FMO DATABASE

FMODB ID: 94442

Calculation Name: 4F2H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F2H

Chain ID: A

ChEMBL ID:

UniProt ID: P32917

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	OptH
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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2235542.185413
FMO2-HF: Nuclear repulsion	2159878.978127
FMO2-HF: Total energy	-75663.207286
FMO2-MP2: Total energy	-75886.924631

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:584:SER)

Summations of interaction energy for fragment #1(A:584: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.
-15.44	-12.444	11.431	-7.418	-7.009	-0.002

Interaction energy analysis for fragmet #1(A:584:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.015

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	586	VAL	0	0.024	0.002	2.350	-4.859	-2.394	1.634	-1.734	-2.365	0.012
4	A	587	ASP	-1	-0.834	-0.903	1.828	-8.907	-9.307	9.783	-5.382	-4.001	-0.015
5	A	588	SER	0	-0.029	0.025	3.588	-0.350	0.435	0.015	-0.277	-0.523	0.001
6	A	589	ILE	0	-0.005	-0.008	5.501	-0.336	-0.336	0.000	0.000	0.000	0.000
7	A	590	GLN	0	0.051	0.019	6.358	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	591	SER	0	0.025	0.031	6.510	-0.141	-0.141	0.000	0.000	0.000	0.000
9	A	592	VAL	0	0.015	0.023	9.162	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	593	LEU	0	-0.014	-0.003	11.346	-0.066	-0.066	0.000	0.000	0.000	0.000
11	A	594	THR	0	-0.022	-0.055	11.133	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	595	THR	0	0.008	0.003	12.193	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	596	ILE	0	-0.027	-0.019	14.663	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	597	SER	0	-0.034	0.000	16.578	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	598	SER	0	0.051	-0.010	16.542	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	599	ILE	0	0.009	-0.004	17.955	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	600	LEU	0	-0.027	-0.013	20.579	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	601	SER	0	-0.027	-0.022	21.721	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	602	LEU	0	0.028	0.029	23.232	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	603	LYS	1	0.881	0.930	24.197	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	604	ARG	1	0.923	0.980	25.552	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	605	GLU	-1	-0.938	-0.966	28.113	0.015	0.015	0.000	0.000	0.000	0.000
23	A	606	LYS	1	0.829	0.915	30.336	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	607	PRO	0	-0.012	0.003	28.613	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	608	ASP	-1	-0.811	-0.913	31.826	0.009	0.009	0.000	0.000	0.000	0.000
26	A	609	ASN	0	-0.049	-0.053	32.961	0.002	0.002	0.000	0.000	0.000	0.000
27	A	610	LEU	0	0.010	0.004	25.963	0.001	0.001	0.000	0.000	0.000	0.000
28	A	611	ALA	0	-0.005	0.004	28.748	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	612	ILE	0	-0.011	-0.015	23.690	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	613	ILE	0	-0.010	-0.006	24.976	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	614	LEU	0	-0.007	-0.009	21.768	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	615	GLN	0	-0.010	-0.016	21.501	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	616	ILE	0	0.026	0.000	20.517	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	617	ASP	-1	-0.913	-0.962	19.283	-0.264	-0.264	0.000	0.000	0.000	0.000
35	A	618	PHE	0	0.106	0.000	20.105	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	619	THR	0	-0.088	-0.022	21.377	0.001	0.001	0.000	0.000	0.000	0.000
37	A	620	LYS	1	0.913	0.951	15.253	0.424	0.424	0.000	0.000	0.000	0.000
38	A	621	LEU	0	-0.084	-0.003	15.870	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	622	LYS	1	0.914	0.962	11.474	0.357	0.357	0.000	0.000	0.000	0.000
40	A	623	GLU	-1	-0.886	-0.913	15.541	-0.130	-0.130	0.000	0.000	0.000	0.000
41	A	624	GLU	-1	-0.768	-0.915	18.146	-0.147	-0.147	0.000	0.000	0.000	0.000
42	A	625	ASP	-1	-0.906	-0.933	19.702	-0.084	-0.084	0.000	0.000	0.000	0.000
43	A	626	SER	0	0.037	-0.009	17.185	0.009	0.009	0.000	0.000	0.000	0.000
44	A	627	LEU	0	-0.094	-0.058	19.515	0.007	0.007	0.000	0.000	0.000	0.000
45	A	628	ILE	0	0.016	-0.007	22.944	0.009	0.009	0.000	0.000	0.000	0.000
46	A	629	VAL	0	0.046	0.035	19.569	0.009	0.009	0.000	0.000	0.000	0.000
47	A	630	VAL	0	0.011	0.010	21.208	0.009	0.009	0.000	0.000	0.000	0.000
48	A	631	TYR	0	-0.047	-0.021	23.271	0.008	0.008	0.000	0.000	0.000	0.000
49	A	632	ASN	0	0.038	0.005	24.822	0.003	0.003	0.000	0.000	0.000	0.000
50	A	633	SER	0	-0.015	-0.019	22.506	0.011	0.011	0.000	0.000	0.000	0.000
51	A	634	LEU	0	-0.016	-0.011	24.855	0.005	0.005	0.000	0.000	0.000	0.000
52	A	635	LYS	1	0.923	0.953	27.234	0.027	0.027	0.000	0.000	0.000	0.000
53	A	636	ALA	0	0.034	0.080	26.934	0.004	0.004	0.000	0.000	0.000	0.000
54	A	637	LEU	0	0.020	-0.004	24.537	0.005	0.005	0.000	0.000	0.000	0.000
55	A	638	THR	0	-0.132	-0.116	28.650	0.001	0.001	0.000	0.000	0.000	0.000
56	A	639	ILE	0	-0.020	-0.001	31.250	0.001	0.001	0.000	0.000	0.000	0.000
57	A	640	LYS	1	0.894	0.968	29.921	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	641	PHE	0	-0.039	-0.031	28.380	0.000	0.000	0.000	0.000	0.000	0.000
59	A	642	ALA	0	0.085	0.042	33.187	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	643	ARG	1	0.812	0.885	35.835	0.005	0.005	0.000	0.000	0.000	0.000
61	A	644	LEU	0	0.036	0.041	28.383	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	645	GLN	0	-0.045	-0.014	31.587	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	646	PHE	0	0.018	0.017	28.585	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	647	CYS	0	-0.035	-0.025	28.093	0.000	0.000	0.000	0.000	0.000	0.000
65	A	648	PHE	0	0.044	0.045	25.790	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	649	VAL	0	0.016	0.024	25.506	0.004	0.004	0.000	0.000	0.000	0.000
67	A	650	ASP	-1	-0.700	-0.841	25.573	-0.149	-0.149	0.000	0.000	0.000	0.000
68	A	651	ARG	1	0.966	0.954	22.887	0.211	0.211	0.000	0.000	0.000	0.000
69	A	652	ASN	0	-0.139	-0.084	24.125	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	653	ASN	0	0.000	-0.004	26.556	0.002	0.002	0.000	0.000	0.000	0.000
71	A	654	TYR	0	-0.009	-0.006	27.687	0.013	0.013	0.000	0.000	0.000	0.000
72	A	655	VAL	0	-0.012	-0.007	29.698	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	656	LEU	0	-0.050	-0.022	28.057	0.002	0.002	0.000	0.000	0.000	0.000
74	A	657	ASP	-1	-0.844	-0.939	31.444	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	658	TYR	0	-0.020	-0.028	31.609	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	659	GLY	0	0.013	0.015	33.188	0.003	0.003	0.000	0.000	0.000	0.000
77	A	660	SER	0	0.032	0.018	33.679	0.000	0.000	0.000	0.000	0.000	0.000
78	A	661	VAL	0	0.044	0.013	29.627	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	662	LEU	0	-0.018	-0.005	32.721	0.000	0.000	0.000	0.000	0.000	0.000
80	A	663	HIS	0	-0.017	-0.027	35.497	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	664	LYS	1	0.870	0.949	35.367	0.043	0.043	0.000	0.000	0.000	0.000
82	A	665	ILE	0	0.000	0.022	30.070	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	666	ASP	-1	-0.772	-0.871	34.107	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	667	SER	0	-0.067	-0.009	34.605	0.002	0.002	0.000	0.000	0.000	0.000
85	A	668	LEU	0	0.033	0.010	27.265	0.000	0.000	0.000	0.000	0.000	0.000
86	A	669	ASP	-1	-0.826	-0.936	30.345	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	670	SER	0	-0.050	-0.021	32.349	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	671	ILE	0	-0.009	0.007	26.200	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	672	SER	0	-0.066	-0.026	28.305	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	673	ASN	0	0.081	0.008	29.359	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	674	LEU	0	-0.078	-0.023	29.572	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	675	LYS	1	0.882	0.948	25.489	0.122	0.122	0.000	0.000	0.000	0.000
93	A	676	SER	0	-0.084	-0.042	29.311	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	677	LYS	1	0.933	0.989	32.269	0.080	0.080	0.000	0.000	0.000	0.000
95	A	678	SER	0	0.001	0.000	32.973	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	679	SER	0	-0.024	-0.047	33.627	0.006	0.006	0.000	0.000	0.000	0.000
97	A	680	SER	0	0.008	0.004	35.240	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	681	THR	0	0.007	0.012	34.787	0.002	0.002	0.000	0.000	0.000	0.000
99	A	682	GLN	0	-0.025	-0.006	30.472	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	683	PHE	0	0.007	0.005	27.452	0.008	0.008	0.000	0.000	0.000	0.000
101	A	684	SER	0	0.017	0.008	30.214	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	685	PRO	0	0.040	0.016	28.750	0.006	0.006	0.000	0.000	0.000	0.000
103	A	686	ILE	0	0.074	0.018	31.194	0.005	0.005	0.000	0.000	0.000	0.000
104	A	687	TRP	0	-0.004	0.024	32.276	0.002	0.002	0.000	0.000	0.000	0.000
105	A	688	LEU	0	0.048	0.022	29.655	0.004	0.004	0.000	0.000	0.000	0.000
106	A	689	LYS	1	0.849	0.933	33.692	0.038	0.038	0.000	0.000	0.000	0.000
107	A	690	ASN	0	-0.003	-0.005	35.514	0.006	0.006	0.000	0.000	0.000	0.000
108	A	691	THR	0	-0.067	-0.017	36.224	0.003	0.003	0.000	0.000	0.000	0.000
109	A	692	LEU	0	-0.081	-0.053	33.448	0.002	0.002	0.000	0.000	0.000	0.000
110	A	693	TYR	0	-0.070	-0.040	33.912	0.005	0.005	0.000	0.000	0.000	0.000
111	A	694	PRO	0	0.025	0.015	39.126	0.000	0.000	0.000	0.000	0.000	0.000
112	A	695	GLU	-1	-0.919	-0.959	42.391	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	696	ASN	0	-0.063	-0.030	40.335	0.000	0.000	0.000	0.000	0.000	0.000
114	A	697	ILE	0	0.028	0.008	35.651	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	698	HIS	0	-0.010	-0.001	38.987	0.002	0.002	0.000	0.000	0.000	0.000
116	A	699	GLU	-1	-0.849	-0.892	36.244	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	700	HIS	1	0.853	0.931	33.564	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	701	LEU	0	0.018	0.018	31.128	0.001	0.001	0.000	0.000	0.000	0.000
119	A	702	GLY	0	-0.020	-0.008	28.173	0.001	0.001	0.000	0.000	0.000	0.000
120	A	703	ILE	0	-0.032	-0.024	25.910	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	704	VAL	0	0.042	0.023	21.173	0.001	0.001	0.000	0.000	0.000	0.000
122	A	705	ALA	0	-0.011	0.002	21.739	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	706	VAL	0	0.031	0.020	17.067	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	707	SER	0	0.004	-0.010	17.588	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	708	ASN	0	0.080	0.043	15.456	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	709	SER	0	-0.035	-0.007	16.248	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	710	ASN	0	0.008	-0.021	17.205	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	711	MET	0	0.013	0.018	15.421	0.039	0.039	0.000	0.000	0.000	0.000
129	A	712	GLU	-1	-0.925	-0.946	18.618	-0.213	-0.213	0.000	0.000	0.000	0.000
130	A	713	ALA	0	0.039	0.000	22.205	0.015	0.015	0.000	0.000	0.000	0.000
131	A	714	LYS	1	0.926	0.953	23.651	0.140	0.140	0.000	0.000	0.000	0.000
132	A	715	LYS	1	0.911	0.974	24.108	0.196	0.196	0.000	0.000	0.000	0.000
133	A	716	SER	0	0.035	0.054	19.716	0.011	0.011	0.000	0.000	0.000	0.000
134	A	717	ILE	0	0.092	0.034	21.740	0.011	0.011	0.000	0.000	0.000	0.000
135	A	718	LEU	0	0.010	0.048	16.811	0.018	0.018	0.000	0.000	0.000	0.000
136	A	719	PHE	0	0.022	0.012	19.371	0.011	0.011	0.000	0.000	0.000	0.000
137	A	720	GLN	0	-0.012	0.007	22.693	0.025	0.025	0.000	0.000	0.000	0.000
138	A	721	ASP	-1	-0.778	-0.845	25.538	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	722	TYR	0	-0.022	-0.076	24.294	0.008	0.008	0.000	0.000	0.000	0.000
140	A	723	ARG	1	0.907	0.892	28.861	0.067	0.067	0.000	0.000	0.000	0.000
141	A	724	CYS	0	-0.063	0.022	31.100	0.005	0.005	0.000	0.000	0.000	0.000
142	A	725	PHE	0	0.036	-0.010	31.007	0.003	0.003	0.000	0.000	0.000	0.000
143	A	726	THR	0	-0.123	-0.064	32.635	0.004	0.004	0.000	0.000	0.000	0.000
144	A	727	SER	0	0.011	0.011	33.615	0.000	0.000	0.000	0.000	0.000	0.000
145	A	728	PHE	0	0.047	0.007	36.308	0.000	0.000	0.000	0.000	0.000	0.000
146	A	729	GLY	0	0.004	-0.005	38.005	0.002	0.002	0.000	0.000	0.000	0.000
147	A	730	ARG	1	0.897	0.976	31.616	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	731	ARG	1	0.994	0.987	30.066	0.012	0.012	0.000	0.000	0.000	0.000
149	A	732	ARG	1	0.963	0.972	25.041	0.044	0.044	0.000	0.000	0.000	0.000
150	A	733	PRO	0	-0.002	0.014	27.737	0.007	0.007	0.000	0.000	0.000	0.000
151	A	734	ASN	0	0.002	0.009	26.971	0.001	0.001	0.000	0.000	0.000	0.000
152	A	735	GLU	-1	-0.885	-0.964	23.702	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	736	LEU	0	0.013	0.007	18.449	0.003	0.003	0.000	0.000	0.000	0.000
154	A	737	LYS	1	0.858	0.941	19.206	0.113	0.113	0.000	0.000	0.000	0.000
155	A	738	ILE	0	0.012	0.000	13.969	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	739	LYS	1	0.883	0.954	12.186	0.498	0.498	0.000	0.000	0.000	0.000
157	A	740	VAL	0	-0.035	-0.021	11.953	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	741	GLY	0	-0.045	-0.035	9.559	0.000	0.000	0.000	0.000	0.000	0.000
159	A	742	TYR	0	-0.019	-0.026	4.651	0.061	0.207	-0.001	-0.025	-0.120	0.000
160	A	743	LEU	0	-0.048	-0.016	7.773	0.100	0.100	0.000	0.000	0.000	0.000
161	A	744	ASN	0	0.005	0.008	7.541	-0.438	-0.438	0.000	0.000	0.000	0.000
162	A	745	VAL	0	-0.050	-0.035	9.624	0.137	0.137	0.000	0.000	0.000	0.000
163	A	746	ASP	-1	-0.783	-0.832	12.465	-0.277	-0.277	0.000	0.000	0.000	0.000
164	A	747	TYR	0	-0.042	-0.055	14.035	0.027	0.027	0.000	0.000	0.000	0.000
165	A	748	SER	0	-0.010	-0.054	15.306	0.030	0.030	0.000	0.000	0.000	0.000
166	A	749	ASP	-1	-0.910	-0.936	17.620	-0.142	-0.142	0.000	0.000	0.000	0.000
167	A	750	LYS	1	0.813	0.905	19.819	0.227	0.227	0.000	0.000	0.000	0.000
168	A	751	ILE	0	-0.064	-0.022	17.575	0.009	0.009	0.000	0.000	0.000	0.000
169	A	752	ASP	-1	-0.917	-0.975	19.442	-0.107	-0.107	0.000	0.000	0.000	0.000
170	A	753	GLU	-1	-0.945	-0.957	17.007	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	754	LEU	0	-0.046	-0.016	14.128	0.009	0.009	0.000	0.000	0.000	0.000
172	A	755	VAL	0	-0.018	-0.008	12.721	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	756	GLU	-1	-0.835	-0.921	8.641	-0.991	-0.991	0.000	0.000	0.000	0.000
174	A	757	ALA	0	0.008	0.011	9.099	0.054	0.054	0.000	0.000	0.000	0.000
175	A	758	SER	0	0.027	0.013	7.406	-0.170	-0.170	0.000	0.000	0.000	0.000
176	A	759	SER	0	-0.035	-0.006	9.423	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	760	TRP	0	0.000	-0.005	13.065	0.015	0.015	0.000	0.000	0.000	0.000
178	A	761	THR	0	0.069	0.003	15.409	0.006	0.006	0.000	0.000	0.000	0.000
179	A	762	PHE	0	0.066	0.031	12.476	0.019	0.019	0.000	0.000	0.000	0.000
180	A	763	VAL	0	0.008	0.021	13.853	0.015	0.015	0.000	0.000	0.000	0.000
181	A	764	LEU	0	0.004	0.011	16.002	0.012	0.012	0.000	0.000	0.000	0.000
182	A	765	GLU	-1	-0.848	-0.919	18.060	0.069	0.069	0.000	0.000	0.000	0.000
183	A	766	THR	0	-0.012	-0.024	15.943	0.021	0.021	0.000	0.000	0.000	0.000
184	A	767	LEU	0	-0.045	-0.019	18.510	0.004	0.004	0.000	0.000	0.000	0.000
185	A	768	CYS	0	-0.038	-0.020	20.961	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	769	TYR	0	0.062	0.035	18.934	0.000	0.000	0.000	0.000	0.000	0.000
187	A	770	SER	0	-0.069	-0.020	20.794	0.006	0.006	0.000	0.000	0.000	0.000
188	A	771	PHE	0	-0.077	-0.060	23.335	0.000	0.000	0.000	0.000	0.000	0.000
189	A	772	GLY	0	-0.024	-0.008	26.163	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	773	LEU	0	-0.019	0.003	26.471	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	774	SER	0	-0.012	0.003	24.682	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:584:SER)