FMO DATABASE

FMODB ID: 2L2NR

Calculation Name: 2VGE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VGE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WUF5

Base Structure: X-ray

Registration Date: 2023-09-26

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2224875.137509
FMO2-HF: Nuclear repulsion	2144098.016412
FMO2-HF: Total energy	-80777.121097
FMO2-MP2: Total energy	-81008.835153

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:616:SER)

Summations of interaction energy for fragment #1(A:616: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.
-7.964	-6.825	-0.006	-0.566	-0.567	0.003

Interaction energy analysis for fragmet #1(A:616:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.008

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	618	ARG	1	0.973	0.992	3.824	0.080	1.146	-0.005	-0.565	-0.496	0.003
4	A	619	LYS	1	0.949	0.955	6.036	0.809	0.809	0.000	0.000	0.000	0.000
5	A	620	ALA	0	0.003	0.010	8.489	-0.174	-0.174	0.000	0.000	0.000	0.000
6	A	621	ARG	1	0.856	0.918	11.667	0.342	0.342	0.000	0.000	0.000	0.000
7	A	622	ARG	1	0.973	0.970	13.072	-0.245	-0.245	0.000	0.000	0.000	0.000
8	A	623	ALA	0	0.035	-0.003	15.518	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	624	ARG	1	0.939	0.971	18.847	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	625	LEU	0	0.002	0.022	14.478	0.008	0.008	0.000	0.000	0.000	0.000
11	A	626	ASN	0	0.044	0.017	18.178	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	627	PRO	0	0.025	-0.007	15.985	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	628	LEU	0	0.055	0.041	15.987	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	629	VAL	0	0.013	0.002	17.023	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	630	LEU	0	-0.021	-0.013	12.266	0.000	0.000	0.000	0.000	0.000	0.000
16	A	631	LEU	0	-0.007	0.010	12.508	-0.122	-0.122	0.000	0.000	0.000	0.000
17	A	632	LEU	0	0.027	0.011	13.898	-0.086	-0.086	0.000	0.000	0.000	0.000
18	A	633	ASP	-1	-0.876	-0.926	12.941	-0.304	-0.304	0.000	0.000	0.000	0.000
19	A	634	ALA	0	-0.047	-0.012	9.691	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	635	ALA	0	-0.006	-0.006	10.858	-0.146	-0.146	0.000	0.000	0.000	0.000
21	A	636	LEU	0	-0.008	0.007	13.597	0.012	0.012	0.000	0.000	0.000	0.000
22	A	637	THR	0	-0.083	-0.064	10.337	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	638	GLY	0	0.036	0.028	10.437	0.041	0.041	0.000	0.000	0.000	0.000
24	A	639	GLU	-1	-0.971	-0.969	4.967	-2.917	-2.844	-0.001	-0.001	-0.071	0.000
25	A	640	LEU	0	0.043	0.011	7.464	0.208	0.208	0.000	0.000	0.000	0.000
26	A	641	GLU	-1	-0.855	-0.930	5.214	-4.891	-4.891	0.000	0.000	0.000	0.000
27	A	642	VAL	0	-0.065	-0.042	6.122	0.750	0.750	0.000	0.000	0.000	0.000
28	A	643	VAL	0	0.039	0.023	8.694	0.429	0.429	0.000	0.000	0.000	0.000
29	A	644	GLN	0	-0.040	-0.024	11.196	0.042	0.042	0.000	0.000	0.000	0.000
30	A	645	GLN	0	-0.076	-0.036	11.033	0.179	0.179	0.000	0.000	0.000	0.000
31	A	646	ALA	0	-0.010	-0.013	12.784	0.169	0.169	0.000	0.000	0.000	0.000
32	A	647	VAL	0	0.036	0.005	14.789	0.105	0.105	0.000	0.000	0.000	0.000
33	A	648	LYS	1	0.883	0.954	15.842	0.671	0.671	0.000	0.000	0.000	0.000
34	A	649	GLU	-1	-0.881	-0.902	16.050	-0.274	-0.274	0.000	0.000	0.000	0.000
35	A	650	MET	0	-0.070	-0.008	18.693	0.031	0.031	0.000	0.000	0.000	0.000
36	A	651	ASN	0	-0.006	-0.015	20.648	0.000	0.000	0.000	0.000	0.000	0.000
37	A	652	ASP	-1	-0.779	-0.894	23.439	-0.260	-0.260	0.000	0.000	0.000	0.000
38	A	653	PRO	0	-0.008	-0.011	20.271	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	654	SER	0	-0.040	-0.026	21.026	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	655	GLN	0	-0.086	-0.039	21.909	0.029	0.029	0.000	0.000	0.000	0.000
41	A	656	PRO	0	0.015	0.023	22.402	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	657	ASN	0	-0.013	-0.017	22.305	0.018	0.018	0.000	0.000	0.000	0.000
43	A	658	GLU	-1	-0.941	-0.991	24.503	-0.096	-0.096	0.000	0.000	0.000	0.000
44	A	659	GLU	-1	-0.899	-0.929	26.037	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	660	GLY	0	0.003	0.015	27.365	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	661	ILE	0	-0.012	-0.001	21.593	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	662	THR	0	0.019	-0.018	21.980	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	663	ALA	0	0.012	-0.023	16.871	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	664	LEU	0	0.040	0.017	18.182	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	665	HIS	0	0.056	0.050	20.311	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	666	ASN	0	0.009	-0.018	17.069	0.039	0.039	0.000	0.000	0.000	0.000
52	A	667	ALA	0	-0.012	0.000	16.229	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	668	ILE	0	-0.028	-0.006	17.183	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	669	CYS	0	-0.051	-0.020	20.215	0.019	0.019	0.000	0.000	0.000	0.000
55	A	670	GLY	0	-0.021	-0.005	16.368	0.027	0.027	0.000	0.000	0.000	0.000
56	A	671	ALA	0	-0.014	0.007	16.578	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	672	ASN	0	-0.034	-0.016	13.394	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	673	TYR	0	-0.012	-0.051	15.471	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	674	SER	0	-0.023	0.001	13.169	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	675	ILE	0	-0.014	-0.021	10.752	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	676	VAL	0	0.025	0.015	14.687	0.049	0.049	0.000	0.000	0.000	0.000
62	A	677	ASP	-1	-0.854	-0.918	18.373	-0.493	-0.493	0.000	0.000	0.000	0.000
63	A	678	PHE	0	-0.077	-0.029	15.041	0.022	0.022	0.000	0.000	0.000	0.000
64	A	679	LEU	0	0.003	-0.012	16.766	0.045	0.045	0.000	0.000	0.000	0.000
65	A	680	ILE	0	0.029	0.022	19.147	0.049	0.049	0.000	0.000	0.000	0.000
66	A	681	THR	0	-0.051	-0.035	20.772	0.045	0.045	0.000	0.000	0.000	0.000
67	A	682	ALA	0	-0.092	-0.045	19.569	0.026	0.026	0.000	0.000	0.000	0.000
68	A	683	GLY	0	-0.008	0.000	21.718	0.024	0.024	0.000	0.000	0.000	0.000
69	A	684	ALA	0	-0.066	-0.022	21.438	0.023	0.023	0.000	0.000	0.000	0.000
70	A	685	ASN	0	0.038	-0.002	23.589	0.016	0.016	0.000	0.000	0.000	0.000
71	A	686	VAL	0	0.044	0.017	25.433	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	687	ASN	0	-0.030	-0.025	27.153	0.008	0.008	0.000	0.000	0.000	0.000
73	A	688	SER	0	-0.068	-0.029	26.524	0.009	0.009	0.000	0.000	0.000	0.000
74	A	689	PRO	0	0.016	0.006	28.230	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	690	ASP	-1	-0.847	-0.914	27.456	-0.172	-0.172	0.000	0.000	0.000	0.000
76	A	691	SER	0	-0.032	-0.038	29.244	0.009	0.009	0.000	0.000	0.000	0.000
77	A	692	HIS	0	0.008	0.007	30.270	0.016	0.016	0.000	0.000	0.000	0.000
78	A	693	GLY	0	-0.014	-0.025	32.457	0.006	0.006	0.000	0.000	0.000	0.000
79	A	694	TRP	0	-0.021	-0.012	29.146	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	695	THR	0	0.009	-0.009	29.221	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	696	PRO	0	0.007	-0.010	24.797	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	697	LEU	0	0.052	0.023	26.494	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	698	HIS	0	0.012	0.038	29.036	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	699	CYS	0	-0.032	-0.005	24.939	0.007	0.007	0.000	0.000	0.000	0.000
85	A	700	ALA	0	0.033	0.015	25.385	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	701	ALA	0	0.064	0.023	26.333	0.001	0.001	0.000	0.000	0.000	0.000
87	A	702	SER	0	-0.052	-0.001	27.723	0.008	0.008	0.000	0.000	0.000	0.000
88	A	703	CYS	0	-0.106	-0.061	24.642	0.007	0.007	0.000	0.000	0.000	0.000
89	A	704	ASN	0	-0.061	-0.054	26.731	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	705	ASP	-1	-0.750	-0.855	22.854	-0.337	-0.337	0.000	0.000	0.000	0.000
91	A	706	THR	0	0.012	-0.044	26.312	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	707	VAL	0	0.021	0.011	23.549	0.001	0.001	0.000	0.000	0.000	0.000
93	A	708	ILE	0	-0.008	-0.005	20.525	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	709	CYS	0	-0.038	-0.019	24.643	0.007	0.007	0.000	0.000	0.000	0.000
95	A	710	MET	0	-0.008	0.004	28.214	0.007	0.007	0.000	0.000	0.000	0.000
96	A	711	ALA	0	0.012	0.019	24.498	0.007	0.007	0.000	0.000	0.000	0.000
97	A	712	LEU	0	0.009	0.003	24.547	0.000	0.000	0.000	0.000	0.000	0.000
98	A	713	VAL	0	0.004	0.000	27.627	0.012	0.012	0.000	0.000	0.000	0.000
99	A	714	GLN	0	-0.072	-0.053	29.321	0.013	0.013	0.000	0.000	0.000	0.000
100	A	715	HIS	0	-0.090	-0.055	26.311	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	716	GLY	0	0.010	0.016	29.561	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	717	ALA	0	-0.004	0.009	29.970	0.005	0.005	0.000	0.000	0.000	0.000
103	A	718	ALA	0	-0.009	-0.017	31.744	0.009	0.009	0.000	0.000	0.000	0.000
104	A	719	ILE	0	-0.010	-0.016	34.462	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	720	PHE	0	0.001	-0.004	36.252	0.001	0.001	0.000	0.000	0.000	0.000
106	A	721	ALA	0	-0.023	0.005	34.828	0.007	0.007	0.000	0.000	0.000	0.000
107	A	722	THR	0	0.007	-0.008	36.623	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	723	THR	0	-0.107	-0.057	33.460	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	724	LEU	0	-0.021	-0.017	35.594	0.008	0.008	0.000	0.000	0.000	0.000
110	A	725	SER	0	-0.023	-0.022	35.804	0.006	0.006	0.000	0.000	0.000	0.000
111	A	726	ASP	-1	-0.898	-0.928	37.082	-0.118	-0.118	0.000	0.000	0.000	0.000
112	A	727	GLY	0	0.025	0.022	39.438	0.002	0.002	0.000	0.000	0.000	0.000
113	A	728	ALA	0	0.015	0.032	37.046	0.001	0.001	0.000	0.000	0.000	0.000
114	A	729	THR	0	0.038	0.007	36.981	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	730	ALA	0	-0.011	-0.019	32.488	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	731	PHE	0	0.024	0.012	34.080	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	732	GLU	-1	-0.862	-0.928	36.381	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	733	LYS	1	0.792	0.894	32.338	0.133	0.133	0.000	0.000	0.000	0.000
119	A	734	CYS	0	-0.075	-0.003	32.356	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	735	ASP	-1	-0.738	-0.874	31.011	-0.121	-0.121	0.000	0.000	0.000	0.000
121	A	736	PRO	0	-0.034	-0.017	32.941	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	737	TYR	0	-0.088	-0.043	33.330	0.010	0.010	0.000	0.000	0.000	0.000
123	A	738	ARG	1	0.814	0.909	26.232	0.173	0.173	0.000	0.000	0.000	0.000
124	A	739	GLU	-1	-0.946	-0.976	27.206	-0.173	-0.173	0.000	0.000	0.000	0.000
125	A	740	GLY	0	0.056	0.013	29.508	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	741	TYR	0	-0.012	0.016	30.990	0.000	0.000	0.000	0.000	0.000	0.000
127	A	742	ALA	0	-0.012	-0.014	33.495	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	743	ASP	-1	-0.881	-0.904	31.481	-0.183	-0.183	0.000	0.000	0.000	0.000
129	A	744	CYS	0	0.022	0.038	30.071	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	745	ALA	0	0.050	0.014	32.727	0.000	0.000	0.000	0.000	0.000	0.000
131	A	746	THR	0	-0.046	-0.041	35.998	0.007	0.007	0.000	0.000	0.000	0.000
132	A	747	TYR	0	0.026	0.017	31.712	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	748	LEU	0	0.037	0.001	32.063	0.001	0.001	0.000	0.000	0.000	0.000
134	A	749	ALA	0	0.000	0.014	35.906	0.005	0.005	0.000	0.000	0.000	0.000
135	A	750	ASP	-1	-0.973	-0.988	38.505	-0.128	-0.128	0.000	0.000	0.000	0.000
136	A	751	VAL	0	-0.019	-0.010	34.766	0.002	0.002	0.000	0.000	0.000	0.000
137	A	752	GLU	-1	-0.875	-0.950	38.202	-0.122	-0.122	0.000	0.000	0.000	0.000
138	A	753	GLN	0	0.001	0.001	40.523	0.006	0.006	0.000	0.000	0.000	0.000
139	A	754	SER	0	-0.065	-0.029	40.214	0.004	0.004	0.000	0.000	0.000	0.000
140	A	755	MET	0	0.008	0.012	39.705	0.000	0.000	0.000	0.000	0.000	0.000
141	A	756	GLY	0	0.038	0.014	42.930	0.005	0.005	0.000	0.000	0.000	0.000
142	A	757	LEU	0	-0.075	-0.033	45.317	0.006	0.006	0.000	0.000	0.000	0.000
143	A	758	MET	0	-0.011	-0.013	42.242	0.004	0.004	0.000	0.000	0.000	0.000
144	A	759	ASN	0	-0.042	-0.019	41.400	0.001	0.001	0.000	0.000	0.000	0.000
145	A	760	SER	0	-0.022	-0.024	43.788	0.001	0.001	0.000	0.000	0.000	0.000
146	A	761	GLY	0	0.044	0.030	46.238	0.004	0.004	0.000	0.000	0.000	0.000
147	A	762	ALA	0	-0.063	-0.021	43.889	0.002	0.002	0.000	0.000	0.000	0.000
148	A	763	VAL	0	0.005	0.009	41.174	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	764	TYR	0	-0.005	-0.008	37.753	0.004	0.004	0.000	0.000	0.000	0.000
150	A	765	ALA	0	0.043	0.049	38.859	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	766	LEU	0	-0.024	-0.004	34.172	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	767	TRP	0	-0.014	-0.023	34.004	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	768	ASP	-1	-0.814	-0.894	38.565	-0.111	-0.111	0.000	0.000	0.000	0.000
154	A	769	TYR	0	-0.052	-0.060	41.808	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	770	SER	0	-0.057	-0.044	44.775	0.001	0.001	0.000	0.000	0.000	0.000
156	A	771	ALA	0	0.013	0.014	48.180	0.000	0.000	0.000	0.000	0.000	0.000
157	A	772	GLU	-1	-0.966	-0.980	48.786	-0.074	-0.074	0.000	0.000	0.000	0.000
158	A	773	PHE	0	-0.053	-0.027	52.550	0.005	0.005	0.000	0.000	0.000	0.000
159	A	774	GLY	0	-0.041	-0.024	54.961	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	775	ASP	-1	-0.935	-0.965	56.941	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	776	GLU	-1	-0.741	-0.851	50.949	-0.078	-0.078	0.000	0.000	0.000	0.000
162	A	777	LEU	0	-0.028	-0.017	49.427	0.001	0.001	0.000	0.000	0.000	0.000
163	A	778	SER	0	-0.013	-0.005	48.495	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	779	PHE	0	-0.004	-0.004	42.202	0.000	0.000	0.000	0.000	0.000	0.000
165	A	780	ARG	1	0.753	0.875	42.344	0.099	0.099	0.000	0.000	0.000	0.000
166	A	781	GLU	-1	-0.808	-0.901	35.244	-0.173	-0.173	0.000	0.000	0.000	0.000
167	A	782	GLY	0	-0.013	-0.009	37.796	0.000	0.000	0.000	0.000	0.000	0.000
168	A	783	GLU	-1	-0.870	-0.928	38.607	-0.102	-0.102	0.000	0.000	0.000	0.000
169	A	784	SER	0	-0.035	-0.018	41.820	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	785	VAL	0	0.009	0.000	43.401	0.006	0.006	0.000	0.000	0.000	0.000
171	A	786	THR	0	-0.001	0.009	45.547	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	787	VAL	0	-0.008	0.005	45.924	0.004	0.004	0.000	0.000	0.000	0.000
173	A	788	LEU	0	-0.054	-0.018	48.868	0.001	0.001	0.000	0.000	0.000	0.000
174	A	789	ARG	1	0.758	0.860	52.464	0.069	0.069	0.000	0.000	0.000	0.000
175	A	790	ARG	1	0.821	0.898	45.898	0.096	0.096	0.000	0.000	0.000	0.000
176	A	791	ASP	-1	-0.845	-0.913	50.163	-0.085	-0.085	0.000	0.000	0.000	0.000
177	A	792	GLY	0	-0.014	0.003	52.106	0.003	0.003	0.000	0.000	0.000	0.000
178	A	793	PRO	0	-0.033	-0.026	53.694	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	794	GLU	-1	-0.933	-0.964	55.668	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	795	GLU	-1	-0.916	-0.964	51.263	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	796	THR	0	0.010	0.011	49.363	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	797	ASP	-1	-0.880	-0.923	45.701	-0.095	-0.095	0.000	0.000	0.000	0.000
183	A	798	TRP	0	-0.022	-0.010	46.642	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	799	TRP	0	0.010	0.006	42.674	0.000	0.000	0.000	0.000	0.000	0.000
185	A	800	TRP	0	-0.051	-0.023	49.680	0.000	0.000	0.000	0.000	0.000	0.000
186	A	801	ALA	0	0.014	-0.010	48.975	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	802	ALA	0	0.039	0.013	50.378	0.004	0.004	0.000	0.000	0.000	0.000
188	A	803	LEU	0	-0.006	0.004	47.045	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	804	HIS	0	-0.053	-0.035	47.678	0.006	0.006	0.000	0.000	0.000	0.000
190	A	805	GLY	0	-0.046	-0.027	52.330	0.003	0.003	0.000	0.000	0.000	0.000
191	A	806	GLN	0	-0.059	-0.013	53.498	0.005	0.005	0.000	0.000	0.000	0.000
192	A	807	GLU	-1	-0.867	-0.938	53.600	-0.071	-0.071	0.000	0.000	0.000	0.000
193	A	808	GLY	0	0.002	0.001	53.435	0.003	0.003	0.000	0.000	0.000	0.000
194	A	809	TYR	0	0.010	0.012	51.462	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	810	VAL	0	-0.024	-0.001	46.284	0.000	0.000	0.000	0.000	0.000	0.000
196	A	811	PRO	0	0.065	0.047	44.025	0.000	0.000	0.000	0.000	0.000	0.000
197	A	812	ARG	1	0.955	0.953	43.127	0.094	0.094	0.000	0.000	0.000	0.000
198	A	813	ASN	0	-0.019	-0.010	39.211	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	814	TYR	0	-0.032	-0.018	38.598	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	815	PHE	0	-0.013	-0.014	39.257	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	816	GLY	0	0.060	0.031	36.004	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	817	LEU	0	-0.013	-0.003	36.011	0.006	0.006	0.000	0.000	0.000	0.000
203	A	818	PHE	0	-0.012	-0.009	33.393	0.003	0.003	0.000	0.000	0.000	0.000
204	A	819	PRO	0	0.004	0.007	34.443	0.000	0.000	0.000	0.000	0.000	0.000
205	A	820	ARG	1	0.825	0.914	30.869	0.179	0.179	0.000	0.000	0.000	0.000
206	A	821	VAL	0	0.012	0.016	26.399	0.009	0.009	0.000	0.000	0.000	0.000
207	A	822	LYS	1	0.800	0.894	29.076	0.178	0.178	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:616:SER)