FMO DATABASE

FMODB ID: G52N1

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5221167.739434
FMO2-HF: Nuclear repulsion	5089855.004813
FMO2-HF: Total energy	-131312.734621
FMO2-MP2: Total energy	-131687.926999

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.
-21.572	-13.399	2.964	-5.356	-5.781	-0.047

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 : -0.029 / q_NPA : -0.014

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	-0.005	-0.019	3.883	-1.441	0.063	-0.014	-0.743	-0.747	0.003
4	A	519	ARG	1	0.807	0.905	6.249	3.528	3.528	0.000	0.000	0.000	0.000
5	A	520	ASP	-1	-0.770	-0.874	2.407	-20.602	-16.193	1.590	-3.336	-2.663	-0.044
6	A	521	TYR	0	-0.043	-0.035	2.469	-0.381	1.168	1.379	-0.970	-1.958	-0.007
7	A	522	ALA	0	0.004	0.002	6.459	0.896	0.896	0.000	0.000	0.000	0.000
8	A	523	GLU	-1	-0.849	-0.926	8.155	-3.050	-3.050	0.000	0.000	0.000	0.000
9	A	524	ALA	0	-0.059	-0.018	8.277	0.491	0.491	0.000	0.000	0.000	0.000
10	A	525	ARG	1	0.825	0.895	10.098	1.653	1.653	0.000	0.000	0.000	0.000
11	A	526	GLY	0	-0.007	0.012	12.734	0.207	0.207	0.000	0.000	0.000	0.000
12	A	527	ILE	0	-0.013	0.016	13.100	0.166	0.166	0.000	0.000	0.000	0.000
13	A	528	LYS	1	0.902	0.958	12.680	1.345	1.345	0.000	0.000	0.000	0.000
14	A	529	ILE	0	0.025	0.005	10.105	0.135	0.135	0.000	0.000	0.000	0.000
15	A	530	GLY	0	0.015	-0.016	13.093	-0.162	-0.162	0.000	0.000	0.000	0.000
16	A	531	THR	0	-0.034	-0.012	15.391	0.068	0.068	0.000	0.000	0.000	0.000
17	A	532	CYS	0	-0.032	0.014	17.862	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	533	VAL	0	-0.018	-0.009	19.238	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	534	ASN	0	0.015	-0.001	21.544	0.015	0.015	0.000	0.000	0.000	0.000
20	A	535	TYR	0	0.043	0.007	23.917	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	536	PRO	0	-0.004	-0.006	23.340	0.004	0.004	0.000	0.000	0.000	0.000
22	A	537	PHE	0	0.004	0.014	19.648	0.014	0.014	0.000	0.000	0.000	0.000
23	A	538	TYR	0	-0.020	-0.010	22.840	0.010	0.010	0.000	0.000	0.000	0.000
24	A	539	ASN	0	-0.006	-0.008	26.000	0.003	0.003	0.000	0.000	0.000	0.000
25	A	540	ASN	0	-0.035	-0.019	23.394	0.000	0.000	0.000	0.000	0.000	0.000
26	A	541	SER	0	-0.017	0.002	24.818	0.026	0.026	0.000	0.000	0.000	0.000
27	A	542	ASP	-1	-0.765	-0.862	20.865	-0.221	-0.221	0.000	0.000	0.000	0.000
28	A	543	PRO	0	0.036	0.007	20.013	-0.064	-0.064	0.000	0.000	0.000	0.000
29	A	544	THR	0	0.021	0.011	15.512	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	545	TYR	0	-0.005	0.019	15.694	-0.131	-0.131	0.000	0.000	0.000	0.000
31	A	546	ASN	0	0.055	0.006	16.269	-0.145	-0.145	0.000	0.000	0.000	0.000
32	A	547	SER	0	-0.073	-0.030	13.515	-0.116	-0.116	0.000	0.000	0.000	0.000
33	A	548	ILE	0	-0.012	-0.001	11.200	-0.222	-0.222	0.000	0.000	0.000	0.000
34	A	549	LEU	0	-0.019	-0.001	11.523	-0.368	-0.368	0.000	0.000	0.000	0.000
35	A	550	GLN	0	-0.021	-0.027	12.148	-0.146	-0.146	0.000	0.000	0.000	0.000
36	A	551	ARG	1	0.862	0.945	6.697	1.660	1.660	0.000	0.000	0.000	0.000
37	A	552	GLU	-1	-0.792	-0.911	6.944	-5.124	-5.124	0.000	0.000	0.000	0.000
38	A	553	PHE	0	0.006	0.017	8.714	-0.261	-0.261	0.000	0.000	0.000	0.000
39	A	554	SER	0	0.043	0.020	10.495	0.082	0.082	0.000	0.000	0.000	0.000
40	A	555	MET	0	-0.026	-0.005	12.122	0.214	0.214	0.000	0.000	0.000	0.000
41	A	556	VAL	0	0.019	0.019	15.802	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	557	VAL	0	0.025	0.009	18.461	0.049	0.049	0.000	0.000	0.000	0.000
43	A	558	CYS	0	-0.012	-0.001	22.126	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	559	GLU	-1	-0.863	-0.918	25.048	-0.393	-0.393	0.000	0.000	0.000	0.000
45	A	560	ASN	0	0.000	-0.035	26.391	0.036	0.036	0.000	0.000	0.000	0.000
46	A	561	GLU	-1	-0.889	-0.960	27.680	-0.383	-0.383	0.000	0.000	0.000	0.000
47	A	562	MET	0	-0.027	-0.005	28.012	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	563	LYS	1	0.921	0.996	30.456	0.353	0.353	0.000	0.000	0.000	0.000
49	A	564	PHE	0	0.007	-0.018	33.378	0.010	0.010	0.000	0.000	0.000	0.000
50	A	565	ASP	-1	-0.914	-0.975	36.360	-0.248	-0.248	0.000	0.000	0.000	0.000
51	A	566	ALA	0	-0.011	0.010	33.718	0.010	0.010	0.000	0.000	0.000	0.000
52	A	567	LEU	0	0.013	0.009	32.228	0.003	0.003	0.000	0.000	0.000	0.000
53	A	568	GLN	0	-0.015	-0.003	35.854	0.020	0.020	0.000	0.000	0.000	0.000
54	A	569	PRO	0	0.042	0.031	38.614	0.013	0.013	0.000	0.000	0.000	0.000
55	A	570	ARG	1	0.923	0.956	41.224	0.182	0.182	0.000	0.000	0.000	0.000
56	A	571	GLN	0	0.004	-0.005	43.850	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	572	ASN	0	-0.016	-0.020	44.068	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	573	VAL	0	-0.043	0.002	41.630	0.003	0.003	0.000	0.000	0.000	0.000
59	A	574	PHE	0	0.011	-0.010	37.570	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	575	ASP	-1	-0.878	-0.912	35.213	-0.265	-0.265	0.000	0.000	0.000	0.000
61	A	576	PHE	0	0.025	-0.005	32.316	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	577	SER	0	-0.059	-0.039	31.179	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	578	LYS	1	0.946	0.965	28.720	0.287	0.287	0.000	0.000	0.000	0.000
64	A	579	GLY	0	0.069	0.036	27.135	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	580	ASP	-1	-0.788	-0.890	26.342	-0.432	-0.432	0.000	0.000	0.000	0.000
66	A	581	GLN	0	-0.034	-0.003	25.013	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	582	LEU	0	-0.025	-0.023	20.329	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	583	LEU	0	0.056	0.024	21.509	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	584	ALA	0	0.024	0.018	21.802	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	585	PHE	0	-0.087	-0.048	15.844	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	586	ALA	0	0.045	0.008	17.370	-0.091	-0.091	0.000	0.000	0.000	0.000
72	A	587	GLU	-1	-0.917	-0.955	16.955	-0.768	-0.768	0.000	0.000	0.000	0.000
73	A	588	ARG	1	0.875	0.950	17.700	0.613	0.613	0.000	0.000	0.000	0.000
74	A	589	ASN	0	-0.028	-0.020	13.454	-0.103	-0.103	0.000	0.000	0.000	0.000
75	A	590	GLY	0	0.010	0.015	12.776	-0.276	-0.276	0.000	0.000	0.000	0.000
76	A	591	MET	0	-0.112	-0.036	13.026	-0.101	-0.101	0.000	0.000	0.000	0.000
77	A	592	GLN	0	0.026	0.007	15.196	0.122	0.122	0.000	0.000	0.000	0.000
78	A	593	MET	0	0.002	-0.005	18.047	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	594	ARG	1	0.830	0.903	20.787	0.669	0.669	0.000	0.000	0.000	0.000
80	A	595	GLY	0	-0.008	-0.011	23.237	0.011	0.011	0.000	0.000	0.000	0.000
81	A	596	HIS	0	-0.073	-0.041	26.652	0.029	0.029	0.000	0.000	0.000	0.000
82	A	597	THR	0	0.014	-0.018	28.446	0.011	0.011	0.000	0.000	0.000	0.000
83	A	598	LEU	0	-0.077	-0.024	31.389	0.021	0.021	0.000	0.000	0.000	0.000
84	A	599	ILE	0	-0.028	-0.013	34.719	0.020	0.020	0.000	0.000	0.000	0.000
85	A	600	TRP	0	0.030	0.005	33.935	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	601	HIS	0	0.002	-0.012	37.575	0.011	0.011	0.000	0.000	0.000	0.000
87	A	602	ASN	0	-0.017	-0.002	36.912	0.026	0.026	0.000	0.000	0.000	0.000
88	A	603	GLN	0	-0.001	-0.011	33.821	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	604	ASN	0	0.014	0.016	38.132	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	605	PRO	0	0.029	0.025	40.445	0.009	0.009	0.000	0.000	0.000	0.000
91	A	606	SER	0	0.022	0.000	42.778	0.003	0.003	0.000	0.000	0.000	0.000
92	A	607	TRP	0	-0.052	-0.033	42.977	0.010	0.010	0.000	0.000	0.000	0.000
93	A	608	LEU	0	0.002	0.018	42.952	0.004	0.004	0.000	0.000	0.000	0.000
94	A	609	THR	0	-0.004	-0.016	44.766	0.005	0.005	0.000	0.000	0.000	0.000
95	A	610	ASN	0	-0.012	0.009	47.508	0.007	0.007	0.000	0.000	0.000	0.000
96	A	611	GLY	0	0.006	0.016	50.173	0.006	0.006	0.000	0.000	0.000	0.000
97	A	612	ASN	0	-0.053	-0.034	51.830	0.001	0.001	0.000	0.000	0.000	0.000
98	A	613	TRP	0	-0.024	-0.018	48.870	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	614	ASN	0	0.014	0.004	53.106	0.001	0.001	0.000	0.000	0.000	0.000
100	A	615	ARG	1	0.868	0.898	50.311	0.157	0.157	0.000	0.000	0.000	0.000
101	A	616	ASP	-1	-0.891	-0.943	50.767	-0.151	-0.151	0.000	0.000	0.000	0.000
102	A	617	SER	0	-0.021	-0.019	51.155	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	618	LEU	0	0.012	0.006	46.619	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	619	LEU	0	0.028	0.012	46.088	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	620	ALA	0	-0.014	0.004	46.012	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	621	VAL	0	0.003	0.006	44.189	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	622	MET	0	-0.030	-0.006	41.403	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	623	LYS	1	0.947	0.984	41.324	0.208	0.208	0.000	0.000	0.000	0.000
109	A	624	ASN	0	0.000	-0.001	41.680	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	625	HIS	0	0.026	0.023	36.136	0.003	0.003	0.000	0.000	0.000	0.000
111	A	626	ILE	0	0.018	0.003	36.364	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	627	THR	0	-0.014	-0.008	36.577	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	628	THR	0	-0.038	-0.009	37.508	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	629	VAL	0	0.006	0.002	32.681	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	630	MET	0	-0.021	-0.008	31.660	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	631	THR	0	-0.029	-0.012	32.600	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	632	HIS	1	0.792	0.899	31.611	0.343	0.343	0.000	0.000	0.000	0.000
118	A	633	TYR	0	-0.048	-0.045	27.684	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	634	LYS	1	0.970	0.999	28.730	0.329	0.329	0.000	0.000	0.000	0.000
120	A	635	GLY	0	-0.028	-0.010	28.085	0.000	0.000	0.000	0.000	0.000	0.000
121	A	636	LYS	1	0.910	0.954	24.847	0.438	0.438	0.000	0.000	0.000	0.000
122	A	637	ILE	0	-0.052	-0.018	23.624	-0.052	-0.052	0.000	0.000	0.000	0.000
123	A	638	VAL	0	0.000	0.004	20.591	0.032	0.032	0.000	0.000	0.000	0.000
124	A	639	GLU	-1	-0.769	-0.842	21.964	-0.738	-0.738	0.000	0.000	0.000	0.000
125	A	640	TRP	0	0.064	0.018	25.295	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	641	ASP	-1	-0.776	-0.853	27.604	-0.495	-0.495	0.000	0.000	0.000	0.000
127	A	642	VAL	0	-0.006	-0.018	29.805	0.019	0.019	0.000	0.000	0.000	0.000
128	A	643	ALA	0	-0.022	-0.015	33.350	0.022	0.022	0.000	0.000	0.000	0.000
129	A	644	ASN	0	0.066	0.028	31.553	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	645	GLU	-1	-0.827	-0.910	32.862	-0.278	-0.278	0.000	0.000	0.000	0.000
131	A	646	CYS	0	-0.040	-0.003	35.804	0.018	0.018	0.000	0.000	0.000	0.000
132	A	647	MET	0	-0.043	0.005	38.241	0.021	0.021	0.000	0.000	0.000	0.000
133	A	648	ASP	-1	-0.849	-0.913	39.674	-0.172	-0.172	0.000	0.000	0.000	0.000
134	A	649	ASP	-1	-0.781	-0.903	38.285	-0.219	-0.219	0.000	0.000	0.000	0.000
135	A	650	SER	0	-0.112	-0.055	40.686	0.001	0.001	0.000	0.000	0.000	0.000
136	A	651	GLY	0	-0.007	-0.015	41.571	0.001	0.001	0.000	0.000	0.000	0.000
137	A	652	ASN	0	-0.053	-0.028	42.313	0.000	0.000	0.000	0.000	0.000	0.000
138	A	653	GLY	0	0.020	0.012	44.466	0.005	0.005	0.000	0.000	0.000	0.000
139	A	654	LEU	0	-0.035	-0.022	41.867	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	655	ARG	1	0.937	0.983	38.506	0.229	0.229	0.000	0.000	0.000	0.000
141	A	656	SER	0	-0.062	-0.024	44.021	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	657	SER	0	0.069	0.016	43.401	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	658	ILE	0	0.027	0.017	44.401	0.005	0.005	0.000	0.000	0.000	0.000
144	A	659	TRP	0	0.036	0.011	40.990	0.008	0.008	0.000	0.000	0.000	0.000
145	A	660	ARG	1	0.925	0.971	45.083	0.171	0.171	0.000	0.000	0.000	0.000
146	A	661	ASN	0	-0.011	-0.024	46.646	0.003	0.003	0.000	0.000	0.000	0.000
147	A	662	VAL	0	-0.019	0.011	49.385	0.006	0.006	0.000	0.000	0.000	0.000
148	A	663	ILE	0	-0.013	0.005	45.976	0.004	0.004	0.000	0.000	0.000	0.000
149	A	664	GLY	0	0.039	0.031	49.074	0.005	0.005	0.000	0.000	0.000	0.000
150	A	665	GLN	0	-0.036	-0.047	47.854	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	666	ASP	-1	-0.756	-0.857	46.345	-0.180	-0.180	0.000	0.000	0.000	0.000
152	A	667	TYR	0	0.025	-0.008	40.938	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	668	LEU	0	0.024	0.002	38.688	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	669	ASP	-1	-0.786	-0.872	40.565	-0.226	-0.226	0.000	0.000	0.000	0.000
155	A	670	TYR	0	-0.079	-0.036	42.061	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	671	ALA	0	0.040	0.017	38.596	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	672	PHE	0	0.016	-0.007	33.635	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	673	ARG	1	0.962	0.986	37.808	0.211	0.211	0.000	0.000	0.000	0.000
159	A	674	TYR	0	-0.006	-0.017	39.898	0.000	0.000	0.000	0.000	0.000	0.000
160	A	675	ALA	0	0.040	0.014	34.597	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	676	ARG	1	0.836	0.907	32.562	0.353	0.353	0.000	0.000	0.000	0.000
162	A	677	GLU	-1	-0.978	-0.994	36.442	-0.239	-0.239	0.000	0.000	0.000	0.000
163	A	678	ALA	0	-0.053	-0.019	35.947	0.001	0.001	0.000	0.000	0.000	0.000
164	A	679	ASP	-1	-0.843	-0.948	30.234	-0.445	-0.445	0.000	0.000	0.000	0.000
165	A	680	PRO	0	-0.071	-0.034	32.788	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	681	ASP	-1	-0.924	-0.951	28.796	-0.423	-0.423	0.000	0.000	0.000	0.000
167	A	682	ALA	0	-0.056	-0.004	28.017	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	683	LEU	0	-0.012	0.008	24.595	0.028	0.028	0.000	0.000	0.000	0.000
169	A	684	LEU	0	-0.057	-0.051	28.390	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	685	PHE	0	0.037	0.002	25.213	0.015	0.015	0.000	0.000	0.000	0.000
171	A	686	TYR	0	-0.066	-0.048	30.377	0.021	0.021	0.000	0.000	0.000	0.000
172	A	687	ASN	0	0.000	0.016	28.086	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	688	ASP	-1	-0.746	-0.880	30.628	-0.254	-0.254	0.000	0.000	0.000	0.000
174	A	689	TYR	0	-0.036	-0.016	30.548	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	690	ASN	0	-0.016	-0.012	31.392	0.012	0.012	0.000	0.000	0.000	0.000
176	A	691	ILE	0	-0.035	-0.017	31.148	0.020	0.020	0.000	0.000	0.000	0.000
177	A	692	GLU	-1	-0.826	-0.936	27.410	-0.358	-0.358	0.000	0.000	0.000	0.000
178	A	693	ASP	-1	-0.812	-0.892	30.228	-0.244	-0.244	0.000	0.000	0.000	0.000
179	A	694	LEU	0	-0.033	-0.008	32.450	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	695	GLY	0	0.016	0.017	35.792	0.016	0.016	0.000	0.000	0.000	0.000
181	A	696	PRO	0	-0.009	-0.025	38.050	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	697	LYS	1	0.860	0.944	35.583	0.249	0.249	0.000	0.000	0.000	0.000
183	A	698	SER	0	0.028	0.002	34.200	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	699	ASN	0	-0.009	-0.008	36.203	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	700	ALA	0	-0.022	0.003	39.092	0.000	0.000	0.000	0.000	0.000	0.000
186	A	701	VAL	0	0.007	-0.004	34.652	0.001	0.001	0.000	0.000	0.000	0.000
187	A	702	PHE	0	0.027	0.023	35.156	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	703	ASN	0	-0.004	-0.015	37.209	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	704	MET	0	-0.039	0.001	37.983	0.008	0.008	0.000	0.000	0.000	0.000
190	A	705	ILE	0	0.022	-0.001	33.938	0.002	0.002	0.000	0.000	0.000	0.000
191	A	706	LYS	1	0.975	0.993	38.004	0.217	0.217	0.000	0.000	0.000	0.000
192	A	707	SER	0	0.000	0.002	39.587	0.005	0.005	0.000	0.000	0.000	0.000
193	A	708	MET	0	-0.028	-0.023	38.067	0.005	0.005	0.000	0.000	0.000	0.000
194	A	709	LYS	1	0.937	0.979	34.531	0.327	0.327	0.000	0.000	0.000	0.000
195	A	710	GLU	-1	-0.971	-0.975	40.034	-0.197	-0.197	0.000	0.000	0.000	0.000
196	A	711	ARG	1	0.740	0.866	43.386	0.215	0.215	0.000	0.000	0.000	0.000
197	A	712	GLY	0	-0.010	-0.003	42.275	0.004	0.004	0.000	0.000	0.000	0.000
198	A	713	VAL	0	-0.087	-0.030	39.175	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	714	PRO	0	-0.053	-0.026	36.480	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	715	ILE	0	0.038	0.016	33.571	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	716	ASP	-1	-0.795	-0.892	29.895	-0.398	-0.398	0.000	0.000	0.000	0.000
202	A	717	GLY	0	0.030	0.010	28.582	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	718	VAL	0	-0.059	-0.015	28.849	0.028	0.028	0.000	0.000	0.000	0.000
204	A	719	GLY	0	0.006	-0.008	26.764	-0.038	-0.038	0.000	0.000	0.000	0.000
205	A	720	PHE	0	0.001	-0.012	25.814	0.040	0.040	0.000	0.000	0.000	0.000
206	A	721	GLN	0	0.032	-0.014	25.484	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	722	CYS	0	-0.043	-0.007	23.086	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	723	HIS	1	0.827	0.908	24.939	0.396	0.396	0.000	0.000	0.000	0.000
209	A	724	PHE	0	0.041	0.000	24.253	0.035	0.035	0.000	0.000	0.000	0.000
210	A	725	ILE	0	-0.028	-0.020	27.147	0.000	0.000	0.000	0.000	0.000	0.000
211	A	726	ASN	0	-0.045	-0.038	24.358	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	727	GLY	0	0.018	0.007	25.884	0.022	0.022	0.000	0.000	0.000	0.000
213	A	728	MET	0	-0.061	-0.017	25.237	0.003	0.003	0.000	0.000	0.000	0.000
214	A	729	SER	0	0.039	0.021	27.448	0.001	0.001	0.000	0.000	0.000	0.000
215	A	730	PRO	0	0.041	0.002	27.805	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	731	GLU	-1	-0.880	-0.943	28.870	-0.155	-0.155	0.000	0.000	0.000	0.000
217	A	732	TYR	0	-0.040	0.004	28.388	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	733	LEU	0	0.031	0.005	23.728	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	734	ALA	0	0.002	0.000	27.347	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	735	SER	0	-0.077	-0.050	29.265	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	736	ILE	0	0.040	0.021	25.724	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	737	ASP	-1	-0.817	-0.892	25.695	-0.395	-0.395	0.000	0.000	0.000	0.000
223	A	738	GLN	0	-0.004	-0.013	27.505	0.003	0.003	0.000	0.000	0.000	0.000
224	A	739	ASN	0	-0.001	0.014	30.386	0.013	0.013	0.000	0.000	0.000	0.000
225	A	740	ILE	0	-0.016	-0.011	24.464	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	741	LYS	1	0.850	0.902	26.599	0.365	0.365	0.000	0.000	0.000	0.000
227	A	742	ARG	1	0.898	0.953	30.478	0.262	0.262	0.000	0.000	0.000	0.000
228	A	743	TYR	0	0.011	-0.007	30.462	0.012	0.012	0.000	0.000	0.000	0.000
229	A	744	ALA	0	0.015	0.015	29.218	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	745	GLU	-1	-0.976	-0.983	31.059	-0.248	-0.248	0.000	0.000	0.000	0.000
231	A	746	ILE	0	-0.106	-0.037	34.445	0.018	0.018	0.000	0.000	0.000	0.000
232	A	747	GLY	0	-0.037	-0.025	32.389	0.002	0.002	0.000	0.000	0.000	0.000
233	A	748	VAL	0	-0.079	-0.021	30.455	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	749	ILE	0	0.009	0.011	24.861	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	750	VAL	0	-0.013	-0.011	24.939	0.028	0.028	0.000	0.000	0.000	0.000
236	A	751	SER	0	-0.004	-0.011	22.614	-0.057	-0.057	0.000	0.000	0.000	0.000
237	A	752	PHE	0	-0.040	-0.018	20.021	0.058	0.058	0.000	0.000	0.000	0.000
238	A	753	THR	0	-0.023	-0.052	21.220	-0.074	-0.074	0.000	0.000	0.000	0.000
239	A	754	GLU	-1	-0.841	-0.912	22.950	-0.461	-0.461	0.000	0.000	0.000	0.000
240	A	755	ILE	0	-0.008	0.002	18.828	0.043	0.043	0.000	0.000	0.000	0.000
241	A	756	ASP	-1	-0.804	-0.887	21.448	-0.433	-0.433	0.000	0.000	0.000	0.000
242	A	757	ILE	0	-0.023	0.000	20.950	0.029	0.029	0.000	0.000	0.000	0.000
243	A	758	ARG	1	0.923	0.978	23.859	0.260	0.260	0.000	0.000	0.000	0.000
244	A	759	ILE	0	0.008	0.000	23.137	0.012	0.012	0.000	0.000	0.000	0.000
245	A	760	PRO	0	-0.002	0.013	27.478	0.001	0.001	0.000	0.000	0.000	0.000
246	A	761	GLN	0	-0.003	-0.028	29.918	0.010	0.010	0.000	0.000	0.000	0.000
247	A	762	SER	0	-0.053	-0.025	31.617	0.011	0.011	0.000	0.000	0.000	0.000
248	A	763	GLU	-1	-0.831	-0.912	28.111	-0.075	-0.075	0.000	0.000	0.000	0.000
249	A	764	ASN	0	0.008	0.003	28.024	0.014	0.014	0.000	0.000	0.000	0.000
250	A	765	PRO	0	0.041	0.004	25.186	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	766	ALA	0	0.003	0.003	23.087	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	767	THR	0	0.005	0.001	22.770	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	768	ALA	0	0.056	0.040	24.319	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	769	PHE	0	0.022	-0.018	19.635	-0.039	-0.039	0.000	0.000	0.000	0.000
255	A	770	GLN	0	-0.018	-0.004	19.705	-0.046	-0.046	0.000	0.000	0.000	0.000
256	A	771	VAL	0	-0.006	0.013	20.620	-0.025	-0.025	0.000	0.000	0.000	0.000
257	A	772	GLN	0	-0.004	-0.001	19.537	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	773	ALA	0	-0.035	-0.021	16.361	-0.073	-0.073	0.000	0.000	0.000	0.000
259	A	774	ASN	0	0.017	-0.002	17.565	-0.077	-0.077	0.000	0.000	0.000	0.000
260	A	775	ASN	0	-0.006	0.014	19.823	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	776	TYR	0	0.041	-0.012	16.447	-0.061	-0.061	0.000	0.000	0.000	0.000
262	A	777	LYS	1	0.902	0.968	15.210	0.109	0.109	0.000	0.000	0.000	0.000
263	A	778	GLU	-1	-0.875	-0.946	16.900	-0.361	-0.361	0.000	0.000	0.000	0.000
264	A	779	LEU	0	0.019	0.015	19.533	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	780	MET	0	-0.002	0.004	12.526	-0.027	-0.027	0.000	0.000	0.000	0.000
266	A	781	LYS	1	0.845	0.912	16.769	0.301	0.301	0.000	0.000	0.000	0.000
267	A	782	ILE	0	0.004	0.015	18.270	0.009	0.009	0.000	0.000	0.000	0.000
268	A	783	CYS	0	-0.064	-0.022	17.668	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	784	LEU	0	-0.022	-0.022	13.753	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	785	ALA	0	-0.040	-0.007	17.844	0.023	0.023	0.000	0.000	0.000	0.000
271	A	786	ASN	0	-0.067	-0.034	21.340	0.095	0.095	0.000	0.000	0.000	0.000
272	A	787	PRO	0	0.057	0.022	22.162	-0.044	-0.044	0.000	0.000	0.000	0.000
273	A	788	ASN	0	-0.045	-0.009	23.249	-0.043	-0.043	0.000	0.000	0.000	0.000
274	A	789	CYS	0	-0.005	0.009	22.053	0.003	0.003	0.000	0.000	0.000	0.000
275	A	790	ASN	0	-0.003	-0.007	18.097	-0.063	-0.063	0.000	0.000	0.000	0.000
276	A	791	THR	0	-0.027	-0.022	17.448	-0.162	-0.162	0.000	0.000	0.000	0.000
277	A	792	PHE	0	0.021	0.001	15.409	0.103	0.103	0.000	0.000	0.000	0.000
278	A	793	VAL	0	-0.019	-0.010	16.282	-0.172	-0.172	0.000	0.000	0.000	0.000
279	A	794	MET	0	-0.011	0.007	13.861	0.103	0.103	0.000	0.000	0.000	0.000
280	A	795	TRP	0	0.043	0.010	19.238	-0.057	-0.057	0.000	0.000	0.000	0.000
281	A	796	GLY	0	0.041	0.014	19.997	0.083	0.083	0.000	0.000	0.000	0.000
282	A	797	PHE	0	-0.037	-0.027	15.108	-0.076	-0.076	0.000	0.000	0.000	0.000
283	A	798	THR	0	-0.009	-0.019	16.577	0.042	0.042	0.000	0.000	0.000	0.000
284	A	799	ASP	-1	-0.774	-0.898	18.754	-0.247	-0.247	0.000	0.000	0.000	0.000
285	A	800	LYS	1	0.845	0.945	21.407	0.198	0.198	0.000	0.000	0.000	0.000
286	A	801	TYR	0	-0.112	-0.080	21.693	0.039	0.039	0.000	0.000	0.000	0.000
287	A	802	THR	0	0.054	0.017	23.503	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	803	TRP	0	0.031	0.010	25.814	0.043	0.043	0.000	0.000	0.000	0.000
289	A	804	ILE	0	-0.035	-0.012	26.501	0.029	0.029	0.000	0.000	0.000	0.000
290	A	805	PRO	0	0.014	-0.005	28.247	0.016	0.016	0.000	0.000	0.000	0.000
291	A	806	GLY	0	-0.012	-0.001	31.505	0.016	0.016	0.000	0.000	0.000	0.000
292	A	807	THR	0	-0.012	0.004	32.737	0.007	0.007	0.000	0.000	0.000	0.000
293	A	808	PHE	0	-0.056	-0.023	31.038	0.008	0.008	0.000	0.000	0.000	0.000
294	A	809	PRO	0	0.034	0.023	33.199	0.004	0.004	0.000	0.000	0.000	0.000
295	A	810	GLY	0	0.002	-0.008	34.325	0.005	0.005	0.000	0.000	0.000	0.000
296	A	811	TYR	0	-0.020	-0.001	29.773	0.010	0.010	0.000	0.000	0.000	0.000
297	A	812	GLY	0	0.042	0.006	27.670	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	813	ASN	0	-0.044	-0.012	23.102	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	814	PRO	0	0.037	0.018	22.792	0.004	0.004	0.000	0.000	0.000	0.000
300	A	815	LEU	0	-0.005	0.019	18.593	-0.048	-0.048	0.000	0.000	0.000	0.000
301	A	816	ILE	0	0.043	0.010	12.255	0.061	0.061	0.000	0.000	0.000	0.000
302	A	817	TYR	0	0.018	0.022	10.101	0.078	0.078	0.000	0.000	0.000	0.000
303	A	818	ASP	-1	-0.741	-0.867	15.731	0.034	0.034	0.000	0.000	0.000	0.000
304	A	819	SER	0	-0.014	-0.027	18.714	-0.046	-0.046	0.000	0.000	0.000	0.000
305	A	820	ASN	0	-0.083	-0.038	19.673	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	821	TYR	0	-0.044	-0.043	15.100	0.016	0.016	0.000	0.000	0.000	0.000
307	A	822	ASN	0	-0.035	0.000	14.269	0.093	0.093	0.000	0.000	0.000	0.000
308	A	823	PRO	0	0.000	-0.005	10.261	-0.120	-0.120	0.000	0.000	0.000	0.000
309	A	824	LYS	1	0.804	0.904	12.844	0.394	0.394	0.000	0.000	0.000	0.000
310	A	825	PRO	0	-0.013	-0.027	13.437	-0.048	-0.048	0.000	0.000	0.000	0.000
311	A	826	ALA	0	0.051	0.019	13.787	-0.027	-0.027	0.000	0.000	0.000	0.000
312	A	827	TYR	0	0.003	0.023	6.145	-0.184	-0.184	0.000	0.000	0.000	0.000
313	A	828	ASN	0	0.016	-0.006	8.713	-0.268	-0.268	0.000	0.000	0.000	0.000
314	A	829	ALA	0	0.014	0.025	10.122	-0.057	-0.057	0.000	0.000	0.000	0.000
315	A	830	ILE	0	0.005	0.003	10.669	-0.040	-0.040	0.000	0.000	0.000	0.000
316	A	831	LYS	1	0.873	0.922	3.137	4.032	4.743	0.009	-0.307	-0.413	0.001
317	A	832	GLU	-1	-0.945	-0.997	8.497	0.094	0.094	0.000	0.000	0.000	0.000
318	A	833	ALA	0	-0.061	-0.017	10.808	0.048	0.048	0.000	0.000	0.000	0.000
319	A	834	LEU	0	-0.011	-0.001	8.628	0.031	0.031	0.000	0.000	0.000	0.000
320	A	835	MET	0	-0.059	0.012	7.145	0.078	0.078	0.000	0.000	0.000	0.000

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