FMO DATABASE

FMODB ID: VQRR1

Calculation Name: 5HAW-A-Xray372

Preferred Name: Cell division protein ftsZ

Target Type: SINGLE PROTEIN

Ligand Name:
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ligand 3-letter code:
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PDB ID: 5HAW

Chain ID: A

ChEMBL ID: CHEMBL3999

UniProt ID: P0A9A6

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:

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2158845.769365
FMO2-HF: Nuclear repulsion	2081752.004659
FMO2-HF: Total energy	-77093.764706
FMO2-MP2: Total energy	-77320.605153

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:7:ILE)

Summations of interaction energy for fragment #1(A:7:ILE)

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.
-17.803	-11.705	6.436	-5.153	-7.382	-0.026

Interaction energy analysis for fragmet #1(A:7:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.012

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	9	ARG	1	0.915	0.949	3.697	-3.561	-1.376	-0.016	-0.985	-1.184	0.002
4	A	10	ARG	1	0.872	0.916	2.063	-1.210	-0.761	3.678	-1.811	-2.317	0.012
5	A	11	GLU	-1	-0.772	-0.881	2.372	-13.154	-9.853	2.775	-2.331	-3.745	-0.040
6	A	12	GLU	-1	-0.809	-0.894	4.231	0.934	1.097	-0.001	-0.026	-0.136	0.000
7	A	13	ILE	0	-0.028	-0.010	6.832	-0.150	-0.150	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.034	-0.011	5.900	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	15	GLN	0	0.017	0.012	8.235	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.038	0.024	10.182	0.032	0.032	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.038	-0.028	11.622	0.002	0.002	0.000	0.000	0.000	0.000
12	A	18	ALA	0	-0.002	-0.010	12.474	0.002	0.002	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.848	-0.919	14.101	-0.083	-0.083	0.000	0.000	0.000	0.000
14	A	20	MET	0	-0.057	-0.017	16.173	0.029	0.029	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.047	-0.025	16.059	0.005	0.005	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.823	-0.904	18.624	-0.189	-0.189	0.000	0.000	0.000	0.000
17	A	23	SER	0	-0.010	0.013	20.358	0.010	0.010	0.000	0.000	0.000	0.000
18	A	24	ASN	0	0.047	-0.002	22.654	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.831	-0.900	21.567	0.073	0.073	0.000	0.000	0.000	0.000
20	A	26	GLY	0	-0.012	0.010	21.488	0.010	0.010	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.039	-0.007	22.325	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	28	SER	0	-0.070	-0.042	24.466	0.007	0.007	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.884	0.942	22.899	-0.093	-0.093	0.000	0.000	0.000	0.000
24	A	30	ILE	0	0.064	0.041	17.104	0.008	0.008	0.000	0.000	0.000	0.000
25	A	31	THR	0	-0.039	-0.031	19.221	0.019	0.019	0.000	0.000	0.000	0.000
26	A	32	THR	0	0.015	-0.026	16.622	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	33	ALA	0	0.016	0.020	17.990	0.027	0.027	0.000	0.000	0.000	0.000
28	A	34	LYS	1	0.840	0.899	20.057	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.037	0.014	12.681	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	36	ALA	0	-0.013	-0.007	15.154	0.022	0.022	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.960	0.977	16.210	-0.126	-0.126	0.000	0.000	0.000	0.000
32	A	38	GLN	0	-0.052	-0.017	15.357	0.007	0.007	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.029	-0.016	11.151	0.002	0.002	0.000	0.000	0.000	0.000
34	A	40	GLY	0	-0.002	0.021	13.839	0.026	0.026	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.068	-0.038	12.619	0.057	0.057	0.000	0.000	0.000	0.000
36	A	42	SER	0	0.022	0.008	15.816	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.785	-0.911	15.854	0.339	0.339	0.000	0.000	0.000	0.000
38	A	44	ALA	0	-0.019	-0.010	15.919	0.050	0.050	0.000	0.000	0.000	0.000
39	A	45	ALA	0	-0.009	-0.001	12.811	0.071	0.071	0.000	0.000	0.000	0.000
40	A	46	LEU	0	0.035	0.016	11.283	0.246	0.246	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.002	-0.012	10.968	0.139	0.139	0.000	0.000	0.000	0.000
42	A	48	ARG	1	0.898	0.974	9.742	-1.013	-1.013	0.000	0.000	0.000	0.000
43	A	49	HIS	0	-0.051	-0.034	5.875	0.462	0.462	0.000	0.000	0.000	0.000
44	A	50	PHE	0	-0.002	0.001	6.342	0.037	0.037	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.026	0.014	10.281	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	52	SER	0	0.024	-0.001	13.285	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.901	0.931	13.448	-0.126	-0.126	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.008	0.009	14.430	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.961	0.969	11.355	-0.210	-0.210	0.000	0.000	0.000	0.000
50	A	56	MET	0	-0.010	0.024	10.015	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	57	PHE	0	0.049	0.011	11.050	-0.106	-0.106	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.793	-0.865	12.806	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.021	0.027	9.031	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.024	-0.016	9.839	-0.135	-0.135	0.000	0.000	0.000	0.000
55	A	61	ILE	0	-0.004	-0.012	11.966	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.854	-0.921	10.658	-0.287	-0.287	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.013	0.019	10.637	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	64	ILE	0	0.007	0.007	12.491	0.017	0.017	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.813	-0.890	16.031	-0.186	-0.186	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.899	-0.940	13.374	-0.410	-0.410	0.000	0.000	0.000	0.000
61	A	67	SER	0	-0.068	-0.033	14.402	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.004	0.001	16.504	0.026	0.026	0.000	0.000	0.000	0.000
63	A	69	MET	0	-0.006	-0.005	19.640	0.023	0.023	0.000	0.000	0.000	0.000
64	A	70	SER	0	-0.020	-0.005	17.496	0.021	0.021	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.851	0.916	15.807	0.436	0.436	0.000	0.000	0.000	0.000
66	A	72	ILE	0	0.042	0.017	22.018	0.019	0.019	0.000	0.000	0.000	0.000
67	A	73	ASN	0	0.006	0.000	23.283	0.023	0.023	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.944	0.997	19.982	0.300	0.300	0.000	0.000	0.000	0.000
69	A	75	ILE	0	-0.006	0.001	25.266	0.013	0.013	0.000	0.000	0.000	0.000
70	A	76	PHE	0	-0.044	-0.018	27.980	0.013	0.013	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.851	-0.931	27.526	-0.151	-0.151	0.000	0.000	0.000	0.000
72	A	78	GLU	-1	-0.949	-0.992	25.800	-0.206	-0.206	0.000	0.000	0.000	0.000
73	A	79	GLU	-1	-0.868	-0.932	30.267	-0.126	-0.126	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.787	0.887	32.570	0.138	0.138	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.789	-0.900	36.051	-0.088	-0.088	0.000	0.000	0.000	0.000
76	A	82	THR	0	-0.015	-0.017	36.296	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.016	-0.012	36.527	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	84	ASN	0	-0.024	-0.014	34.188	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.807	0.899	32.364	0.111	0.111	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.001	0.000	31.698	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.908	0.962	32.394	0.122	0.122	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.001	-0.002	29.078	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.028	0.018	27.475	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	90	MET	0	-0.040	-0.010	27.824	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	91	GLN	0	-0.009	-0.009	26.908	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.017	-0.001	21.881	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.006	-0.005	24.097	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.017	-0.001	24.893	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	95	ALA	0	0.032	0.005	25.181	0.001	0.001	0.000	0.000	0.000	0.000
90	A	96	PHE	0	-0.032	-0.008	16.724	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.030	0.010	21.112	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.823	-0.895	22.787	-0.132	-0.132	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.888	0.946	17.567	0.305	0.305	0.000	0.000	0.000	0.000
94	A	100	ASN	0	-0.081	-0.039	16.958	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	101	PRO	0	0.086	0.047	19.378	0.009	0.009	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.026	0.002	18.322	0.017	0.017	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.006	-0.015	13.862	0.019	0.019	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.023	0.016	17.932	0.011	0.011	0.000	0.000	0.000	0.000
99	A	105	ARG	1	0.843	0.936	21.106	0.072	0.072	0.000	0.000	0.000	0.000
100	A	106	ILE	0	-0.053	-0.019	15.769	0.020	0.020	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.006	0.000	20.175	0.011	0.011	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.014	-0.008	22.116	0.014	0.014	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.011	0.016	23.515	0.010	0.010	0.000	0.000	0.000	0.000
104	A	110	HIS	0	-0.024	-0.032	24.635	0.019	0.019	0.000	0.000	0.000	0.000
105	A	111	ALA	0	0.022	0.006	20.226	0.013	0.013	0.000	0.000	0.000	0.000
106	A	112	LEU	0	0.008	-0.007	18.361	0.018	0.018	0.000	0.000	0.000	0.000
107	A	113	MET	0	-0.009	0.018	21.954	0.012	0.012	0.000	0.000	0.000	0.000
108	A	114	PHE	0	-0.045	-0.006	22.300	0.015	0.015	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.824	-0.902	18.734	0.130	0.130	0.000	0.000	0.000	0.000
110	A	116	ASN	0	0.006	-0.012	20.982	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.870	-0.947	22.072	0.010	0.010	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.865	0.917	16.201	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	119	LEU	0	-0.080	-0.039	17.094	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.927	0.954	20.370	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.858	-0.915	23.400	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	122	ARG	1	0.736	0.833	14.263	0.136	0.136	0.000	0.000	0.000	0.000
117	A	123	ILE	0	-0.018	-0.004	19.106	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	124	ASN	0	0.017	0.002	22.248	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	125	GLN	0	-0.021	-0.011	22.897	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.025	0.000	19.645	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	127	PHE	0	0.050	0.011	23.156	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.744	-0.824	26.380	-0.081	-0.081	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.877	0.926	19.623	0.191	0.191	0.000	0.000	0.000	0.000
124	A	130	ILE	0	0.014	0.006	23.602	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.814	-0.908	27.327	-0.073	-0.073	0.000	0.000	0.000	0.000
126	A	132	THR	0	-0.039	-0.022	29.587	0.006	0.006	0.000	0.000	0.000	0.000
127	A	133	SER	0	-0.004	-0.008	27.879	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.014	-0.005	30.303	0.002	0.002	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.722	0.821	32.720	0.084	0.084	0.000	0.000	0.000	0.000
130	A	136	GLN	0	-0.039	-0.020	31.229	0.000	0.000	0.000	0.000	0.000	0.000
131	A	137	ILE	0	-0.002	0.003	30.845	0.003	0.003	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.019	-0.005	35.131	0.004	0.004	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.920	0.935	37.996	0.073	0.073	0.000	0.000	0.000	0.000
134	A	140	GLU	-1	-0.832	-0.890	36.240	-0.098	-0.098	0.000	0.000	0.000	0.000
135	A	141	ARG	1	0.848	0.935	39.718	0.074	0.074	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.836	0.928	42.120	0.060	0.060	0.000	0.000	0.000	0.000
137	A	142	LEU	0	0.007	0.004	41.146	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	ARG	1	0.856	0.923	35.542	0.104	0.104	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.771	-0.852	42.177	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.028	0.034	45.655	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.819	0.895	45.583	0.069	0.069	0.000	0.000	0.000	0.000
142	A	148	SER	0	0.007	-0.008	46.397	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	149	PHE	0	0.003	0.008	40.562	0.000	0.000	0.000	0.000	0.000	0.000
144	A	150	PRO	0	-0.093	-0.039	45.798	0.002	0.002	0.000	0.000	0.000	0.000
145	A	151	VAL	0	0.012	-0.011	43.569	0.002	0.002	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.780	-0.882	42.983	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	153	GLU	-1	-0.846	-0.940	39.748	-0.063	-0.063	0.000	0.000	0.000	0.000
148	A	154	ASN	0	-0.022	-0.026	38.430	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	155	ILE	0	0.010	0.018	38.562	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.011	-0.005	38.944	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	157	ALA	0	-0.002	-0.002	34.867	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	158	ALA	0	0.070	0.039	34.854	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	159	GLN	0	-0.054	-0.027	35.845	0.002	0.002	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.040	-0.021	34.346	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	161	LEU	0	0.038	0.010	28.374	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	162	GLY	0	0.088	0.055	31.766	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	163	GLN	0	-0.038	-0.012	33.995	0.006	0.006	0.000	0.000	0.000	0.000
158	A	164	VAL	0	0.001	-0.004	28.176	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.881	-0.945	28.850	-0.082	-0.082	0.000	0.000	0.000	0.000
160	A	166	GLY	0	-0.010	-0.001	30.333	0.004	0.004	0.000	0.000	0.000	0.000
161	A	167	SER	0	-0.075	-0.059	30.830	0.005	0.005	0.000	0.000	0.000	0.000
162	A	168	LEU	0	0.006	0.009	24.783	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	169	ASN	0	0.035	0.003	28.086	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.878	0.949	30.016	0.068	0.068	0.000	0.000	0.000	0.000
165	A	171	PHE	0	0.041	0.048	24.129	0.007	0.007	0.000	0.000	0.000	0.000
166	A	172	VAL	0	0.003	0.007	24.972	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.949	0.971	27.676	0.051	0.051	0.000	0.000	0.000	0.000
168	A	174	SER	0	-0.109	-0.056	30.948	0.004	0.004	0.000	0.000	0.000	0.000
169	A	175	ASP	-1	-0.878	-0.949	28.380	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	176	PHE	0	-0.033	-0.020	22.931	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	177	LYS	1	0.917	0.967	28.220	0.065	0.065	0.000	0.000	0.000	0.000
172	A	178	TYR	0	-0.102	-0.073	31.734	0.000	0.000	0.000	0.000	0.000	0.000
173	A	179	LEU	0	0.016	0.016	28.708	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	180	PRO	0	0.013	0.001	26.877	0.006	0.006	0.000	0.000	0.000	0.000
175	A	181	THR	0	-0.049	-0.059	28.383	0.003	0.003	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.034	0.000	31.184	0.003	0.003	0.000	0.000	0.000	0.000
177	A	183	ASN	0	-0.048	-0.036	34.290	0.003	0.003	0.000	0.000	0.000	0.000
178	A	184	PHE	0	-0.007	-0.003	33.286	0.002	0.002	0.000	0.000	0.000	0.000
179	A	185	ASP	-1	-0.909	-0.955	35.373	-0.088	-0.088	0.000	0.000	0.000	0.000
180	A	186	GLU	-1	-0.745	-0.871	37.528	-0.074	-0.074	0.000	0.000	0.000	0.000
181	A	187	TYR	0	-0.041	-0.021	36.839	0.002	0.002	0.000	0.000	0.000	0.000
182	A	188	TRP	0	0.028	-0.002	36.884	0.002	0.002	0.000	0.000	0.000	0.000
183	A	189	ALA	0	0.001	0.023	38.998	0.002	0.002	0.000	0.000	0.000	0.000
184	A	190	LEU	0	-0.031	-0.015	42.198	0.003	0.003	0.000	0.000	0.000	0.000
185	A	191	LEU	0	0.010	0.010	38.944	0.003	0.003	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.042	-0.043	40.725	0.003	0.003	0.000	0.000	0.000	0.000
187	A	193	ALA	0	-0.012	-0.004	42.643	0.001	0.001	0.000	0.000	0.000	0.000
188	A	194	GLN	0	-0.014	-0.008	45.554	0.004	0.004	0.000	0.000	0.000	0.000
189	A	195	ILE	0	-0.057	-0.017	40.273	0.002	0.002	0.000	0.000	0.000	0.000
190	A	196	LYS	1	0.972	0.990	44.524	0.048	0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ILE)