FMO DATABASE

FMODB ID: 89V2Y

Calculation Name: 1XYZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XYZ

Chain ID: A

ChEMBL ID:

UniProt ID: P10478

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:

Apendix: None

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	320
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5226547.581991
FMO2-HF: Nuclear repulsion	5095233.708518
FMO2-HF: Total energy	-131313.873473
FMO2-MP2: Total energy	-131689.11031

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:516:ASN)

Summations of interaction energy for fragment #1(A:516:ASN)

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.
-23.558	-22.076	11.756	-6.696	-6.542	-0.064

Interaction energy analysis for fragmet #1(A:516:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.024

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	518	LEU	0	0.002	-0.016	3.883	-1.042	0.425	-0.013	-0.725	-0.729	0.003
4	A	519	ARG	1	0.780	0.875	6.203	3.520	3.520	0.000	0.000	0.000	0.000
5	A	520	ASP	-1	-0.773	-0.869	1.886	-24.319	-26.253	10.527	-4.878	-3.715	-0.064
6	A	521	TYR	0	-0.040	-0.034	2.479	0.664	1.842	1.236	-0.731	-1.683	-0.005
7	A	522	ALA	0	0.006	0.005	6.480	0.803	0.803	0.000	0.000	0.000	0.000
8	A	523	GLU	-1	-0.768	-0.871	8.368	-2.197	-2.197	0.000	0.000	0.000	0.000
9	A	524	ALA	0	-0.048	-0.011	8.255	0.425	0.425	0.000	0.000	0.000	0.000
10	A	525	ARG	1	0.833	0.904	10.082	1.046	1.046	0.000	0.000	0.000	0.000
11	A	526	GLY	0	-0.008	0.010	12.718	0.165	0.165	0.000	0.000	0.000	0.000
12	A	527	ILE	0	-0.025	-0.003	13.184	0.133	0.133	0.000	0.000	0.000	0.000
13	A	528	LYS	1	0.827	0.918	12.618	1.339	1.339	0.000	0.000	0.000	0.000
14	A	529	ILE	0	0.020	0.005	10.112	0.140	0.140	0.000	0.000	0.000	0.000
15	A	530	GLY	0	0.017	-0.017	13.093	-0.186	-0.186	0.000	0.000	0.000	0.000
16	A	531	THR	0	-0.038	-0.018	15.392	0.079	0.079	0.000	0.000	0.000	0.000
17	A	532	CYS	0	-0.018	0.023	17.866	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	533	VAL	0	-0.022	-0.009	19.248	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	534	ASN	0	-0.005	-0.011	21.553	0.023	0.023	0.000	0.000	0.000	0.000
20	A	535	TYR	0	0.050	0.002	23.857	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	536	PRO	0	0.018	0.001	23.344	0.001	0.001	0.000	0.000	0.000	0.000
22	A	537	PHE	0	-0.021	0.005	19.704	0.007	0.007	0.000	0.000	0.000	0.000
23	A	538	TYR	0	-0.041	-0.018	22.785	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	539	ASN	0	0.019	0.013	25.944	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	540	ASN	0	-0.045	-0.021	23.032	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	541	SER	0	-0.015	-0.014	24.775	0.017	0.017	0.000	0.000	0.000	0.000
27	A	542	ASP	-1	-0.769	-0.843	20.546	-0.334	-0.334	0.000	0.000	0.000	0.000
28	A	543	PRO	0	0.043	0.006	20.010	-0.065	-0.065	0.000	0.000	0.000	0.000
29	A	544	THR	0	0.013	0.014	15.684	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	545	TYR	0	0.004	0.011	15.753	-0.150	-0.150	0.000	0.000	0.000	0.000
31	A	546	ASN	0	0.061	0.008	16.220	-0.151	-0.151	0.000	0.000	0.000	0.000
32	A	547	SER	0	-0.087	-0.034	13.593	-0.137	-0.137	0.000	0.000	0.000	0.000
33	A	548	ILE	0	-0.021	-0.010	11.292	-0.268	-0.268	0.000	0.000	0.000	0.000
34	A	549	LEU	0	-0.018	0.001	11.467	-0.358	-0.358	0.000	0.000	0.000	0.000
35	A	550	GLN	0	-0.010	-0.023	12.057	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	551	ARG	1	0.840	0.919	6.627	2.213	2.213	0.000	0.000	0.000	0.000
37	A	552	GLU	-1	-0.768	-0.860	6.959	-5.292	-5.292	0.000	0.000	0.000	0.000
38	A	553	PHE	0	0.003	0.016	8.724	-0.190	-0.190	0.000	0.000	0.000	0.000
39	A	554	SER	0	0.039	0.018	10.493	0.026	0.026	0.000	0.000	0.000	0.000
40	A	555	MET	0	-0.029	-0.008	12.123	0.220	0.220	0.000	0.000	0.000	0.000
41	A	556	VAL	0	0.015	0.018	15.804	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	557	VAL	0	0.035	0.012	18.465	0.054	0.054	0.000	0.000	0.000	0.000
43	A	558	CYS	0	-0.016	0.001	22.130	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	559	GLU	-1	-0.844	-0.893	25.054	-0.383	-0.383	0.000	0.000	0.000	0.000
45	A	560	ASN	0	-0.024	-0.051	26.397	0.043	0.043	0.000	0.000	0.000	0.000
46	A	561	GLU	-1	-0.857	-0.944	27.304	-0.408	-0.408	0.000	0.000	0.000	0.000
47	A	562	MET	0	-0.024	-0.008	27.732	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	563	LYS	1	0.907	0.982	30.393	0.336	0.336	0.000	0.000	0.000	0.000
49	A	564	PHE	0	0.010	-0.019	33.383	0.007	0.007	0.000	0.000	0.000	0.000
50	A	565	ASP	-1	-0.865	-0.941	36.190	-0.251	-0.251	0.000	0.000	0.000	0.000
51	A	566	ALA	0	-0.021	-0.001	33.723	0.008	0.008	0.000	0.000	0.000	0.000
52	A	567	LEU	0	0.015	0.021	32.080	0.001	0.001	0.000	0.000	0.000	0.000
53	A	568	GLN	0	-0.008	-0.003	35.860	0.017	0.017	0.000	0.000	0.000	0.000
54	A	569	PRO	0	0.044	0.029	38.586	0.014	0.014	0.000	0.000	0.000	0.000
55	A	570	ARG	1	0.907	0.949	41.231	0.190	0.190	0.000	0.000	0.000	0.000
56	A	571	GLN	0	-0.002	-0.005	43.857	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	572	ASN	0	0.000	-0.005	44.080	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	573	VAL	0	-0.051	-0.002	41.703	0.002	0.002	0.000	0.000	0.000	0.000
59	A	574	PHE	0	0.024	-0.006	37.589	0.000	0.000	0.000	0.000	0.000	0.000
60	A	575	ASP	-1	-0.874	-0.901	35.274	-0.286	-0.286	0.000	0.000	0.000	0.000
61	A	576	PHE	0	0.015	-0.008	32.368	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	577	SER	0	-0.059	-0.045	31.188	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	578	LYS	1	0.935	0.966	28.747	0.300	0.300	0.000	0.000	0.000	0.000
64	A	579	GLY	0	0.082	0.043	27.145	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	580	ASP	-1	-0.780	-0.864	26.349	-0.445	-0.445	0.000	0.000	0.000	0.000
66	A	581	GLN	0	-0.041	-0.005	24.935	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	582	LEU	0	-0.012	-0.019	20.219	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	583	LEU	0	0.037	0.019	21.518	-0.077	-0.077	0.000	0.000	0.000	0.000
69	A	584	ALA	0	0.022	0.015	21.810	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	585	PHE	0	-0.077	-0.051	15.903	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	586	ALA	0	0.040	0.007	17.378	-0.099	-0.099	0.000	0.000	0.000	0.000
72	A	587	GLU	-1	-0.811	-0.880	16.962	-0.756	-0.756	0.000	0.000	0.000	0.000
73	A	588	ARG	1	0.872	0.954	17.578	0.712	0.712	0.000	0.000	0.000	0.000
74	A	589	ASN	0	-0.010	-0.003	13.550	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	590	GLY	0	0.016	0.021	12.784	-0.275	-0.275	0.000	0.000	0.000	0.000
76	A	591	MET	0	-0.104	-0.027	12.906	-0.079	-0.079	0.000	0.000	0.000	0.000
77	A	592	GLN	0	0.018	0.007	15.200	0.070	0.070	0.000	0.000	0.000	0.000
78	A	593	MET	0	0.013	-0.003	18.048	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	594	ARG	1	0.810	0.879	20.790	0.610	0.610	0.000	0.000	0.000	0.000
80	A	595	GLY	0	-0.008	-0.007	23.238	0.003	0.003	0.000	0.000	0.000	0.000
81	A	596	HIS	0	-0.055	-0.030	26.679	0.033	0.033	0.000	0.000	0.000	0.000
82	A	597	THR	0	0.010	-0.027	28.448	0.006	0.006	0.000	0.000	0.000	0.000
83	A	598	LEU	0	-0.076	-0.020	31.390	0.017	0.017	0.000	0.000	0.000	0.000
84	A	599	ILE	0	-0.029	-0.015	34.720	0.018	0.018	0.000	0.000	0.000	0.000
85	A	600	TRP	0	0.026	0.001	33.858	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	601	HIS	0	-0.005	-0.008	37.576	0.010	0.010	0.000	0.000	0.000	0.000
87	A	602	ASN	0	-0.026	-0.013	37.062	0.023	0.023	0.000	0.000	0.000	0.000
88	A	603	GLN	0	-0.007	-0.015	34.130	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	604	ASN	0	-0.012	0.004	38.137	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	605	PRO	0	0.038	0.026	40.473	0.007	0.007	0.000	0.000	0.000	0.000
91	A	606	SER	0	0.031	0.006	42.784	0.003	0.003	0.000	0.000	0.000	0.000
92	A	607	TRP	0	-0.058	-0.036	43.012	0.011	0.011	0.000	0.000	0.000	0.000
93	A	608	LEU	0	-0.003	0.013	43.045	0.005	0.005	0.000	0.000	0.000	0.000
94	A	609	THR	0	0.021	-0.011	44.808	0.004	0.004	0.000	0.000	0.000	0.000
95	A	610	ASN	0	-0.047	-0.009	47.512	0.003	0.003	0.000	0.000	0.000	0.000
96	A	611	GLY	0	0.020	0.028	50.172	0.005	0.005	0.000	0.000	0.000	0.000
97	A	612	ASN	0	-0.060	-0.032	51.835	0.001	0.001	0.000	0.000	0.000	0.000
98	A	613	TRP	0	-0.018	-0.021	48.867	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	614	ASN	0	0.028	0.034	53.116	0.000	0.000	0.000	0.000	0.000	0.000
100	A	615	ARG	1	0.841	0.869	50.471	0.138	0.138	0.000	0.000	0.000	0.000
101	A	616	ASP	-1	-0.895	-0.950	50.767	-0.137	-0.137	0.000	0.000	0.000	0.000
102	A	617	SER	0	-0.010	-0.032	51.156	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	618	LEU	0	0.004	0.002	46.398	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	619	LEU	0	0.014	0.006	46.120	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	620	ALA	0	-0.006	0.006	46.013	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	621	VAL	0	-0.001	0.004	44.270	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	622	MET	0	-0.029	-0.006	41.463	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	623	LYS	1	0.834	0.911	41.325	0.197	0.197	0.000	0.000	0.000	0.000
109	A	624	ASN	0	-0.011	0.000	41.681	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	625	HIS	0	0.031	0.029	36.454	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	626	ILE	0	0.012	0.002	36.414	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	627	THR	0	-0.016	-0.023	36.579	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	628	THR	0	-0.028	0.006	37.511	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	629	VAL	0	-0.003	-0.002	32.715	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	630	MET	0	-0.033	-0.011	31.875	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	631	THR	0	-0.020	-0.021	32.602	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	632	HIS	1	0.772	0.881	31.512	0.355	0.355	0.000	0.000	0.000	0.000
118	A	633	TYR	0	-0.039	-0.053	28.179	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	634	LYS	1	0.856	0.931	28.732	0.335	0.335	0.000	0.000	0.000	0.000
120	A	635	GLY	0	-0.058	-0.026	28.084	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	636	LYS	1	0.804	0.873	24.840	0.516	0.516	0.000	0.000	0.000	0.000
122	A	637	ILE	0	-0.059	-0.020	23.626	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	638	VAL	0	0.002	0.000	20.550	0.029	0.029	0.000	0.000	0.000	0.000
124	A	639	GLU	-1	-0.770	-0.829	21.763	-0.638	-0.638	0.000	0.000	0.000	0.000
125	A	640	TRP	0	0.066	0.017	25.292	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	641	ASP	-1	-0.788	-0.854	27.323	-0.450	-0.450	0.000	0.000	0.000	0.000
127	A	642	VAL	0	-0.001	-0.009	29.804	0.014	0.014	0.000	0.000	0.000	0.000
128	A	643	ALA	0	-0.023	-0.013	33.349	0.018	0.018	0.000	0.000	0.000	0.000
129	A	644	ASN	0	0.059	0.019	31.640	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	645	GLU	-1	-0.824	-0.892	32.880	-0.250	-0.250	0.000	0.000	0.000	0.000
131	A	646	CYS	0	-0.032	-0.015	35.803	0.015	0.015	0.000	0.000	0.000	0.000
132	A	647	MET	0	-0.042	0.005	38.237	0.018	0.018	0.000	0.000	0.000	0.000
133	A	648	ASP	-1	-0.806	-0.886	39.705	-0.143	-0.143	0.000	0.000	0.000	0.000
134	A	649	ASP	-1	-0.781	-0.890	38.171	-0.183	-0.183	0.000	0.000	0.000	0.000
135	A	650	SER	0	-0.077	-0.052	40.716	0.003	0.003	0.000	0.000	0.000	0.000
136	A	651	GLY	0	-0.010	-0.014	41.600	0.003	0.003	0.000	0.000	0.000	0.000
137	A	652	ASN	0	-0.063	-0.039	42.343	0.003	0.003	0.000	0.000	0.000	0.000
138	A	653	GLY	0	0.024	0.016	44.494	0.004	0.004	0.000	0.000	0.000	0.000
139	A	654	LEU	0	-0.037	-0.023	41.563	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	655	ARG	1	0.869	0.943	38.360	0.196	0.196	0.000	0.000	0.000	0.000
141	A	656	SER	0	-0.036	-0.009	44.020	0.000	0.000	0.000	0.000	0.000	0.000
142	A	657	SER	0	0.027	-0.005	43.385	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	658	ILE	0	0.029	0.019	44.376	0.005	0.005	0.000	0.000	0.000	0.000
144	A	659	TRP	0	0.031	0.009	40.960	0.009	0.009	0.000	0.000	0.000	0.000
145	A	660	ARG	1	0.928	0.972	45.044	0.147	0.147	0.000	0.000	0.000	0.000
146	A	661	ASN	0	-0.009	-0.019	46.645	0.003	0.003	0.000	0.000	0.000	0.000
147	A	662	VAL	0	-0.011	0.011	49.383	0.006	0.006	0.000	0.000	0.000	0.000
148	A	663	ILE	0	-0.011	0.008	45.886	0.003	0.003	0.000	0.000	0.000	0.000
149	A	664	GLY	0	0.041	0.030	49.075	0.005	0.005	0.000	0.000	0.000	0.000
150	A	665	GLN	0	-0.035	-0.045	47.852	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	666	ASP	-1	-0.746	-0.834	46.341	-0.155	-0.155	0.000	0.000	0.000	0.000
152	A	667	TYR	0	0.029	-0.005	40.955	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	668	LEU	0	0.036	0.011	38.799	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	669	ASP	-1	-0.756	-0.837	40.561	-0.193	-0.193	0.000	0.000	0.000	0.000
155	A	670	TYR	0	-0.053	-0.027	42.058	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	671	ALA	0	0.037	0.020	38.647	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	672	PHE	0	0.023	-0.005	33.560	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	673	ARG	1	0.885	0.942	37.804	0.181	0.181	0.000	0.000	0.000	0.000
159	A	674	TYR	0	-0.011	-0.018	39.895	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	675	ALA	0	0.042	0.016	34.621	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	676	ARG	1	0.814	0.876	32.240	0.313	0.313	0.000	0.000	0.000	0.000
162	A	677	GLU	-1	-0.850	-0.919	36.439	-0.218	-0.218	0.000	0.000	0.000	0.000
163	A	678	ALA	0	-0.038	-0.014	35.965	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	679	ASP	-1	-0.763	-0.885	30.316	-0.414	-0.414	0.000	0.000	0.000	0.000
165	A	680	PRO	0	-0.060	-0.029	32.785	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	681	ASP	-1	-0.896	-0.944	28.958	-0.375	-0.375	0.000	0.000	0.000	0.000
167	A	682	ALA	0	-0.036	0.007	28.015	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	683	LEU	0	-0.013	0.003	24.582	0.030	0.030	0.000	0.000	0.000	0.000
169	A	684	LEU	0	-0.046	-0.044	28.386	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	685	PHE	0	0.035	-0.001	25.216	0.016	0.016	0.000	0.000	0.000	0.000
171	A	686	TYR	0	-0.061	-0.040	30.373	0.015	0.015	0.000	0.000	0.000	0.000
172	A	687	ASN	0	-0.016	0.001	28.039	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	688	ASP	-1	-0.737	-0.868	30.622	-0.213	-0.213	0.000	0.000	0.000	0.000
174	A	689	TYR	0	-0.019	-0.004	30.578	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	690	ASN	0	-0.015	-0.014	31.415	0.010	0.010	0.000	0.000	0.000	0.000
176	A	691	ILE	0	-0.034	-0.021	31.216	0.018	0.018	0.000	0.000	0.000	0.000
177	A	692	GLU	-1	-0.786	-0.904	27.472	-0.283	-0.283	0.000	0.000	0.000	0.000
178	A	693	ASP	-1	-0.781	-0.859	30.257	-0.172	-0.172	0.000	0.000	0.000	0.000
179	A	694	LEU	0	-0.011	0.009	32.477	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	695	GLY	0	0.021	0.021	35.819	0.013	0.013	0.000	0.000	0.000	0.000
181	A	696	PRO	0	-0.010	-0.021	38.078	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	697	LYS	1	0.831	0.921	35.574	0.206	0.206	0.000	0.000	0.000	0.000
183	A	698	SER	0	0.022	-0.006	34.114	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	699	ASN	0	-0.010	-0.006	36.231	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	700	ALA	0	0.000	0.018	39.120	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	701	VAL	0	0.017	-0.001	34.685	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	702	PHE	0	0.022	0.021	35.140	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	703	ASN	0	-0.035	-0.034	37.237	0.001	0.001	0.000	0.000	0.000	0.000
189	A	704	MET	0	-0.038	0.001	37.897	0.006	0.006	0.000	0.000	0.000	0.000
190	A	705	ILE	0	0.025	-0.003	33.884	0.000	0.000	0.000	0.000	0.000	0.000
191	A	706	LYS	1	0.891	0.936	37.996	0.159	0.159	0.000	0.000	0.000	0.000
192	A	707	SER	0	0.004	0.006	39.578	0.003	0.003	0.000	0.000	0.000	0.000
193	A	708	MET	0	-0.054	-0.038	37.990	0.004	0.004	0.000	0.000	0.000	0.000
194	A	709	LYS	1	0.926	0.972	34.457	0.270	0.270	0.000	0.000	0.000	0.000
195	A	710	GLU	-1	-0.877	-0.917	40.026	-0.156	-0.156	0.000	0.000	0.000	0.000
196	A	711	ARG	1	0.746	0.858	43.378	0.181	0.181	0.000	0.000	0.000	0.000
197	A	712	GLY	0	-0.009	-0.004	42.266	0.002	0.002	0.000	0.000	0.000	0.000
198	A	713	VAL	0	-0.085	-0.028	39.295	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	714	PRO	0	-0.048	-0.024	36.462	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	715	ILE	0	0.038	0.017	33.708	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	716	ASP	-1	-0.789	-0.860	29.909	-0.338	-0.338	0.000	0.000	0.000	0.000
202	A	717	GLY	0	0.039	0.014	28.570	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	718	VAL	0	-0.057	-0.017	28.845	0.021	0.021	0.000	0.000	0.000	0.000
204	A	719	GLY	0	0.010	-0.003	26.759	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	720	PHE	0	0.005	-0.008	25.826	0.035	0.035	0.000	0.000	0.000	0.000
206	A	721	GLN	0	0.045	0.004	25.514	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	722	CYS	0	-0.065	-0.034	23.837	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	723	HIS	1	0.850	0.925	24.968	0.343	0.343	0.000	0.000	0.000	0.000
209	A	724	PHE	0	0.058	0.010	24.346	0.030	0.030	0.000	0.000	0.000	0.000
210	A	725	ILE	0	-0.030	-0.019	27.166	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	726	ASN	0	-0.040	-0.038	24.673	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	727	GLY	0	0.017	0.007	25.948	0.015	0.015	0.000	0.000	0.000	0.000
213	A	728	MET	0	-0.058	-0.022	25.245	0.001	0.001	0.000	0.000	0.000	0.000
214	A	729	SER	0	-0.003	-0.019	27.473	0.008	0.008	0.000	0.000	0.000	0.000
215	A	730	PRO	0	0.036	0.000	27.830	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	731	GLU	-1	-0.832	-0.897	28.892	-0.062	-0.062	0.000	0.000	0.000	0.000
217	A	732	TYR	0	-0.076	-0.031	28.653	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	733	LEU	0	0.034	0.014	23.768	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	734	ALA	0	0.014	0.004	27.372	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	735	SER	0	-0.086	-0.053	29.289	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	736	ILE	0	0.043	0.020	25.797	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	737	ASP	-1	-0.809	-0.881	25.840	-0.249	-0.249	0.000	0.000	0.000	0.000
223	A	738	GLN	0	-0.028	-0.024	27.529	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	739	ASN	0	-0.022	-0.003	30.423	0.005	0.005	0.000	0.000	0.000	0.000
225	A	740	ILE	0	-0.015	-0.009	24.510	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	741	LYS	1	0.841	0.885	26.372	0.227	0.227	0.000	0.000	0.000	0.000
227	A	742	ARG	1	0.883	0.947	30.502	0.189	0.189	0.000	0.000	0.000	0.000
228	A	743	TYR	0	-0.009	-0.018	30.456	0.004	0.004	0.000	0.000	0.000	0.000
229	A	744	ALA	0	0.016	0.014	29.239	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	745	GLU	-1	-0.962	-0.976	31.083	-0.172	-0.172	0.000	0.000	0.000	0.000
231	A	746	ILE	0	-0.095	-0.032	34.476	0.011	0.011	0.000	0.000	0.000	0.000
232	A	747	GLY	0	-0.028	-0.020	32.378	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	748	VAL	0	-0.088	-0.029	30.505	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	749	ILE	0	0.006	0.012	24.893	0.001	0.001	0.000	0.000	0.000	0.000
235	A	750	VAL	0	-0.018	-0.018	25.343	0.019	0.019	0.000	0.000	0.000	0.000
236	A	751	SER	0	-0.001	-0.012	22.607	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	752	PHE	0	-0.035	-0.016	20.216	0.050	0.050	0.000	0.000	0.000	0.000
238	A	753	THR	0	-0.009	-0.044	21.216	-0.070	-0.070	0.000	0.000	0.000	0.000
239	A	754	GLU	-1	-0.829	-0.901	22.949	-0.417	-0.417	0.000	0.000	0.000	0.000
240	A	755	ILE	0	-0.013	0.000	18.850	0.041	0.041	0.000	0.000	0.000	0.000
241	A	756	ASP	-1	-0.825	-0.895	21.448	-0.373	-0.373	0.000	0.000	0.000	0.000
242	A	757	ILE	0	-0.016	0.003	21.068	0.032	0.032	0.000	0.000	0.000	0.000
243	A	758	ARG	1	0.880	0.953	23.864	0.214	0.214	0.000	0.000	0.000	0.000
244	A	759	ILE	0	0.021	0.005	23.150	0.017	0.017	0.000	0.000	0.000	0.000
245	A	760	PRO	0	-0.005	0.014	27.482	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	761	GLN	0	-0.026	-0.043	29.600	0.012	0.012	0.000	0.000	0.000	0.000
247	A	762	SER	0	-0.036	-0.011	31.597	0.007	0.007	0.000	0.000	0.000	0.000
248	A	763	GLU	-1	-0.865	-0.928	28.418	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	764	ASN	0	0.022	0.015	27.744	0.011	0.011	0.000	0.000	0.000	0.000
250	A	765	PRO	0	0.054	0.010	25.104	0.005	0.005	0.000	0.000	0.000	0.000
251	A	766	ALA	0	-0.008	0.003	23.104	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	767	THR	0	0.006	-0.012	22.809	0.008	0.008	0.000	0.000	0.000	0.000
253	A	768	ALA	0	0.044	0.032	24.378	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	769	PHE	0	0.018	-0.016	19.722	-0.029	-0.029	0.000	0.000	0.000	0.000
255	A	770	GLN	0	-0.012	-0.002	19.753	-0.034	-0.034	0.000	0.000	0.000	0.000
256	A	771	VAL	0	-0.010	0.008	20.707	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	772	GLN	0	-0.006	-0.008	19.720	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	773	ALA	0	-0.028	-0.017	16.482	-0.059	-0.059	0.000	0.000	0.000	0.000
259	A	774	ASN	0	0.001	-0.009	17.660	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	775	ASN	0	0.006	0.022	19.933	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	776	TYR	0	0.038	-0.016	16.500	-0.055	-0.055	0.000	0.000	0.000	0.000
262	A	777	LYS	1	0.851	0.929	14.900	-0.289	-0.289	0.000	0.000	0.000	0.000
263	A	778	GLU	-1	-0.811	-0.894	16.923	-0.121	-0.121	0.000	0.000	0.000	0.000
264	A	779	LEU	0	0.014	0.018	19.382	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	780	MET	0	0.000	0.001	12.764	-0.042	-0.042	0.000	0.000	0.000	0.000
266	A	781	LYS	1	0.784	0.863	16.795	0.063	0.063	0.000	0.000	0.000	0.000
267	A	782	ILE	0	0.005	0.014	18.293	0.006	0.006	0.000	0.000	0.000	0.000
268	A	783	CYS	0	-0.017	0.013	17.518	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	784	LEU	0	-0.047	-0.029	13.698	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	785	ALA	0	-0.034	-0.004	17.866	0.021	0.021	0.000	0.000	0.000	0.000
271	A	786	ASN	0	-0.059	-0.031	21.360	0.069	0.069	0.000	0.000	0.000	0.000
272	A	787	PRO	0	0.052	0.017	22.185	-0.040	-0.040	0.000	0.000	0.000	0.000
273	A	788	ASN	0	-0.052	-0.013	23.237	-0.038	-0.038	0.000	0.000	0.000	0.000
274	A	789	CYS	0	0.002	-0.001	20.905	0.010	0.010	0.000	0.000	0.000	0.000
275	A	790	ASN	0	-0.025	-0.014	18.129	-0.033	-0.033	0.000	0.000	0.000	0.000
276	A	791	THR	0	-0.012	-0.021	17.440	-0.149	-0.149	0.000	0.000	0.000	0.000
277	A	792	PHE	0	0.021	0.001	15.519	0.097	0.097	0.000	0.000	0.000	0.000
278	A	793	VAL	0	-0.017	-0.009	16.279	-0.166	-0.166	0.000	0.000	0.000	0.000
279	A	794	MET	0	-0.009	0.009	13.859	0.111	0.111	0.000	0.000	0.000	0.000
280	A	795	TRP	0	0.044	0.012	19.238	-0.068	-0.068	0.000	0.000	0.000	0.000
281	A	796	GLY	0	0.037	0.011	20.007	0.074	0.074	0.000	0.000	0.000	0.000
282	A	797	PHE	0	-0.031	-0.025	15.043	-0.059	-0.059	0.000	0.000	0.000	0.000
283	A	798	THR	0	0.002	-0.012	16.491	0.042	0.042	0.000	0.000	0.000	0.000
284	A	799	ASP	-1	-0.764	-0.888	18.652	-0.213	-0.213	0.000	0.000	0.000	0.000
285	A	800	LYS	1	0.786	0.900	21.295	0.292	0.292	0.000	0.000	0.000	0.000
286	A	801	TYR	0	-0.083	-0.060	21.827	0.040	0.040	0.000	0.000	0.000	0.000
287	A	802	THR	0	0.054	0.014	23.404	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	803	TRP	0	0.042	0.012	25.727	0.036	0.036	0.000	0.000	0.000	0.000
289	A	804	ILE	0	-0.032	-0.010	26.510	0.029	0.029	0.000	0.000	0.000	0.000
290	A	805	PRO	0	0.022	0.004	28.230	0.016	0.016	0.000	0.000	0.000	0.000
291	A	806	GLY	0	-0.017	-0.003	31.443	0.015	0.015	0.000	0.000	0.000	0.000
292	A	807	THR	0	-0.021	0.006	32.692	0.006	0.006	0.000	0.000	0.000	0.000
293	A	808	PHE	0	-0.043	-0.023	31.038	0.011	0.011	0.000	0.000	0.000	0.000
294	A	809	PRO	0	0.040	0.027	33.162	0.003	0.003	0.000	0.000	0.000	0.000
295	A	810	GLY	0	-0.002	-0.009	34.299	0.007	0.007	0.000	0.000	0.000	0.000
296	A	811	TYR	0	-0.006	0.002	29.784	0.011	0.011	0.000	0.000	0.000	0.000
297	A	812	GLY	0	0.044	0.012	27.630	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	813	ASN	0	-0.044	-0.015	23.080	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	814	PRO	0	0.045	0.028	22.770	0.013	0.013	0.000	0.000	0.000	0.000
300	A	815	LEU	0	-0.011	0.020	18.546	-0.033	-0.033	0.000	0.000	0.000	0.000
301	A	816	ILE	0	0.048	0.014	12.360	0.068	0.068	0.000	0.000	0.000	0.000
302	A	817	TYR	0	0.011	0.017	9.743	0.095	0.095	0.000	0.000	0.000	0.000
303	A	818	ASP	-1	-0.722	-0.843	15.652	-0.028	-0.028	0.000	0.000	0.000	0.000
304	A	819	SER	0	-0.017	-0.025	18.606	-0.047	-0.047	0.000	0.000	0.000	0.000
305	A	820	ASN	0	-0.106	-0.057	19.494	-0.025	-0.025	0.000	0.000	0.000	0.000
306	A	821	TYR	0	-0.036	-0.043	15.228	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	822	ASN	0	-0.027	-0.005	14.200	0.042	0.042	0.000	0.000	0.000	0.000
308	A	823	PRO	0	-0.003	-0.011	10.118	-0.081	-0.081	0.000	0.000	0.000	0.000
309	A	824	LYS	1	0.787	0.889	12.780	0.341	0.341	0.000	0.000	0.000	0.000
310	A	825	PRO	0	-0.008	-0.027	13.445	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	826	ALA	0	0.045	0.018	13.851	0.021	0.021	0.000	0.000	0.000	0.000
312	A	827	TYR	0	-0.018	-0.008	6.169	-0.023	-0.023	0.000	0.000	0.000	0.000
313	A	828	ASN	0	0.019	-0.005	8.881	-0.215	-0.215	0.000	0.000	0.000	0.000
314	A	829	ALA	0	0.015	0.024	10.204	0.041	0.041	0.000	0.000	0.000	0.000
315	A	830	ILE	0	0.025	0.009	10.738	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	831	LYS	1	0.881	0.928	3.244	2.760	3.531	0.006	-0.362	-0.415	0.002
317	A	832	GLU	-1	-0.904	-0.955	8.519	0.621	0.621	0.000	0.000	0.000	0.000
318	A	833	ALA	0	-0.036	-0.011	10.823	0.034	0.034	0.000	0.000	0.000	0.000
319	A	834	LEU	0	-0.013	-0.008	8.693	0.011	0.011	0.000	0.000	0.000	0.000
320	A	835	MET	0	-0.094	-0.005	7.085	0.282	0.282	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:516:ASN)