYS	0	-0.146	0.070	8.372	0.148	0.148	0.000	0.000	0.000	0.000
94	A	58	CYS	0	-0.042	-0.078	5.514	-0.057	-0.031	-0.002	-0.001	-0.023	0.000
95	A	58	CYS	0	-0.172	0.078	4.815	0.269	0.323	-0.001	-0.010	-0.044	0.000
96	A	59	MET	0	0.160	-0.016	6.939	-0.528	-0.528	0.000	0.000	0.000	0.000
97	A	59	MET	0	-0.145	0.055	10.235	0.003	0.003	0.000	0.000	0.000	0.000
98	A	60	ALA	0	0.210	-0.060	8.271	-0.333	-0.333	0.000	0.000	0.000	0.000
99	A	60	ALA	0	-0.094	0.076	11.554	0.043	0.043	0.000	0.000	0.000	0.000
100	A	61	ILE	0	-0.028	-0.154	8.507	0.101	0.101	0.000	0.000	0.000	0.000
101	A	61	ILE	0	-0.035	0.113	6.417	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	62	PRO	0	0.009	-0.100	9.761	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	63	LEU	0	-0.002	-0.026	13.051	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	63	LEU	0	-0.090	0.115	12.834	0.005	0.005	0.000	0.000	0.000	0.000
105	A	64	SER	0	0.177	-0.060	14.603	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	64	SER	0	-0.018	0.072	14.912	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	65	GLN	0	0.006	-0.110	16.871	0.025	0.025	0.000	0.000	0.000	0.000
108	A	65	GLN	0	-0.070	0.094	16.382	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	66	ILE	0	0.077	-0.058	17.741	0.009	0.009	0.000	0.000	0.000	0.000
110	A	66	ILE	0	-0.147	0.080	16.558	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	67	VAL	0	0.073	-0.092	19.391	0.012	0.012	0.000	0.000	0.000	0.000
112	A	67	VAL	0	-0.094	0.111	23.214	0.002	0.002	0.000	0.000	0.000	0.000
113	A	68	PHE	0	0.130	-0.123	23.110	0.008	0.008	0.000	0.000	0.000	0.000
114	A	68	PHE	0	-0.069	0.111	25.785	0.000	0.000	0.000	0.000	0.000	0.000
115	A	69	ILE	0	-0.029	-0.102	22.220	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	69	ILE	0	-0.036	0.094	20.086	0.002	0.002	0.000	0.000	0.000	0.000
117	A	70	GLU	0	0.108	-0.091	23.502	0.003	0.003	0.000	0.000	0.000	0.000
118	A	70	GLU	-1	-0.933	-0.831	26.309	0.003	0.003	0.000	0.000	0.000	0.000
119	A	71	GLU	0	0.087	-0.105	25.012	0.007	0.007	0.000	0.000	0.000	0.000
120	A	71	GLU	-1	-0.943	-0.831	25.729	0.107	0.107	0.000	0.000	0.000	0.000
121	A	72	GLN	0	0.082	-0.070	27.262	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	72	GLN	0	-0.120	0.058	27.918	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	73	ALA	0	-0.050	-0.130	28.848	0.000	0.000	0.000	0.000	0.000	0.000
124	A	73	ALA	0	0.044	0.030	30.743	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	81	LYS	0	0.115	0.055	24.063	0.006	0.006	0.000	0.000	0.000	0.000
126	A	81	LYS	1	0.784	0.994	24.319	-0.069	-0.069	0.000	0.000	0.000	0.000
127	A	82	ILE	0	0.118	-0.101	22.090	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	82	ILE	0	-0.128	0.105	20.032	0.007	0.007	0.000	0.000	0.000	0.000
129	A	83	VAL	0	0.051	-0.122	21.882	0.004	0.004	0.000	0.000	0.000	0.000
130	A	83	VAL	0	-0.036	0.118	24.472	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	84	VAL	0	0.048	-0.102	19.736	0.013	0.013	0.000	0.000	0.000	0.000
132	A	84	VAL	0	-0.079	0.092	17.920	0.000	0.000	0.000	0.000	0.000	0.000
133	A	85	HIS	0	0.085	-0.080	21.272	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	85	HIS	0	-0.123	0.079	24.267	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	86	LEU	0	0.113	-0.127	18.826	0.007	0.007	0.000	0.000	0.000	0.000
136	A	86	LEU	0	-0.075	0.100	17.073	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	87	HIS	0	-0.017	-0.092	19.956	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	87	HIS	0	0.029	0.016	21.456	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	101	SER	0	0.093	0.048	32.301	0.000	0.000	0.000	0.000	0.000	0.000
140	A	101	SER	0	-0.041	0.046	31.724	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	102	LYS	0	0.027	-0.109	27.627	0.004	0.004	0.000	0.000	0.000	0.000
142	A	102	LYS	1	0.894	1.071	26.245	0.150	0.150	0.000	0.000	0.000	0.000
143	A	103	ASN	0	0.023	-0.077	26.333	0.005	0.005	0.000	0.000	0.000	0.000
144	A	103	ASN	0	-0.069	0.072	23.251	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	104	SER	0	0.076	-0.088	25.271	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	104	SER	0	-0.010	0.086	26.911	0.006	0.006	0.000	0.000	0.000	0.000
147	A	105	TYR	0	0.018	-0.070	22.656	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	105	TYR	0	-0.073	0.052	23.499	0.005	0.005	0.000	0.000	0.000	0.000
149	A	106	ILE	0	0.036	-0.063	19.946	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	106	ILE	0	-0.048	0.098	16.965	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	107	ARG	0	0.073	-0.105	21.418	0.005	0.005	0.000	0.000	0.000	0.000
152	A	107	ARG	1	0.690	0.988	23.532	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	108	LEU	0	0.067	-0.153	19.215	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	108	LEU	0	-0.044	0.129	16.808	0.008	0.008	0.000	0.000	0.000	0.000
155	A	109	SER	0	0.080	-0.034	20.383	0.004	0.004	0.000	0.000	0.000	0.000
156	A	109	SER	0	-0.063	0.029	22.893	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	110	PHE	0	0.016	-0.112	20.607	0.012	0.012	0.000	0.000	0.000	0.000
158	A	110	PHE	0	-0.052	0.127	17.215	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	111	LYS	0	0.211	-0.037	21.652	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	111	LYS	1	0.802	1.023	22.279	-0.174	-0.174	0.000	0.000	0.000	0.000
161	A	112	GLU	0	0.066	-0.110	20.920	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	112	GLU	-1	-0.946	-0.809	19.086	0.380	0.380	0.000	0.000	0.000	0.000
163	A	113	HIS	0	0.057	-0.102	21.081	0.022	0.022	0.000	0.000	0.000	0.000
164	A	113	HIS	0	-0.076	0.107	23.026	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	114	GLY	0	0.089	-0.101	19.826	0.034	0.034	0.000	0.000	0.000	0.000
166	A	115	GLN	0	0.140	0.032	20.027	0.028	0.028	0.000	0.000	0.000	0.000
167	A	115	GLN	0	-0.077	0.090	22.616	0.018	0.018	0.000	0.000	0.000	0.000
168	A	116	ILE	0	-0.091	-0.132	22.462	0.006	0.006	0.000	0.000	0.000	0.000
169	A	116	ILE	0	-0.034	0.117	24.886	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	117	GLU	0	0.088	-0.149	20.980	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	117	GLU	-1	-0.937	-0.819	20.294	0.308	0.308	0.000	0.000	0.000	0.000
172	A	118	PHE	0	0.094	-0.113	18.043	0.014	0.014	0.000	0.000	0.000	0.000
173	A	118	PHE	0	-0.083	0.115	13.329	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	119	TYR	0	0.100	-0.095	18.899	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	119	TYR	0	-0.031	0.121	22.629	0.000	0.000	0.000	0.000	0.000	0.000
176	A	120	ARG	0	0.082	-0.086	21.606	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	120	ARG	1	0.732	1.003	22.200	-0.159	-0.159	0.000	0.000	0.000	0.000
178	A	121	ARG	0	0.079	-0.107	17.675	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	121	ARG	1	0.838	1.022	16.754	-0.254	-0.254	0.000	0.000	0.000	0.000
180	A	122	LEU	0	0.080	-0.083	17.221	0.011	0.011	0.000	0.000	0.000	0.000
181	A	122	LEU	0	-0.108	0.085	16.402	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	123	SER	0	0.073	-0.040	18.207	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	123	SER	0	-0.016	0.061	22.892	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	124	GLU	0	-0.033	-0.109	21.162	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	124	GLU	-1	-0.858	-0.796	20.293	0.181	0.181	0.000	0.000	0.000	0.000
186	A	125	GLU	0	0.118	-0.087	16.640	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	125	GLU	-1	-0.998	-0.848	14.599	0.200	0.200	0.000	0.000	0.000	0.000
188	A	126	MET	0	0.120	-0.128	17.890	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	126	MET	0	-0.156	0.093	18.324	0.002	0.002	0.000	0.000	0.000	0.000
190	A	127	THR	0	-0.013	-0.082	18.774	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	127	THR	0	-0.018	0.077	23.091	0.005	0.005	0.000	0.000	0.000	0.000
192	A	128	GLN	0	0.002	-0.102	20.952	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	128	GLN	0	-0.031	0.126	20.845	0.009	0.009	0.000	0.000	0.000	0.000
194	A	129	ARG	0	0.094	-0.115	17.833	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	129	ARG	1	0.831	1.091	14.749	0.225	0.225	0.000	0.000	0.000	0.000
196	A	130	ARG	0	-0.083	-0.143	18.970	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	130	ARG	1	0.918	0.971	20.243	0.088	0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)