FMO DATABASE

FMODB ID: YV5Y2

Calculation Name: 4QLP-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QLP

Chain ID: B

ChEMBL ID:

UniProt ID: O05442

Base Structure: X-ray

Registration Date: 2023-09-23

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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2240911.184242
FMO2-HF: Nuclear repulsion	2161102.372234
FMO2-HF: Total energy	-79808.812009
FMO2-MP2: Total energy	-80042.964954

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(B:648:SER)

Summations of interaction energy for fragment #1(B:648: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.
-1.176	1.307	-0.015	-1.296	-1.172	0.005

Interaction energy analysis for fragmet #1(B:648:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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	B	650	MET	0	0.019	0.000	3.800	-0.859	1.550	-0.014	-1.289	-1.106	0.005
4	B	651	ARG	1	0.946	0.983	6.444	0.375	0.375	0.000	0.000	0.000	0.000
5	B	652	LEU	0	-0.035	-0.014	8.079	0.047	0.047	0.000	0.000	0.000	0.000
6	B	653	SER	0	-0.016	0.002	11.334	0.007	0.007	0.000	0.000	0.000	0.000
7	B	654	ASP	-1	-0.848	-0.911	14.382	-0.263	-0.263	0.000	0.000	0.000	0.000
8	B	655	GLU	-1	-0.926	-0.977	17.223	-0.192	-0.192	0.000	0.000	0.000	0.000
9	B	656	ALA	0	-0.040	-0.017	20.309	0.002	0.002	0.000	0.000	0.000	0.000
10	B	657	VAL	0	-0.053	-0.032	22.568	0.008	0.008	0.000	0.000	0.000	0.000
11	B	658	ASP	-1	-0.903	-0.935	22.733	-0.149	-0.149	0.000	0.000	0.000	0.000
12	B	659	PRO	0	-0.016	-0.005	24.339	0.008	0.008	0.000	0.000	0.000	0.000
13	B	660	GLN	0	-0.004	-0.001	27.387	0.002	0.002	0.000	0.000	0.000	0.000
14	B	661	TYR	0	0.016	-0.009	27.281	0.002	0.002	0.000	0.000	0.000	0.000
15	B	662	GLY	0	0.007	-0.002	29.051	0.006	0.006	0.000	0.000	0.000	0.000
16	B	663	GLU	-1	-0.982	-0.990	29.462	-0.068	-0.068	0.000	0.000	0.000	0.000
17	B	664	PRO	0	-0.068	-0.046	27.399	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	665	LEU	0	-0.003	0.010	21.965	-0.005	-0.005	0.000	0.000	0.000	0.000
19	B	666	SER	0	-0.037	-0.013	19.653	0.000	0.000	0.000	0.000	0.000	0.000
20	B	667	ARG	1	0.839	0.894	15.000	0.275	0.275	0.000	0.000	0.000	0.000
21	B	668	HIS	0	-0.034	-0.020	19.403	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	669	TRP	0	-0.073	-0.030	18.055	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	670	ASP	-1	-0.803	-0.898	19.964	-0.078	-0.078	0.000	0.000	0.000	0.000
24	B	671	PHE	0	-0.061	-0.034	22.199	0.005	0.005	0.000	0.000	0.000	0.000
25	B	672	THR	0	0.030	0.010	21.622	0.000	0.000	0.000	0.000	0.000	0.000
26	B	673	ASP	-1	-0.887	-0.940	24.628	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	674	ASN	0	0.068	0.025	28.316	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	675	PRO	0	-0.029	-0.007	28.531	0.005	0.005	0.000	0.000	0.000	0.000
29	B	676	ALA	0	0.039	0.009	30.512	0.002	0.002	0.000	0.000	0.000	0.000
30	B	677	ASP	-1	-0.903	-0.922	33.685	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	678	ARG	1	0.992	0.974	35.598	0.015	0.015	0.000	0.000	0.000	0.000
32	B	679	SER	0	-0.099	-0.057	37.443	0.002	0.002	0.000	0.000	0.000	0.000
33	B	680	ARG	1	0.872	0.925	29.030	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	681	ILE	0	-0.038	0.011	34.207	0.000	0.000	0.000	0.000	0.000	0.000
35	B	682	ASN	0	0.015	-0.018	35.046	0.004	0.004	0.000	0.000	0.000	0.000
36	B	683	PRO	0	-0.007	-0.015	36.664	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	684	VAL	0	-0.007	-0.009	39.516	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	685	VAL	0	0.046	0.023	35.590	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	686	ALA	0	-0.021	-0.018	38.864	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	687	GLN	0	-0.072	-0.034	40.641	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	688	LEU	0	-0.014	0.008	39.669	0.000	0.000	0.000	0.000	0.000	0.000
42	B	689	MET	0	-0.082	-0.026	37.805	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	690	GLU	-1	-0.911	-0.964	41.963	-0.018	-0.018	0.000	0.000	0.000	0.000
44	B	691	ASP	-1	-0.841	-0.896	41.598	-0.027	-0.027	0.000	0.000	0.000	0.000
45	B	692	PRO	0	-0.011	-0.008	41.191	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	693	ASN	0	-0.052	-0.034	41.121	0.001	0.001	0.000	0.000	0.000	0.000
47	B	694	ALA	0	-0.030	-0.008	39.382	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	695	PRO	0	-0.003	0.013	35.817	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	696	PHE	0	-0.038	-0.021	30.424	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	697	GLY	0	0.056	0.023	34.250	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	698	ARG	1	0.746	0.825	36.557	0.031	0.031	0.000	0.000	0.000	0.000
52	B	699	ASP	-1	-0.741	-0.856	36.528	-0.047	-0.047	0.000	0.000	0.000	0.000
53	B	700	PRO	0	-0.005	-0.018	36.254	0.003	0.003	0.000	0.000	0.000	0.000
54	B	701	GLN	0	-0.038	-0.013	38.841	0.001	0.001	0.000	0.000	0.000	0.000
55	B	702	GLY	0	0.002	0.010	41.182	0.002	0.002	0.000	0.000	0.000	0.000
56	B	703	GLN	0	-0.080	-0.032	39.750	0.004	0.004	0.000	0.000	0.000	0.000
57	B	704	PRO	0	-0.007	-0.009	39.167	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	705	TYR	0	-0.017	-0.001	33.662	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	706	THR	0	0.024	0.006	34.101	0.002	0.002	0.000	0.000	0.000	0.000
60	B	707	GLN	0	0.058	0.011	28.525	0.000	0.000	0.000	0.000	0.000	0.000
61	B	708	GLU	-1	-0.938	-0.961	29.072	-0.060	-0.060	0.000	0.000	0.000	0.000
62	B	709	ARG	1	0.894	0.924	28.916	0.047	0.047	0.000	0.000	0.000	0.000
63	B	710	TYR	0	0.057	0.036	27.974	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	711	GLN	0	0.014	0.013	24.849	0.000	0.000	0.000	0.000	0.000	0.000
65	B	712	GLU	-1	-0.916	-0.966	24.705	-0.092	-0.092	0.000	0.000	0.000	0.000
66	B	713	ARG	1	0.871	0.953	25.696	0.066	0.066	0.000	0.000	0.000	0.000
67	B	714	PHE	0	-0.003	-0.018	25.908	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	715	ASN	0	-0.016	0.005	22.023	0.007	0.007	0.000	0.000	0.000	0.000
69	B	716	SER	0	0.079	0.032	19.914	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	717	VAL	0	0.016	0.010	14.198	0.005	0.005	0.000	0.000	0.000	0.000
71	B	718	GLY	0	-0.018	0.001	14.198	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	719	PRO	0	0.029	-0.002	10.702	-0.031	-0.031	0.000	0.000	0.000	0.000
73	B	720	TRP	0	-0.069	-0.037	4.567	-0.195	-0.121	-0.001	-0.007	-0.066	0.000
74	B	721	GLY	0	0.019	0.013	8.985	0.024	0.024	0.000	0.000	0.000	0.000
75	B	722	GLN	0	-0.009	0.004	11.559	0.020	0.020	0.000	0.000	0.000	0.000
76	B	723	GLN	0	0.029	0.019	13.803	-0.020	-0.020	0.000	0.000	0.000	0.000
77	B	724	TYR	0	-0.024	-0.014	14.799	0.020	0.020	0.000	0.000	0.000	0.000
78	B	725	SER	0	0.045	0.030	19.463	0.003	0.003	0.000	0.000	0.000	0.000
79	B	726	ASN	0	-0.046	-0.014	22.749	-0.010	-0.010	0.000	0.000	0.000	0.000
80	B	727	PHE	0	0.005	0.002	22.875	0.008	0.008	0.000	0.000	0.000	0.000
81	B	728	PRO	0	0.048	0.032	25.942	-0.007	-0.007	0.000	0.000	0.000	0.000
82	B	729	PRO	0	0.052	0.014	27.168	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	730	ASN	0	-0.016	0.002	28.136	0.003	0.003	0.000	0.000	0.000	0.000
84	B	731	ASN	0	-0.002	-0.009	27.652	0.003	0.003	0.000	0.000	0.000	0.000
85	B	732	GLY	0	0.020	0.016	28.600	0.005	0.005	0.000	0.000	0.000	0.000
86	B	733	ALA	0	0.032	0.044	30.992	0.004	0.004	0.000	0.000	0.000	0.000
87	B	734	VAL	0	0.030	0.017	33.900	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	735	PRO	0	-0.034	-0.027	34.254	0.001	0.001	0.000	0.000	0.000	0.000
89	B	736	GLY	0	-0.020	-0.013	36.476	0.002	0.002	0.000	0.000	0.000	0.000
90	B	737	THR	0	0.015	0.004	38.223	0.003	0.003	0.000	0.000	0.000	0.000
91	B	738	ARG	1	0.795	0.893	31.744	0.059	0.059	0.000	0.000	0.000	0.000
92	B	739	ILE	0	-0.001	0.021	38.954	0.000	0.000	0.000	0.000	0.000	0.000
93	B	740	ALA	0	-0.006	-0.007	40.377	0.000	0.000	0.000	0.000	0.000	0.000
94	B	741	TYR	0	-0.062	-0.041	41.809	0.001	0.001	0.000	0.000	0.000	0.000
95	B	742	THR	0	0.026	-0.005	42.921	0.000	0.000	0.000	0.000	0.000	0.000
96	B	743	ASN	0	-0.018	-0.001	44.714	0.002	0.002	0.000	0.000	0.000	0.000
97	B	744	LEU	0	0.082	0.038	44.751	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	745	GLU	-1	-0.875	-0.942	47.066	-0.012	-0.012	0.000	0.000	0.000	0.000
99	B	746	LYS	1	0.922	0.962	48.906	0.018	0.018	0.000	0.000	0.000	0.000
100	B	747	PHE	0	0.033	0.022	42.685	0.000	0.000	0.000	0.000	0.000	0.000
101	B	748	LEU	0	-0.015	-0.009	47.165	0.000	0.000	0.000	0.000	0.000	0.000
102	B	749	SER	0	-0.066	-0.034	49.223	0.001	0.001	0.000	0.000	0.000	0.000
103	B	750	ASP	-1	-0.897	-0.914	48.347	-0.020	-0.020	0.000	0.000	0.000	0.000
104	B	751	TYR	0	-0.034	-0.032	45.246	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	752	GLY	0	-0.027	0.003	48.086	0.001	0.001	0.000	0.000	0.000	0.000
106	B	753	PRO	0	0.012	-0.021	46.573	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	754	GLN	0	-0.033	-0.011	44.923	0.001	0.001	0.000	0.000	0.000	0.000
108	B	755	LEU	0	0.028	0.016	39.330	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	756	ASP	-1	-0.719	-0.839	39.292	-0.014	-0.014	0.000	0.000	0.000	0.000
110	B	757	ARG	1	0.819	0.911	28.696	0.019	0.019	0.000	0.000	0.000	0.000
111	B	758	ILE	0	0.030	0.033	32.784	0.003	0.003	0.000	0.000	0.000	0.000
112	B	759	GLY	0	0.044	0.023	30.399	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	760	GLY	0	-0.016	-0.013	29.213	0.003	0.003	0.000	0.000	0.000	0.000
114	B	761	ASP	-1	-0.867	-0.938	29.946	0.001	0.001	0.000	0.000	0.000	0.000
115	B	762	GLN	0	0.034	-0.008	24.336	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	763	GLY	0	-0.022	0.002	26.535	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	764	LYS	1	0.898	0.939	25.711	0.040	0.040	0.000	0.000	0.000	0.000
118	B	765	TYR	0	0.013	0.017	29.507	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	766	LEU	0	-0.027	-0.009	32.500	0.003	0.003	0.000	0.000	0.000	0.000
120	B	767	ALA	0	0.027	0.021	35.604	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	768	ILE	0	0.043	0.012	38.306	0.003	0.003	0.000	0.000	0.000	0.000
122	B	769	MET	0	-0.071	-0.011	41.909	0.000	0.000	0.000	0.000	0.000	0.000
123	B	770	GLU	-1	-0.849	-0.927	44.429	-0.022	-0.022	0.000	0.000	0.000	0.000
124	B	771	HIS	0	-0.057	-0.042	46.977	0.002	0.002	0.000	0.000	0.000	0.000
125	B	772	GLY	0	0.020	0.013	48.197	0.001	0.001	0.000	0.000	0.000	0.000
126	B	773	ARG	1	0.882	0.942	47.638	0.015	0.015	0.000	0.000	0.000	0.000
127	B	774	PRO	0	-0.021	0.005	42.924	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	775	ALA	0	0.067	0.036	40.541	0.000	0.000	0.000	0.000	0.000	0.000
129	B	776	SER	0	0.085	0.044	41.638	0.001	0.001	0.000	0.000	0.000	0.000
130	B	777	TRP	0	-0.008	-0.027	32.430	0.000	0.000	0.000	0.000	0.000	0.000
131	B	778	GLU	-1	-0.764	-0.887	37.299	-0.026	-0.026	0.000	0.000	0.000	0.000
132	B	779	GLN	0	0.054	0.022	38.184	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	780	ARG	1	0.729	0.866	35.357	0.020	0.020	0.000	0.000	0.000	0.000
134	B	781	ALA	0	-0.028	0.004	33.555	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	782	LEU	0	-0.017	-0.004	31.023	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	783	HIS	0	0.054	0.020	25.369	0.006	0.006	0.000	0.000	0.000	0.000
137	B	784	VAL	0	0.018	0.007	28.721	0.005	0.005	0.000	0.000	0.000	0.000
138	B	785	THR	0	-0.027	-0.039	24.833	0.005	0.005	0.000	0.000	0.000	0.000
139	B	786	SER	0	-0.002	0.011	28.075	0.004	0.004	0.000	0.000	0.000	0.000
140	B	787	LEU	0	-0.021	-0.005	30.339	0.004	0.004	0.000	0.000	0.000	0.000
141	B	788	ARG	1	0.803	0.910	28.611	0.012	0.012	0.000	0.000	0.000	0.000
142	B	789	ASP	-1	-0.871	-0.918	28.914	-0.011	-0.011	0.000	0.000	0.000	0.000
143	B	790	PRO	0	-0.062	-0.023	31.019	0.000	0.000	0.000	0.000	0.000	0.000
144	B	791	TYR	0	-0.024	-0.044	34.248	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	792	HIS	0	-0.036	-0.013	33.838	0.003	0.003	0.000	0.000	0.000	0.000
146	B	793	ALA	0	0.029	0.008	38.277	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	794	TYR	0	-0.040	-0.037	35.771	0.002	0.002	0.000	0.000	0.000	0.000
148	B	795	THR	0	-0.044	-0.026	41.722	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	796	ILE	0	-0.058	-0.021	41.108	0.001	0.001	0.000	0.000	0.000	0.000
150	B	797	ASP	-1	-0.830	-0.920	43.535	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	798	TRP	0	-0.065	-0.039	41.818	0.000	0.000	0.000	0.000	0.000	0.000
152	B	799	LEU	0	0.012	0.004	40.878	0.000	0.000	0.000	0.000	0.000	0.000
153	B	800	PRO	0	-0.049	-0.021	39.794	0.000	0.000	0.000	0.000	0.000	0.000
154	B	801	GLU	-1	-0.880	-0.946	42.705	-0.015	-0.015	0.000	0.000	0.000	0.000
155	B	802	GLY	0	-0.017	-0.014	42.017	0.000	0.000	0.000	0.000	0.000	0.000
156	B	803	TRP	0	-0.043	-0.017	36.389	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	804	PHE	0	-0.026	-0.017	35.827	0.001	0.001	0.000	0.000	0.000	0.000
158	B	805	ILE	0	-0.022	-0.005	38.352	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	806	GLU	-1	-0.790	-0.884	34.354	-0.047	-0.047	0.000	0.000	0.000	0.000
160	B	807	VAL	0	0.025	0.010	37.784	0.000	0.000	0.000	0.000	0.000	0.000
161	B	808	SER	0	0.008	-0.006	35.944	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	809	GLU	-1	-0.902	-0.945	38.585	-0.035	-0.035	0.000	0.000	0.000	0.000
163	B	810	VAL	0	-0.050	-0.008	34.499	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	811	ALA	0	0.015	-0.002	33.878	0.002	0.002	0.000	0.000	0.000	0.000
165	B	812	PRO	0	0.020	0.005	35.038	0.000	0.000	0.000	0.000	0.000	0.000
166	B	813	GLY	0	0.014	-0.006	31.774	-0.005	-0.005	0.000	0.000	0.000	0.000
167	B	814	CYS	0	-0.063	-0.031	28.728	0.003	0.003	0.000	0.000	0.000	0.000
168	B	815	GLY	0	0.012	0.007	31.058	0.003	0.003	0.000	0.000	0.000	0.000
169	B	816	GLN	0	0.012	0.012	34.398	0.004	0.004	0.000	0.000	0.000	0.000
170	B	817	PRO	0	0.008	-0.001	36.290	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	818	GLY	0	-0.010	0.012	37.478	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	819	GLY	0	0.020	0.000	38.015	0.002	0.002	0.000	0.000	0.000	0.000
173	B	820	SER	0	-0.043	-0.026	38.261	0.002	0.002	0.000	0.000	0.000	0.000
174	B	821	ILE	0	0.057	0.043	39.632	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	822	GLN	0	-0.049	-0.029	32.515	0.000	0.000	0.000	0.000	0.000	0.000
176	B	823	VAL	0	0.017	0.001	36.814	0.000	0.000	0.000	0.000	0.000	0.000
177	B	824	ARG	1	0.790	0.862	29.216	0.052	0.052	0.000	0.000	0.000	0.000
178	B	825	ILE	0	0.017	0.012	34.252	0.001	0.001	0.000	0.000	0.000	0.000
179	B	826	PHE	0	-0.001	0.004	31.028	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	827	ASP	-1	-0.707	-0.843	33.473	-0.027	-0.027	0.000	0.000	0.000	0.000
181	B	828	HIS	0	0.039	0.009	36.087	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	829	GLN	0	-0.096	-0.046	33.307	0.001	0.001	0.000	0.000	0.000	0.000
183	B	830	ASN	0	-0.029	-0.011	32.228	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	831	GLU	-1	-0.944	-0.959	29.676	-0.039	-0.039	0.000	0.000	0.000	0.000
185	B	832	MET	0	-0.033	-0.003	28.149	0.004	0.004	0.000	0.000	0.000	0.000
186	B	833	ARG	1	0.763	0.844	29.275	0.020	0.020	0.000	0.000	0.000	0.000
187	B	834	LYS	1	0.874	0.957	26.173	0.001	0.001	0.000	0.000	0.000	0.000
188	B	835	VAL	0	0.076	0.026	29.999	0.003	0.003	0.000	0.000	0.000	0.000
189	B	836	GLU	-1	-0.764	-0.861	30.324	0.010	0.010	0.000	0.000	0.000	0.000
190	B	837	GLU	-1	-0.918	-0.944	30.337	-0.009	-0.009	0.000	0.000	0.000	0.000
191	B	838	LEU	0	0.017	-0.003	32.877	0.001	0.001	0.000	0.000	0.000	0.000
192	B	839	ILE	0	-0.005	0.005	34.808	0.001	0.001	0.000	0.000	0.000	0.000
193	B	840	ARG	1	0.754	0.852	29.775	-0.011	-0.011	0.000	0.000	0.000	0.000
194	B	841	ARG	1	0.894	0.941	34.097	0.004	0.004	0.000	0.000	0.000	0.000
195	B	842	GLY	0	0.047	0.030	38.660	0.000	0.000	0.000	0.000	0.000	0.000
196	B	843	VAL	0	-0.055	-0.006	38.776	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	844	LEU	0	-0.011	-0.007	36.573	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	845	ARG	1	0.931	0.987	40.428	0.002	0.002	0.000	0.000	0.000	0.000
199	B	846	GLN	0	0.041	0.005	37.460	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:648:SER)