FMO DATABASE

FMODB ID: NNK2Q

Calculation Name: 5CDK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CDK

Chain ID: A

ChEMBL ID:

UniProt ID: A8JE91

Base Structure: X-ray

Registration Date: 2023-09-23

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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1903268.869843
FMO2-HF: Nuclear repulsion	1832598.575754
FMO2-HF: Total energy	-70670.294088
FMO2-MP2: Total energy	-70875.90991

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:SER)

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

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.
-23.738	-10.408	5.402	-7.64	-11.085	-0.044

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.002	-0.014	2.695	-1.696	1.629	0.093	-1.576	-1.840	0.008
4	A	4	GLU	-1	-0.823	-0.906	6.359	0.020	0.020	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.817	0.919	8.687	-0.228	-0.228	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.069	0.055	9.388	-0.208	-0.208	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.091	-0.048	11.980	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.049	-0.036	14.033	0.077	0.077	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.014	0.001	16.655	0.036	0.036	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.041	0.025	18.322	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.035	0.012	20.078	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.004	-0.008	16.397	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.037	0.010	17.194	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.020	-0.003	17.153	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.805	-0.868	18.770	-0.235	-0.235	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.005	-0.017	20.229	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.911	-0.955	22.705	-0.114	-0.114	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.821	0.885	18.366	0.243	0.243	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.053	-0.006	19.013	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.014	0.009	14.446	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.028	-0.003	13.340	0.023	0.023	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.878	-0.932	12.655	-0.790	-0.790	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.004	-0.017	12.285	0.160	0.160	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.841	-0.928	11.832	-0.929	-0.929	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.042	-0.019	12.635	0.078	0.078	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.041	-0.009	10.721	0.131	0.131	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.945	0.972	11.566	0.398	0.398	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.018	-0.017	7.875	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.048	0.030	11.112	0.101	0.101	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	0.002	7.967	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.025	0.007	11.934	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.818	-0.896	14.541	0.402	0.402	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.861	0.917	15.674	-0.078	-0.078	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.820	0.895	17.488	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.014	-0.001	16.683	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.006	-0.003	20.603	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.041	-0.050	24.059	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.041	-0.002	23.257	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.921	0.959	24.341	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.764	-0.862	22.956	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.037	0.013	19.113	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.010	0.009	22.215	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.071	0.036	23.910	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.012	0.013	17.695	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.051	-0.029	19.596	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.935	-0.968	21.771	-0.133	-0.133	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.076	-0.060	21.373	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.002	-0.002	18.833	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.008	-0.009	20.540	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.912	0.963	23.678	0.146	0.146	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.020	-0.017	22.141	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.005	0.013	21.828	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.013	0.014	16.810	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.060	-0.026	14.733	0.040	0.040	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.025	0.012	13.912	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.009	-0.001	7.246	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.001	-0.004	11.585	0.055	0.055	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.032	-0.005	4.969	0.152	0.152	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.044	0.030	11.014	0.057	0.057	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.858	-0.905	13.908	0.201	0.201	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.838	-0.924	15.844	0.059	0.059	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.005	0.019	16.088	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.852	-0.925	18.808	0.026	0.026	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.016	-0.007	22.469	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.867	-0.928	24.774	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.030	0.019	21.852	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.026	-0.012	19.069	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.026	0.016	21.957	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.010	-0.007	24.664	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.004	0.007	18.258	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.007	-0.010	21.599	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.009	0.001	23.147	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.049	-0.046	24.051	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.851	0.938	19.593	0.270	0.270	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.066	-0.039	22.966	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.919	0.963	25.888	0.118	0.118	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.005	0.018	25.108	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.072	-0.031	25.736	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.012	0.002	19.921	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.831	0.922	18.371	0.386	0.386	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.032	0.005	16.201	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.009	-0.007	12.108	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.027	0.024	13.410	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.011	0.005	7.490	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.884	0.924	12.072	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.045	0.023	9.662	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.009	0.012	6.384	-0.092	-0.092	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.029	0.011	9.616	0.075	0.075	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.018	-0.020	12.514	-0.096	-0.096	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.049	0.023	15.823	0.047	0.047	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.807	-0.905	16.072	0.374	0.374	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.759	0.836	13.055	-0.495	-0.495	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.787	0.894	11.681	-0.148	-0.148	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.038	-0.011	11.434	0.108	0.108	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.090	-0.043	11.975	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.044	-0.031	7.245	0.037	0.037	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.017	0.010	7.146	0.490	0.490	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.818	-0.900	9.009	0.330	0.330	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.789	-0.844	6.300	1.354	1.354	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.003	-0.002	3.431	-0.749	-0.115	0.028	-0.246	-0.415	0.002
101	A	101	ALA	0	-0.004	0.008	5.788	-0.814	-0.797	-0.001	0.001	-0.016	0.000
102	A	102	ILE	0	0.019	0.006	8.935	-0.232	-0.232	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.054	-0.036	2.560	-1.114	-0.618	0.905	-0.412	-0.989	-0.001
104	A	104	THR	0	-0.078	-0.050	6.102	-0.415	-0.415	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.062	0.042	8.572	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.007	0.015	11.155	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.065	-0.031	12.651	0.075	0.075	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.050	-0.022	11.704	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.000	0.005	14.264	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.872	0.911	14.379	-0.275	-0.275	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.789	-0.886	19.177	0.060	0.060	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.969	-0.962	22.367	0.103	0.103	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.036	-0.031	21.130	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.001	0.006	21.340	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.033	-0.014	20.746	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.039	0.000	21.804	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.020	-0.021	19.160	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.900	-0.932	22.141	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.064	-0.016	25.151	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.029	0.009	20.260	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.018	-0.009	22.185	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.825	-0.906	19.543	-0.173	-0.173	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.017	0.001	18.766	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.046	-0.017	16.262	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.056	-0.021	14.418	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.077	0.043	11.088	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.077	-0.046	10.925	0.032	0.032	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.012	0.019	7.073	-0.136	-0.136	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.016	0.012	8.552	0.268	0.268	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.831	0.907	8.253	1.143	1.143	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.041	-0.005	6.918	-0.752	-0.752	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.030	-0.002	7.932	0.396	0.396	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.062	-0.016	8.184	-0.247	-0.247	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.036	0.012	10.621	0.183	0.183	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.913	0.933	13.074	0.021	0.021	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.858	-0.923	13.364	0.036	0.036	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.798	0.893	7.614	-0.623	-0.623	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.041	0.010	4.475	-0.127	-0.020	-0.001	-0.005	-0.101	0.000
139	A	139	THR	0	-0.047	-0.027	3.948	-0.211	-0.040	-0.001	-0.088	-0.082	0.000
140	A	140	VAL	0	0.015	0.003	2.613	0.181	1.835	0.375	-0.688	-1.340	0.001
141	A	141	VAL	0	-0.010	0.000	2.484	-7.274	-4.925	1.450	-1.747	-2.052	-0.024
142	A	142	GLY	0	0.071	0.019	5.072	0.957	0.957	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.860	-0.930	6.577	-0.839	-0.839	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.024	-0.008	9.643	0.176	0.176	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.031	-0.034	11.537	0.173	0.173	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.009	0.003	9.236	0.050	0.050	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.015	0.014	11.290	0.044	0.044	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.004	-0.009	12.303	0.054	0.054	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.837	-0.920	11.952	-0.136	-0.136	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.021	0.010	7.380	0.142	0.142	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.021	-0.009	9.953	0.126	0.126	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.035	-0.024	12.639	0.086	0.086	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.868	0.923	9.577	-0.633	-0.633	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.050	0.021	9.254	0.116	0.116	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.887	0.936	11.618	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.038	0.024	14.350	0.051	0.051	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.020	0.003	9.926	0.014	0.014	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.997	1.001	13.538	-0.265	-0.265	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.010	-0.022	16.394	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.025	-0.005	15.314	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.055	-0.035	14.637	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.057	-0.027	18.348	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.048	-0.005	21.122	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.060	-0.021	20.003	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.798	-0.910	22.353	0.225	0.225	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.039	-0.013	22.004	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.794	-0.901	20.638	0.318	0.318	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.010	-0.006	16.851	0.065	0.065	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.749	-0.841	16.738	0.578	0.578	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.827	0.916	15.896	-0.221	-0.221	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.911	-0.950	14.189	0.671	0.671	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.847	0.903	12.169	-0.727	-0.727	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.034	-0.022	10.871	0.227	0.227	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.078	0.038	10.988	0.024	0.024	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.787	-0.871	8.105	1.360	1.360	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.786	0.858	6.632	-0.691	-0.691	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.004	0.004	6.583	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.020	-0.002	7.014	-0.318	-0.318	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.786	0.884	2.372	-4.018	-2.947	0.955	-0.752	-1.273	0.000
180	A	180	LEU	0	-0.009	-0.001	2.408	-9.677	-6.284	1.600	-2.120	-2.872	-0.030
181	A	181	SER	0	-0.076	-0.030	4.762	-0.838	-0.725	-0.001	-0.007	-0.105	0.000

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