FMO DATABASE

FMODB ID: 722MK

Calculation Name: 4KEJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KEJ

Chain ID: A

ChEMBL ID:

UniProt ID: E9Q401

Base Structure: X-ray

Registration Date: 2023-06-21

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1975222.114901
FMO2-HF: Nuclear repulsion	1902331.891896
FMO2-HF: Total energy	-72890.223005
FMO2-MP2: Total energy	-73099.362034

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:12:GLN)

Summations of interaction energy for fragment #1(A:12:GLN)

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.
-48.937	-50.895	23.342	-9.332	-12.052	0.019

Interaction energy analysis for fragmet #1(A:12:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.005

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	14	LEU	0	0.022	0.019	2.117	-8.444	-5.829	4.159	-3.065	-3.708	-0.030
4	A	15	ARG	1	0.804	0.896	1.870	-26.327	-32.758	16.571	-4.908	-5.233	0.054
5	A	16	THR	0	-0.014	-0.028	5.347	-0.557	-0.542	-0.001	0.000	-0.014	0.000
6	A	17	ASP	-1	-0.962	-0.983	8.571	-0.132	-0.132	0.000	0.000	0.000	0.000
7	A	18	ASP	-1	-0.919	-0.946	5.122	-4.013	-3.968	-0.001	0.000	-0.044	0.000
8	A	19	GLU	-1	-0.837	-0.891	8.799	-0.961	-0.961	0.000	0.000	0.000	0.000
9	A	20	VAL	0	-0.078	-0.054	7.284	-0.711	-0.711	0.000	0.000	0.000	0.000
10	A	21	VAL	0	0.049	0.015	9.917	0.477	0.477	0.000	0.000	0.000	0.000
11	A	22	LEU	0	-0.005	0.004	11.749	-0.283	-0.283	0.000	0.000	0.000	0.000
12	A	23	GLN	0	0.031	0.009	13.453	0.281	0.281	0.000	0.000	0.000	0.000
13	A	24	CYS	0	0.010	0.024	15.499	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	25	THR	0	-0.012	0.002	18.047	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	26	ALA	0	0.048	0.035	20.251	0.054	0.054	0.000	0.000	0.000	0.000
16	A	27	THR	0	-0.006	-0.017	23.989	0.001	0.001	0.000	0.000	0.000	0.000
17	A	28	ILE	0	0.016	0.015	26.559	0.026	0.026	0.000	0.000	0.000	0.000
18	A	29	HIS	0	0.045	0.020	30.283	0.002	0.002	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.862	0.932	29.835	0.418	0.418	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.891	-0.930	28.308	-0.524	-0.524	0.000	0.000	0.000	0.000
21	A	32	GLN	0	-0.056	-0.040	21.604	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	33	GLN	0	0.031	0.025	22.795	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	34	LYS	1	0.898	0.945	15.446	1.357	1.357	0.000	0.000	0.000	0.000
24	A	35	LEU	0	-0.004	0.015	19.716	0.051	0.051	0.000	0.000	0.000	0.000
25	A	36	CYS	0	-0.017	0.002	17.159	-0.184	-0.184	0.000	0.000	0.000	0.000
26	A	37	LEU	0	0.013	0.000	17.440	0.122	0.122	0.000	0.000	0.000	0.000
27	A	38	ALA	0	0.024	0.017	18.449	-0.077	-0.077	0.000	0.000	0.000	0.000
28	A	39	ALA	0	0.010	-0.005	20.929	0.055	0.055	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.882	-0.944	23.569	-0.496	-0.496	0.000	0.000	0.000	0.000
30	A	41	GLY	0	0.008	-0.013	26.036	0.016	0.016	0.000	0.000	0.000	0.000
31	A	42	PHE	0	-0.050	-0.023	27.453	0.037	0.037	0.000	0.000	0.000	0.000
32	A	43	GLY	0	-0.007	-0.001	31.027	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	44	ASN	0	-0.027	-0.025	31.648	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	45	ARG	1	0.896	0.938	28.737	0.332	0.332	0.000	0.000	0.000	0.000
35	A	46	LEU	0	-0.058	-0.021	27.174	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	47	CYS	0	-0.022	0.023	22.832	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	48	PHE	0	-0.037	-0.018	23.896	0.042	0.042	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.014	-0.016	21.158	-0.070	-0.070	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.788	-0.890	21.516	-0.758	-0.758	0.000	0.000	0.000	0.000
40	A	51	SER	0	-0.001	-0.026	21.753	-0.058	-0.058	0.000	0.000	0.000	0.000
41	A	52	THR	0	-0.035	-0.044	18.116	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	53	SER	0	-0.127	-0.064	20.927	0.031	0.031	0.000	0.000	0.000	0.000
43	A	54	ASN	0	0.045	0.029	22.061	0.022	0.022	0.000	0.000	0.000	0.000
44	A	55	SER	0	0.063	0.025	20.354	0.025	0.025	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.871	0.921	15.120	1.290	1.290	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.053	-0.040	14.710	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	58	VAL	0	0.040	0.024	16.036	-0.181	-0.181	0.000	0.000	0.000	0.000
48	A	59	PRO	0	0.070	0.062	17.489	0.079	0.079	0.000	0.000	0.000	0.000
49	A	60	PRO	0	-0.054	-0.020	20.537	0.011	0.011	0.000	0.000	0.000	0.000
50	A	61	ASP	-1	-0.816	-0.899	22.702	-0.656	-0.656	0.000	0.000	0.000	0.000
51	A	62	LEU	0	0.003	-0.009	15.211	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	63	SER	0	-0.078	-0.044	17.870	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	64	ILE	0	-0.010	0.006	19.389	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	65	CYS	0	-0.031	-0.016	17.183	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	66	THR	0	-0.068	-0.025	13.764	-0.156	-0.156	0.000	0.000	0.000	0.000
56	A	67	PHE	0	-0.003	-0.014	13.612	0.195	0.195	0.000	0.000	0.000	0.000
57	A	68	VAL	0	0.028	0.011	12.422	-0.262	-0.262	0.000	0.000	0.000	0.000
58	A	69	LEU	0	-0.067	-0.017	7.948	0.172	0.172	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.741	-0.844	11.932	-0.292	-0.292	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.032	-0.020	14.669	0.190	0.190	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.005	-0.013	12.209	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	73	LEU	0	-0.011	0.003	14.301	0.165	0.165	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.028	0.017	17.260	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	75	VAL	0	0.136	0.053	19.173	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.831	0.909	22.090	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	77	ALA	0	-0.004	-0.012	20.943	0.004	0.004	0.000	0.000	0.000	0.000
67	A	78	LEU	0	0.031	0.016	21.018	0.007	0.007	0.000	0.000	0.000	0.000
68	A	79	GLN	0	0.000	-0.022	23.038	0.022	0.022	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.887	-0.904	25.998	0.063	0.063	0.000	0.000	0.000	0.000
70	A	81	MET	0	-0.032	-0.024	21.552	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	82	LEU	0	0.027	0.024	25.810	0.000	0.000	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.015	0.014	28.858	0.000	0.000	0.000	0.000	0.000	0.000
73	A	84	ASN	0	-0.059	-0.047	29.602	0.003	0.003	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.093	-0.034	30.383	0.001	0.001	0.000	0.000	0.000	0.000
75	A	86	VAL	0	-0.072	-0.017	33.066	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	110	HIS	0	0.046	0.026	8.261	-0.259	-0.259	0.000	0.000	0.000	0.000
77	A	111	ARG	1	0.893	0.955	8.579	0.406	0.406	0.000	0.000	0.000	0.000
78	A	112	THR	0	-0.034	-0.024	6.437	0.236	0.236	0.000	0.000	0.000	0.000
79	A	113	LEU	0	0.045	0.034	7.261	0.056	0.056	0.000	0.000	0.000	0.000
80	A	114	LEU	0	-0.066	-0.043	9.185	0.280	0.280	0.000	0.000	0.000	0.000
81	A	115	TYR	0	0.004	-0.011	10.245	-0.197	-0.197	0.000	0.000	0.000	0.000
82	A	116	GLY	0	0.063	0.038	14.174	0.166	0.166	0.000	0.000	0.000	0.000
83	A	117	HIS	0	-0.112	-0.056	13.947	0.154	0.154	0.000	0.000	0.000	0.000
84	A	118	ALA	0	0.048	0.025	15.949	-0.120	-0.120	0.000	0.000	0.000	0.000
85	A	119	ILE	0	-0.067	-0.049	12.157	0.038	0.038	0.000	0.000	0.000	0.000
86	A	120	LEU	0	0.021	0.032	15.103	0.018	0.018	0.000	0.000	0.000	0.000
87	A	121	LEU	0	-0.005	-0.016	13.703	-0.108	-0.108	0.000	0.000	0.000	0.000
88	A	122	ARG	1	0.902	0.955	16.135	0.646	0.646	0.000	0.000	0.000	0.000
89	A	123	HIS	0	0.018	0.015	16.877	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	124	SER	0	-0.043	-0.040	15.861	0.104	0.104	0.000	0.000	0.000	0.000
91	A	125	TYR	0	-0.036	-0.008	18.683	0.094	0.094	0.000	0.000	0.000	0.000
92	A	126	SER	0	0.015	-0.018	22.103	0.063	0.063	0.000	0.000	0.000	0.000
93	A	127	GLY	0	-0.044	-0.011	21.715	0.053	0.053	0.000	0.000	0.000	0.000
94	A	128	MET	0	-0.071	-0.023	22.748	0.044	0.044	0.000	0.000	0.000	0.000
95	A	129	TYR	0	-0.031	-0.053	19.328	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	130	LEU	0	-0.009	0.005	17.972	0.036	0.036	0.000	0.000	0.000	0.000
97	A	131	CYS	0	-0.063	-0.018	21.115	0.025	0.025	0.000	0.000	0.000	0.000
98	A	132	CYS	0	0.025	0.024	23.766	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	133	LEU	0	-0.020	0.002	26.040	0.041	0.041	0.000	0.000	0.000	0.000
100	A	134	SER	0	0.029	-0.001	29.622	0.005	0.005	0.000	0.000	0.000	0.000
101	A	135	THR	0	-0.075	-0.048	32.382	0.028	0.028	0.000	0.000	0.000	0.000
102	A	136	SER	0	-0.004	-0.010	32.577	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	137	ARG	1	0.781	0.901	33.609	0.333	0.333	0.000	0.000	0.000	0.000
104	A	138	SER	0	0.085	0.031	29.427	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	139	SER	0	-0.108	-0.066	31.549	0.032	0.032	0.000	0.000	0.000	0.000
106	A	140	THR	0	-0.013	-0.004	30.797	0.001	0.001	0.000	0.000	0.000	0.000
107	A	141	ASP	-1	-0.666	-0.833	32.965	-0.302	-0.302	0.000	0.000	0.000	0.000
108	A	142	LYS	1	0.770	0.864	34.860	0.258	0.258	0.000	0.000	0.000	0.000
109	A	143	LEU	0	-0.079	-0.033	35.119	0.015	0.015	0.000	0.000	0.000	0.000
110	A	144	ALA	0	0.051	0.048	30.086	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	145	PHE	0	-0.023	-0.014	29.364	0.023	0.023	0.000	0.000	0.000	0.000
112	A	146	ASP	-1	-0.707	-0.815	29.014	-0.403	-0.403	0.000	0.000	0.000	0.000
113	A	147	VAL	0	0.008	-0.004	22.658	0.008	0.008	0.000	0.000	0.000	0.000
114	A	148	GLY	0	0.044	0.002	25.553	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	149	LEU	0	-0.012	0.022	22.096	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	150	GLN	0	-0.004	-0.038	24.993	0.043	0.043	0.000	0.000	0.000	0.000
117	A	151	GLU	-1	-0.769	-0.869	25.181	-0.334	-0.334	0.000	0.000	0.000	0.000
118	A	152	ASP	-1	-0.877	-0.911	26.199	-0.208	-0.208	0.000	0.000	0.000	0.000
119	A	153	THR	0	0.053	0.015	22.659	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	154	THR	0	-0.113	-0.055	24.307	0.009	0.009	0.000	0.000	0.000	0.000
121	A	155	GLY	0	0.038	0.018	26.970	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	156	GLU	-1	-0.854	-0.953	25.044	-0.208	-0.208	0.000	0.000	0.000	0.000
123	A	157	ALA	0	-0.008	-0.007	24.347	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	158	CYS	0	-0.057	-0.024	22.079	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	159	TRP	0	0.010	0.008	17.589	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	160	TRP	0	0.001	-0.006	17.445	0.016	0.016	0.000	0.000	0.000	0.000
127	A	161	THR	0	0.004	0.003	16.980	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	162	ILE	0	-0.019	0.003	11.011	-0.087	-0.087	0.000	0.000	0.000	0.000
129	A	163	HIS	0	-0.007	-0.016	15.396	0.126	0.126	0.000	0.000	0.000	0.000
130	A	164	PRO	0	0.029	0.023	14.600	-0.196	-0.196	0.000	0.000	0.000	0.000
131	A	165	ALA	0	0.017	0.012	14.757	0.079	0.079	0.000	0.000	0.000	0.000
132	A	166	SER	0	-0.039	-0.037	16.188	0.112	0.112	0.000	0.000	0.000	0.000
133	A	167	LYS	1	0.957	0.988	17.137	0.076	0.076	0.000	0.000	0.000	0.000
134	A	168	GLN	0	-0.051	-0.035	13.722	0.117	0.117	0.000	0.000	0.000	0.000
135	A	169	GLN	0	-0.003	-0.019	10.328	0.197	0.197	0.000	0.000	0.000	0.000
136	A	170	SER	0	0.010	0.010	13.616	-0.079	-0.079	0.000	0.000	0.000	0.000
137	A	171	GLU	-1	-0.824	-0.904	15.705	-0.284	-0.284	0.000	0.000	0.000	0.000
138	A	172	GLY	0	-0.033	-0.012	16.073	0.090	0.090	0.000	0.000	0.000	0.000
139	A	173	GLU	-1	-0.950	-0.972	12.132	0.637	0.637	0.000	0.000	0.000	0.000
140	A	174	LYS	1	0.914	0.945	8.069	-3.350	-3.350	0.000	0.000	0.000	0.000
141	A	175	VAL	0	0.036	0.034	7.659	0.054	0.054	0.000	0.000	0.000	0.000
142	A	176	ARG	1	0.929	0.964	4.415	-1.612	-1.457	-0.001	-0.035	-0.120	0.000
143	A	177	VAL	0	0.022	-0.008	2.070	-2.352	-0.950	2.617	-1.290	-2.729	-0.005
144	A	178	GLY	0	-0.018	-0.008	4.434	0.195	0.288	-0.001	-0.015	-0.076	0.000
145	A	179	ASP	-1	-0.804	-0.868	7.194	-0.735	-0.735	0.000	0.000	0.000	0.000
146	A	180	ASP	-1	-0.891	-0.949	9.450	-1.881	-1.881	0.000	0.000	0.000	0.000
147	A	181	LEU	0	-0.064	-0.034	9.919	0.201	0.201	0.000	0.000	0.000	0.000
148	A	182	ILE	0	-0.004	0.001	14.233	0.040	0.040	0.000	0.000	0.000	0.000
149	A	183	LEU	0	-0.008	-0.008	14.212	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	184	VAL	0	0.018	0.011	18.248	0.031	0.031	0.000	0.000	0.000	0.000
151	A	185	SER	0	-0.038	-0.008	20.885	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	186	VAL	0	0.040	0.001	21.367	0.037	0.037	0.000	0.000	0.000	0.000
153	A	187	SER	0	-0.014	0.015	24.064	0.036	0.036	0.000	0.000	0.000	0.000
154	A	188	SER	0	-0.056	-0.057	26.979	0.015	0.015	0.000	0.000	0.000	0.000
155	A	189	GLU	-1	-0.901	-0.948	25.341	-0.271	-0.271	0.000	0.000	0.000	0.000
156	A	190	ARG	1	0.760	0.876	26.461	0.328	0.328	0.000	0.000	0.000	0.000
157	A	191	TYR	0	0.019	0.002	22.157	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	192	LEU	0	0.015	0.020	18.066	0.030	0.030	0.000	0.000	0.000	0.000
159	A	193	HIS	0	-0.107	-0.067	21.449	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	194	LEU	0	0.001	0.000	22.492	0.002	0.002	0.000	0.000	0.000	0.000
161	A	195	SER	0	-0.039	-0.025	24.250	0.050	0.050	0.000	0.000	0.000	0.000
162	A	196	TYR	0	-0.016	-0.022	27.989	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	197	GLY	0	0.033	0.022	30.572	0.026	0.026	0.000	0.000	0.000	0.000
164	A	198	ASN	0	-0.061	-0.035	33.606	0.016	0.016	0.000	0.000	0.000	0.000
165	A	199	SER	0	-0.003	-0.011	34.813	0.001	0.001	0.000	0.000	0.000	0.000
166	A	200	SER	0	-0.009	0.002	30.294	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	201	TRP	0	0.026	0.015	26.056	0.008	0.008	0.000	0.000	0.000	0.000
168	A	202	HIS	0	-0.028	-0.021	27.032	0.007	0.007	0.000	0.000	0.000	0.000
169	A	203	VAL	0	0.033	0.015	21.756	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	204	ASP	-1	-0.784	-0.874	25.033	-0.456	-0.456	0.000	0.000	0.000	0.000
171	A	205	ALA	0	0.059	0.027	24.976	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	206	ALA	0	-0.015	-0.002	26.359	0.057	0.057	0.000	0.000	0.000	0.000
173	A	207	PHE	0	0.028	-0.008	27.496	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	208	GLN	0	-0.027	-0.002	27.613	0.000	0.000	0.000	0.000	0.000	0.000
175	A	209	GLN	0	0.063	0.033	22.217	0.000	0.000	0.000	0.000	0.000	0.000
176	A	210	THR	0	-0.042	-0.026	19.820	0.029	0.029	0.000	0.000	0.000	0.000
177	A	211	LEU	0	-0.041	-0.001	16.646	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	212	TRP	0	-0.012	-0.025	14.801	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	213	SER	0	-0.028	-0.026	11.818	-0.106	-0.106	0.000	0.000	0.000	0.000
180	A	214	VAL	0	-0.034	-0.011	8.797	-0.039	-0.039	0.000	0.000	0.000	0.000
181	A	215	ALA	0	-0.024	-0.011	6.671	-0.909	-0.909	0.000	0.000	0.000	0.000
182	A	216	PRO	0	0.020	0.016	3.834	0.479	0.627	-0.001	-0.019	-0.128	0.000
183	A	217	ILE	0	-0.014	0.003	7.091	0.174	0.174	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLN)