FMO DATABASE

FMODB ID: 1N44Z

Calculation Name: 5HAW-A-Xray372

Preferred Name: Cell division protein ftsZ

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

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	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2165238.230522
FMO2-HF: Nuclear repulsion	2088144.111474
FMO2-HF: Total energy	-77094.119048
FMO2-MP2: Total energy	-77320.995639

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.
-17.672	-14.985	10.738	-6.217	-7.207	-0.048

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 : -0.024 / q_NPA : -0.026

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	0.912	0.952	3.868	-2.550	-0.853	-0.010	-0.784	-0.903	0.002
4	A	10	ARG	1	0.875	0.922	2.227	-1.273	0.089	1.754	-1.280	-1.837	0.008
5	A	11	GLU	-1	-0.727	-0.859	1.942	-14.059	-14.546	8.995	-4.135	-4.372	-0.058
6	A	12	GLU	-1	-0.784	-0.885	4.531	0.901	1.016	-0.001	-0.018	-0.095	0.000
7	A	13	ILE	0	-0.022	-0.006	7.121	-0.136	-0.136	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.038	-0.008	5.949	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	15	GLN	0	-0.035	-0.018	8.432	-0.097	-0.097	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.034	0.019	10.356	0.030	0.030	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.039	-0.027	11.869	0.005	0.005	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.021	0.005	12.700	0.003	0.003	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.797	-0.893	14.312	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	20	MET	0	-0.063	-0.023	16.291	0.029	0.029	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.017	-0.011	16.144	0.007	0.007	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.837	-0.903	18.589	-0.188	-0.188	0.000	0.000	0.000	0.000
17	A	23	SER	0	-0.027	-0.008	20.367	0.013	0.013	0.000	0.000	0.000	0.000
18	A	24	ASN	0	0.014	-0.013	22.535	0.001	0.001	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.829	-0.888	21.419	0.061	0.061	0.000	0.000	0.000	0.000
20	A	26	GLY	0	-0.008	0.004	21.519	0.010	0.010	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.034	-0.001	22.268	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	28	SER	0	-0.057	-0.045	24.352	0.008	0.008	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.883	0.935	23.243	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	30	ILE	0	0.036	0.029	17.398	0.015	0.015	0.000	0.000	0.000	0.000
25	A	31	THR	0	-0.020	-0.019	19.757	0.013	0.013	0.000	0.000	0.000	0.000
26	A	32	THR	0	0.006	-0.032	16.204	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	33	ALA	0	0.014	0.020	17.666	0.024	0.024	0.000	0.000	0.000	0.000
28	A	34	LYS	1	0.827	0.890	19.825	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.054	0.025	12.663	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	36	ALA	0	-0.038	-0.020	15.136	0.024	0.024	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.962	0.981	16.174	-0.111	-0.111	0.000	0.000	0.000	0.000
32	A	38	GLN	0	-0.051	-0.016	15.193	0.009	0.009	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.028	-0.017	11.001	0.000	0.000	0.000	0.000	0.000	0.000
34	A	40	GLY	0	-0.002	0.023	13.639	0.042	0.042	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.078	-0.045	13.045	0.047	0.047	0.000	0.000	0.000	0.000
36	A	42	SER	0	0.040	0.018	16.218	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.788	-0.907	15.967	0.336	0.336	0.000	0.000	0.000	0.000
38	A	44	ALA	0	-0.010	-0.004	15.665	0.053	0.053	0.000	0.000	0.000	0.000
39	A	45	ALA	0	-0.010	-0.001	12.559	0.084	0.084	0.000	0.000	0.000	0.000
40	A	46	LEU	0	0.023	0.010	11.217	0.250	0.250	0.000	0.000	0.000	0.000
41	A	47	TYR	0	0.021	-0.003	11.074	0.133	0.133	0.000	0.000	0.000	0.000
42	A	48	ARG	1	0.886	0.966	9.635	-0.974	-0.974	0.000	0.000	0.000	0.000
43	A	49	HIS	0	-0.042	-0.036	5.710	0.515	0.515	0.000	0.000	0.000	0.000
44	A	50	PHE	0	0.009	0.002	6.455	0.063	0.063	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.010	0.004	10.299	-0.076	-0.076	0.000	0.000	0.000	0.000
46	A	52	SER	0	0.027	0.006	13.470	-0.074	-0.074	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.870	0.916	13.752	-0.117	-0.117	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.027	0.020	14.728	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.938	0.943	11.312	-0.187	-0.187	0.000	0.000	0.000	0.000
50	A	56	MET	0	-0.026	0.022	10.208	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	57	PHE	0	0.060	0.015	11.204	-0.096	-0.096	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.802	-0.853	12.758	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.026	0.029	8.949	-0.058	-0.058	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.019	-0.010	9.776	-0.141	-0.141	0.000	0.000	0.000	0.000
55	A	61	ILE	0	0.003	0.000	12.045	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.852	-0.924	10.415	-0.262	-0.262	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.013	0.014	10.495	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	64	ILE	0	0.008	0.006	12.342	0.016	0.016	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.804	-0.886	15.955	-0.170	-0.170	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.863	-0.896	13.552	-0.384	-0.384	0.000	0.000	0.000	0.000
61	A	67	SER	0	-0.049	-0.037	14.710	0.003	0.003	0.000	0.000	0.000	0.000
62	A	68	LEU	0	-0.009	0.002	16.825	0.024	0.024	0.000	0.000	0.000	0.000
63	A	69	MET	0	0.003	0.009	19.865	0.018	0.018	0.000	0.000	0.000	0.000
64	A	70	SER	0	-0.038	-0.036	17.348	0.027	0.027	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.869	0.930	15.810	0.406	0.406	0.000	0.000	0.000	0.000
66	A	72	ILE	0	0.039	0.015	22.251	0.018	0.018	0.000	0.000	0.000	0.000
67	A	73	ASN	0	-0.006	-0.008	23.444	0.011	0.011	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.874	0.929	20.690	0.262	0.262	0.000	0.000	0.000	0.000
69	A	75	ILE	0	-0.027	-0.008	25.415	0.012	0.012	0.000	0.000	0.000	0.000
70	A	76	PHE	0	-0.031	-0.010	28.140	0.013	0.013	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.848	-0.919	27.848	-0.137	-0.137	0.000	0.000	0.000	0.000
72	A	78	GLU	-1	-0.860	-0.921	25.368	-0.201	-0.201	0.000	0.000	0.000	0.000
73	A	79	GLU	-1	-0.828	-0.907	29.965	-0.117	-0.117	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.782	0.868	32.411	0.130	0.130	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.782	-0.895	36.045	-0.083	-0.083	0.000	0.000	0.000	0.000
76	A	82	THR	0	-0.023	-0.022	36.453	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.029	-0.013	36.631	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	84	ASN	0	-0.001	0.003	34.310	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.788	0.884	32.368	0.103	0.103	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.012	0.007	31.785	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.881	0.941	32.304	0.117	0.117	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.009	-0.006	29.172	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.038	0.018	27.562	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	90	MET	0	-0.035	-0.008	27.980	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	91	GLN	0	-0.011	-0.008	27.193	0.000	0.000	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.027	-0.004	22.029	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.011	-0.007	24.299	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.010	-0.001	24.901	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	95	ALA	0	0.034	0.014	25.304	0.000	0.000	0.000	0.000	0.000	0.000
90	A	96	PHE	0	-0.032	-0.014	16.720	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.032	0.014	21.080	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.838	-0.901	22.897	-0.128	-0.128	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.891	0.943	17.569	0.294	0.294	0.000	0.000	0.000	0.000
94	A	100	ASN	0	-0.075	-0.038	17.359	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	101	PRO	0	0.064	0.032	19.748	0.010	0.010	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.028	0.002	18.663	0.015	0.015	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.011	-0.018	14.144	0.015	0.015	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.025	0.017	18.183	0.012	0.012	0.000	0.000	0.000	0.000
99	A	105	ARG	1	0.812	0.913	21.233	0.071	0.071	0.000	0.000	0.000	0.000
100	A	106	ILE	0	-0.042	-0.008	15.800	0.019	0.019	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.009	0.000	20.196	0.012	0.012	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.012	-0.011	22.239	0.013	0.013	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.015	0.011	23.725	0.011	0.011	0.000	0.000	0.000	0.000
104	A	110	HIS	0	-0.019	-0.032	24.438	0.017	0.017	0.000	0.000	0.000	0.000
105	A	111	ALA	0	0.011	0.002	20.184	0.013	0.013	0.000	0.000	0.000	0.000
106	A	112	LEU	0	0.001	-0.010	18.335	0.017	0.017	0.000	0.000	0.000	0.000
107	A	113	MET	0	-0.005	0.018	22.052	0.009	0.009	0.000	0.000	0.000	0.000
108	A	114	PHE	0	-0.045	-0.003	22.512	0.013	0.013	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.813	-0.888	18.987	0.121	0.121	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.002	-0.013	21.077	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.808	-0.908	21.904	0.012	0.012	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.865	0.915	16.152	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	119	LEU	0	-0.074	-0.025	16.828	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.888	0.919	20.168	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.834	-0.906	23.283	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	122	ARG	1	0.723	0.832	14.100	0.123	0.123	0.000	0.000	0.000	0.000
117	A	123	ILE	0	-0.018	0.000	19.048	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.012	-0.015	22.288	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	125	GLN	0	-0.021	-0.020	22.974	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.026	0.000	19.628	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	127	PHE	0	0.045	0.011	23.245	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.777	-0.834	26.482	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.845	0.901	19.447	0.168	0.168	0.000	0.000	0.000	0.000
124	A	130	ILE	0	0.016	0.018	23.549	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.802	-0.898	27.288	-0.068	-0.068	0.000	0.000	0.000	0.000
126	A	132	THR	0	-0.033	-0.039	29.959	0.005	0.005	0.000	0.000	0.000	0.000
127	A	133	SER	0	0.002	-0.011	27.864	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.029	-0.011	30.356	0.001	0.001	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.751	0.833	32.715	0.076	0.076	0.000	0.000	0.000	0.000
130	A	136	GLN	0	-0.062	-0.030	31.172	0.001	0.001	0.000	0.000	0.000	0.000
131	A	137	ILE	0	0.003	0.004	30.852	0.004	0.004	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.018	-0.005	35.205	0.004	0.004	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.915	0.931	38.267	0.067	0.067	0.000	0.000	0.000	0.000
134	A	140	GLU	-1	-0.758	-0.847	35.770	-0.092	-0.092	0.000	0.000	0.000	0.000
135	A	141	ARG	1	0.846	0.925	39.806	0.070	0.070	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.791	0.889	42.250	0.055	0.055	0.000	0.000	0.000	0.000
137	A	142	LEU	0	-0.032	-0.013	41.346	0.003	0.003	0.000	0.000	0.000	0.000
138	A	142	ARG	1	0.819	0.887	35.221	0.098	0.098	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.757	-0.843	42.331	-0.072	-0.072	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.016	0.043	45.626	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.818	0.879	45.442	0.065	0.065	0.000	0.000	0.000	0.000
142	A	148	SER	0	0.030	0.019	46.738	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	149	PHE	0	-0.002	0.009	40.475	0.000	0.000	0.000	0.000	0.000	0.000
144	A	150	PRO	0	-0.075	-0.035	45.857	0.002	0.002	0.000	0.000	0.000	0.000
145	A	151	VAL	0	0.014	0.000	43.796	0.002	0.002	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.754	-0.862	43.012	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	153	GLU	-1	-0.846	-0.937	39.851	-0.058	-0.058	0.000	0.000	0.000	0.000
148	A	154	ASN	0	-0.046	-0.027	38.482	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	155	ILE	0	0.035	0.017	38.477	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.032	-0.011	39.087	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	157	ALA	0	0.000	-0.006	34.870	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	158	ALA	0	0.060	0.040	34.877	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	159	GLN	0	-0.066	-0.041	35.919	0.001	0.001	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.048	-0.018	34.270	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	161	LEU	0	0.031	0.006	28.375	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	162	GLY	0	0.091	0.051	31.810	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	163	GLN	0	-0.043	-0.012	34.110	0.006	0.006	0.000	0.000	0.000	0.000
158	A	164	VAL	0	0.001	0.010	28.004	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.882	-0.943	28.979	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	166	GLY	0	0.006	0.000	30.294	0.003	0.003	0.000	0.000	0.000	0.000
161	A	167	SER	0	-0.075	-0.060	30.861	0.005	0.005	0.000	0.000	0.000	0.000
162	A	168	LEU	0	-0.004	-0.002	24.892	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	169	ASN	0	0.031	0.004	28.131	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.905	0.961	30.124	0.066	0.066	0.000	0.000	0.000	0.000
165	A	171	PHE	0	0.030	0.039	24.342	0.007	0.007	0.000	0.000	0.000	0.000
166	A	172	VAL	0	0.030	0.016	25.111	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.896	0.948	27.817	0.048	0.048	0.000	0.000	0.000	0.000
168	A	174	SER	0	-0.083	-0.064	30.601	0.004	0.004	0.000	0.000	0.000	0.000
169	A	175	ASP	-1	-0.841	-0.917	28.336	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	176	PHE	0	-0.007	0.005	23.343	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	177	LYS	1	0.885	0.943	28.493	0.064	0.064	0.000	0.000	0.000	0.000
172	A	178	TYR	0	-0.087	-0.050	31.966	0.001	0.001	0.000	0.000	0.000	0.000
173	A	179	LEU	0	0.032	0.018	28.849	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	180	PRO	0	0.008	0.000	26.787	0.005	0.005	0.000	0.000	0.000	0.000
175	A	181	THR	0	-0.038	-0.047	28.620	0.004	0.004	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.028	-0.012	31.375	0.003	0.003	0.000	0.000	0.000	0.000
177	A	183	ASN	0	-0.082	-0.041	34.363	0.006	0.006	0.000	0.000	0.000	0.000
178	A	184	PHE	0	0.011	0.003	33.568	0.002	0.002	0.000	0.000	0.000	0.000
179	A	185	ASP	-1	-0.908	-0.954	35.702	-0.085	-0.085	0.000	0.000	0.000	0.000
180	A	186	GLU	-1	-0.764	-0.878	38.074	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	187	TYR	0	-0.020	-0.004	36.814	0.002	0.002	0.000	0.000	0.000	0.000
182	A	188	TRP	0	0.027	0.001	37.043	0.002	0.002	0.000	0.000	0.000	0.000
183	A	189	ALA	0	-0.006	0.016	39.427	0.002	0.002	0.000	0.000	0.000	0.000
184	A	190	LEU	0	-0.040	-0.019	42.740	0.003	0.003	0.000	0.000	0.000	0.000
185	A	191	LEU	0	-0.005	0.002	38.957	0.003	0.003	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.051	-0.058	40.976	0.003	0.003	0.000	0.000	0.000	0.000
187	A	193	ALA	0	0.022	0.016	42.828	0.001	0.001	0.000	0.000	0.000	0.000
188	A	194	GLN	0	0.011	0.005	46.308	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	ILE	0	-0.027	-0.008	40.799	0.002	0.002	0.000	0.000	0.000	0.000
190	A	196	LYS	1	0.932	0.986	45.077	0.045	0.045	0.000	0.000	0.000	0.000

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