FMO DATABASE

FMODB ID: VQZ11

Calculation Name: 1D5F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D5F

Chain ID: A

ChEMBL ID:

UniProt ID: Q05086

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	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	350
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5541436.607095
FMO2-HF: Nuclear repulsion	5398575.754925
FMO2-HF: Total energy	-142860.85217
FMO2-MP2: Total energy	-143276.680898

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:497:ASN)

Summations of interaction energy for fragment #1(A:497: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.
-30.71	-24.834	4.818	-4.995	-5.7	-0.041

Interaction energy analysis for fragmet #1(A:497:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.021

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	499	TYR	0	-0.002	-0.028	3.588	-1.107	1.030	0.119	-1.019	-1.237	-0.001
4	A	500	LEU	0	-0.009	0.036	3.624	-2.987	-2.738	0.023	-0.158	-0.114	0.000
5	A	501	ARG	1	0.834	0.898	3.313	-9.200	-7.913	0.036	-0.533	-0.791	0.002
6	A	502	LEU	0	-0.007	0.000	5.674	-0.865	-0.865	0.000	0.000	0.000	0.000
7	A	503	LYS	1	0.859	0.924	8.711	-0.426	-0.426	0.000	0.000	0.000	0.000
8	A	504	VAL	0	-0.011	-0.008	10.639	-0.186	-0.186	0.000	0.000	0.000	0.000
9	A	505	ARG	1	0.776	0.883	14.067	0.174	0.174	0.000	0.000	0.000	0.000
10	A	506	ARG	1	0.777	0.820	17.643	-0.250	-0.250	0.000	0.000	0.000	0.000
11	A	507	ASP	-1	-0.933	-0.961	20.538	0.047	0.047	0.000	0.000	0.000	0.000
12	A	508	HIS	0	-0.001	-0.005	19.956	0.008	0.008	0.000	0.000	0.000	0.000
13	A	509	ILE	0	0.050	0.037	17.075	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	510	ILE	0	0.022	0.005	17.183	-0.087	-0.087	0.000	0.000	0.000	0.000
15	A	511	ASP	-1	-0.901	-0.949	17.894	-0.369	-0.369	0.000	0.000	0.000	0.000
16	A	512	ASP	-1	-0.733	-0.844	14.703	-0.239	-0.239	0.000	0.000	0.000	0.000
17	A	513	ALA	0	0.002	-0.010	12.766	-0.133	-0.133	0.000	0.000	0.000	0.000
18	A	514	LEU	0	-0.029	0.002	12.938	-0.236	-0.236	0.000	0.000	0.000	0.000
19	A	515	VAL	0	0.000	-0.016	14.188	-0.153	-0.153	0.000	0.000	0.000	0.000
20	A	516	ARG	1	0.888	0.963	4.084	3.317	3.403	-0.001	-0.004	-0.081	0.000
21	A	517	LEU	0	0.019	-0.010	9.621	-0.434	-0.434	0.000	0.000	0.000	0.000
22	A	518	GLU	-1	-0.917	-0.950	10.749	-1.355	-1.355	0.000	0.000	0.000	0.000
23	A	519	MET	0	0.010	0.007	10.130	-0.082	-0.082	0.000	0.000	0.000	0.000
24	A	520	ILE	0	-0.092	-0.042	5.672	-0.128	-0.128	0.000	0.000	0.000	0.000
25	A	521	ALA	0	0.013	-0.010	8.452	-0.399	-0.399	0.000	0.000	0.000	0.000
26	A	522	MET	0	-0.127	-0.050	11.311	0.225	0.225	0.000	0.000	0.000	0.000
27	A	523	GLU	-1	-0.903	-0.951	5.908	-5.529	-5.529	0.000	0.000	0.000	0.000
28	A	524	ASN	0	-0.039	-0.036	6.027	0.479	0.479	0.000	0.000	0.000	0.000
29	A	525	PRO	0	0.021	0.029	6.772	-0.990	-0.990	0.000	0.000	0.000	0.000
30	A	526	ALA	0	-0.049	-0.022	7.221	0.267	0.267	0.000	0.000	0.000	0.000
31	A	527	ASP	-1	-0.810	-0.935	2.045	-28.554	-27.598	4.584	-2.848	-2.692	-0.044
32	A	528	LEU	0	-0.002	0.005	5.493	0.708	0.708	0.000	0.000	0.000	0.000
33	A	529	LYS	1	0.829	0.915	8.851	1.929	1.929	0.000	0.000	0.000	0.000
34	A	530	LYS	1	0.739	0.903	2.821	12.027	13.188	0.057	-0.433	-0.785	0.002
35	A	531	GLN	0	0.000	-0.005	8.176	0.583	0.583	0.000	0.000	0.000	0.000
36	A	532	LEU	0	0.040	0.026	7.901	-0.067	-0.067	0.000	0.000	0.000	0.000
37	A	533	TYR	0	-0.013	0.006	7.165	0.566	0.566	0.000	0.000	0.000	0.000
38	A	534	VAL	0	-0.019	-0.002	8.531	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	535	GLU	-1	-0.848	-0.936	8.256	2.851	2.851	0.000	0.000	0.000	0.000
40	A	536	PHE	0	0.050	0.017	12.356	-0.099	-0.099	0.000	0.000	0.000	0.000
41	A	537	GLU	-1	-0.883	-0.940	15.682	0.519	0.519	0.000	0.000	0.000	0.000
42	A	538	GLY	0	-0.024	-0.003	16.465	-0.071	-0.071	0.000	0.000	0.000	0.000
43	A	539	GLU	-1	-0.849	-0.901	17.830	0.359	0.359	0.000	0.000	0.000	0.000
44	A	540	GLN	0	-0.046	-0.017	16.194	0.140	0.140	0.000	0.000	0.000	0.000
45	A	541	GLY	0	0.031	-0.003	15.334	-0.111	-0.111	0.000	0.000	0.000	0.000
46	A	542	VAL	0	-0.046	-0.011	12.364	0.105	0.105	0.000	0.000	0.000	0.000
47	A	543	ASP	-1	-0.698	-0.824	11.708	0.168	0.168	0.000	0.000	0.000	0.000
48	A	544	GLU	-1	-1.009	-1.000	12.822	0.749	0.749	0.000	0.000	0.000	0.000
49	A	545	GLY	0	-0.015	-0.017	14.925	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	546	GLY	0	0.015	0.012	16.078	-0.098	-0.098	0.000	0.000	0.000	0.000
51	A	547	VAL	0	0.041	0.019	14.685	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	548	SER	0	-0.037	-0.064	12.729	-0.171	-0.171	0.000	0.000	0.000	0.000
53	A	549	LYS	1	0.807	0.928	14.953	-0.111	-0.111	0.000	0.000	0.000	0.000
54	A	550	GLU	-1	-0.805	-0.885	18.509	0.104	0.104	0.000	0.000	0.000	0.000
55	A	551	PHE	0	0.002	0.005	14.166	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	552	PHE	0	-0.005	-0.028	14.607	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	553	GLN	0	-0.041	-0.036	18.775	0.008	0.008	0.000	0.000	0.000	0.000
58	A	554	LEU	0	0.046	0.020	20.330	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	555	VAL	0	0.018	0.012	17.428	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	556	VAL	0	-0.076	-0.050	20.810	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	557	GLU	-1	-0.911	-0.944	23.311	-0.109	-0.109	0.000	0.000	0.000	0.000
62	A	558	GLU	-1	-0.826	-0.920	22.423	-0.192	-0.192	0.000	0.000	0.000	0.000
63	A	559	ILE	0	-0.042	-0.028	21.853	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	560	PHE	0	-0.076	-0.050	24.802	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	561	ASN	0	-0.011	-0.005	28.313	0.017	0.017	0.000	0.000	0.000	0.000
66	A	562	PRO	0	-0.029	-0.036	30.288	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	563	ASP	-1	-0.888	-0.921	31.241	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	564	ILE	0	-0.061	-0.024	25.407	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	565	GLY	0	0.022	0.003	29.776	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	566	MET	0	-0.064	-0.012	24.224	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	567	PHE	0	-0.010	-0.030	26.367	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	568	THR	0	-0.009	0.008	31.634	0.012	0.012	0.000	0.000	0.000	0.000
73	A	569	TYR	0	0.008	0.006	34.600	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	570	ASP	-1	-0.828	-0.889	36.114	-0.124	-0.124	0.000	0.000	0.000	0.000
75	A	571	GLU	-1	-0.835	-0.940	39.055	-0.097	-0.097	0.000	0.000	0.000	0.000
76	A	572	SER	0	-0.018	-0.005	41.026	0.009	0.009	0.000	0.000	0.000	0.000
77	A	573	THR	0	-0.096	-0.065	38.948	0.002	0.002	0.000	0.000	0.000	0.000
78	A	574	LYS	1	0.802	0.900	36.623	0.096	0.096	0.000	0.000	0.000	0.000
79	A	575	LEU	0	-0.032	-0.006	34.150	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	576	PHE	0	0.050	0.021	31.067	0.004	0.004	0.000	0.000	0.000	0.000
81	A	577	TRP	0	-0.034	-0.035	32.635	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	578	PHE	0	0.018	0.000	26.956	0.002	0.002	0.000	0.000	0.000	0.000
83	A	579	ASN	0	0.038	0.015	31.847	0.020	0.020	0.000	0.000	0.000	0.000
84	A	580	PRO	0	-0.039	-0.029	33.253	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	581	SER	0	-0.004	-0.007	35.385	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	582	SER	0	-0.054	0.003	30.536	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	583	PHE	0	-0.017	0.000	31.074	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	584	GLU	-1	-0.891	-0.952	28.711	-0.294	-0.294	0.000	0.000	0.000	0.000
89	A	585	THR	0	0.057	0.011	26.073	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	586	GLU	-1	-0.863	-0.917	25.147	-0.415	-0.415	0.000	0.000	0.000	0.000
91	A	587	GLY	0	-0.023	-0.009	21.264	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	588	GLN	0	0.119	0.042	20.270	-0.098	-0.098	0.000	0.000	0.000	0.000
93	A	589	PHE	0	0.014	0.004	21.942	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	590	THR	0	-0.048	-0.035	17.974	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	591	LEU	0	0.057	0.044	15.811	-0.107	-0.107	0.000	0.000	0.000	0.000
96	A	592	ILE	0	0.049	0.038	17.721	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	593	GLY	0	-0.011	0.003	19.963	0.001	0.001	0.000	0.000	0.000	0.000
98	A	594	ILE	0	0.024	-0.001	13.345	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	595	VAL	0	-0.031	-0.009	15.825	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	596	LEU	0	-0.027	-0.022	17.070	0.046	0.046	0.000	0.000	0.000	0.000
101	A	597	GLY	0	-0.009	-0.003	16.878	0.030	0.030	0.000	0.000	0.000	0.000
102	A	598	LEU	0	0.030	-0.008	10.994	0.021	0.021	0.000	0.000	0.000	0.000
103	A	599	ALA	0	-0.027	-0.013	14.762	0.049	0.049	0.000	0.000	0.000	0.000
104	A	600	ILE	0	-0.028	-0.005	17.726	0.082	0.082	0.000	0.000	0.000	0.000
105	A	601	TYR	0	-0.075	-0.044	14.124	0.003	0.003	0.000	0.000	0.000	0.000
106	A	602	ASN	0	-0.026	0.004	13.099	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	603	ASN	0	-0.013	-0.007	16.288	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	604	CYS	0	-0.030	-0.016	18.419	0.084	0.084	0.000	0.000	0.000	0.000
109	A	605	ILE	0	-0.039	-0.005	20.116	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	606	LEU	0	0.003	-0.006	19.741	0.022	0.022	0.000	0.000	0.000	0.000
111	A	607	ASP	-1	-0.848	-0.908	23.647	-0.118	-0.118	0.000	0.000	0.000	0.000
112	A	608	VAL	0	-0.009	0.002	24.365	0.000	0.000	0.000	0.000	0.000	0.000
113	A	609	HIS	1	0.861	0.913	27.202	0.168	0.168	0.000	0.000	0.000	0.000
114	A	610	PHE	0	0.043	0.017	25.697	0.001	0.001	0.000	0.000	0.000	0.000
115	A	611	PRO	0	0.032	0.047	31.301	0.007	0.007	0.000	0.000	0.000	0.000
116	A	612	MET	0	0.068	0.016	33.239	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	613	VAL	0	-0.004	-0.008	33.080	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	614	VAL	0	0.014	0.032	28.177	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	615	TYR	0	0.093	0.036	26.512	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	616	ARG	1	0.863	0.921	29.622	0.211	0.211	0.000	0.000	0.000	0.000
121	A	617	LYS	1	0.873	0.923	30.928	0.307	0.307	0.000	0.000	0.000	0.000
122	A	618	LEU	0	-0.009	0.011	24.542	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	619	MET	0	-0.067	-0.011	26.831	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	620	GLY	0	-0.063	-0.036	28.822	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	621	LYS	1	0.865	0.942	30.244	0.317	0.317	0.000	0.000	0.000	0.000
126	A	622	LYS	1	0.891	0.932	33.659	0.252	0.252	0.000	0.000	0.000	0.000
127	A	623	GLY	0	-0.012	-0.008	36.248	0.008	0.008	0.000	0.000	0.000	0.000
128	A	624	THR	0	-0.072	-0.071	37.665	0.008	0.008	0.000	0.000	0.000	0.000
129	A	625	PHE	0	0.127	0.042	41.387	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	626	ARG	1	0.964	0.969	43.072	0.151	0.151	0.000	0.000	0.000	0.000
131	A	627	ASP	-1	-0.765	-0.847	38.255	-0.213	-0.213	0.000	0.000	0.000	0.000
132	A	628	LEU	0	-0.010	-0.004	39.867	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	629	GLY	0	-0.015	0.010	41.880	0.004	0.004	0.000	0.000	0.000	0.000
134	A	630	ASP	-1	-0.880	-0.933	38.291	-0.159	-0.159	0.000	0.000	0.000	0.000
135	A	631	SER	0	-0.040	-0.037	36.977	0.000	0.000	0.000	0.000	0.000	0.000
136	A	632	HIS	1	0.835	0.916	37.911	0.188	0.188	0.000	0.000	0.000	0.000
137	A	633	PRO	0	0.106	0.067	41.301	0.004	0.004	0.000	0.000	0.000	0.000
138	A	634	VAL	0	0.054	0.019	44.439	0.002	0.002	0.000	0.000	0.000	0.000
139	A	635	LEU	0	0.008	0.004	43.621	0.002	0.002	0.000	0.000	0.000	0.000
140	A	636	TYR	0	0.018	-0.001	44.871	0.004	0.004	0.000	0.000	0.000	0.000
141	A	637	GLN	0	-0.018	-0.013	46.774	0.001	0.001	0.000	0.000	0.000	0.000
142	A	638	SER	0	0.021	0.035	49.849	0.005	0.005	0.000	0.000	0.000	0.000
143	A	639	LEU	0	-0.041	-0.026	46.900	0.002	0.002	0.000	0.000	0.000	0.000
144	A	640	LYS	1	0.800	0.895	50.117	0.100	0.100	0.000	0.000	0.000	0.000
145	A	641	ASP	-1	-0.834	-0.933	51.724	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	642	LEU	0	-0.018	-0.003	53.448	0.002	0.002	0.000	0.000	0.000	0.000
147	A	643	LEU	0	-0.087	-0.053	51.090	0.002	0.002	0.000	0.000	0.000	0.000
148	A	644	GLU	-1	-0.895	-0.940	54.234	-0.097	-0.097	0.000	0.000	0.000	0.000
149	A	645	TYR	0	-0.121	-0.044	57.455	0.004	0.004	0.000	0.000	0.000	0.000
150	A	646	GLU	-1	-0.921	-0.971	60.105	-0.076	-0.076	0.000	0.000	0.000	0.000
151	A	647	GLY	0	-0.038	0.001	63.434	0.002	0.002	0.000	0.000	0.000	0.000
152	A	648	ASN	0	-0.071	-0.056	64.545	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	649	VAL	0	0.022	-0.009	58.907	0.000	0.000	0.000	0.000	0.000	0.000
154	A	650	GLU	-1	-0.955	-0.976	62.207	-0.088	-0.088	0.000	0.000	0.000	0.000
155	A	651	ASP	-1	-0.930	-0.956	63.511	-0.072	-0.072	0.000	0.000	0.000	0.000
156	A	652	ASP	-1	-0.800	-0.881	64.052	-0.071	-0.071	0.000	0.000	0.000	0.000
157	A	653	MET	0	-0.110	-0.052	57.046	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	654	MET	0	0.002	0.009	61.267	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	655	ILE	0	-0.009	-0.004	55.521	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	656	THR	0	0.018	0.002	56.052	0.001	0.001	0.000	0.000	0.000	0.000
161	A	657	PHE	0	-0.038	-0.015	51.427	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	658	GLN	0	-0.083	-0.047	51.467	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	659	ILE	0	-0.020	0.003	46.069	0.004	0.004	0.000	0.000	0.000	0.000
164	A	660	SER	0	0.053	0.016	49.124	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	661	GLN	0	-0.043	-0.012	42.521	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	662	THR	0	-0.032	-0.033	45.660	0.001	0.001	0.000	0.000	0.000	0.000
167	A	663	ASP	-1	-0.818	-0.885	43.945	-0.131	-0.131	0.000	0.000	0.000	0.000
168	A	664	LEU	0	-0.026	0.003	40.140	0.001	0.001	0.000	0.000	0.000	0.000
169	A	665	PHE	0	-0.028	-0.034	44.052	0.007	0.007	0.000	0.000	0.000	0.000
170	A	666	GLY	0	0.000	0.009	47.374	0.005	0.005	0.000	0.000	0.000	0.000
171	A	667	ASN	0	-0.050	-0.038	47.748	0.006	0.006	0.000	0.000	0.000	0.000
172	A	668	PRO	0	-0.004	0.013	47.636	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	669	MET	0	0.007	0.002	43.603	0.000	0.000	0.000	0.000	0.000	0.000
174	A	670	MET	0	-0.022	-0.011	47.833	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	671	TYR	0	0.042	0.007	43.302	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	672	ASP	-1	-0.835	-0.904	47.812	-0.132	-0.132	0.000	0.000	0.000	0.000
177	A	673	LEU	0	-0.103	-0.040	46.207	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	674	LYS	1	0.808	0.861	48.291	0.134	0.134	0.000	0.000	0.000	0.000
179	A	675	GLU	-1	-0.972	-0.987	50.581	-0.142	-0.142	0.000	0.000	0.000	0.000
180	A	676	ASN	0	-0.005	-0.009	52.404	0.000	0.000	0.000	0.000	0.000	0.000
181	A	677	GLY	0	-0.003	-0.012	53.389	0.005	0.005	0.000	0.000	0.000	0.000
182	A	678	ASP	-1	-0.778	-0.857	54.562	-0.114	-0.114	0.000	0.000	0.000	0.000
183	A	679	LYS	1	0.902	0.954	56.977	0.095	0.095	0.000	0.000	0.000	0.000
184	A	680	ILE	0	-0.017	-0.018	56.152	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	681	PRO	0	0.034	-0.003	57.702	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	682	ILE	0	-0.028	0.002	54.093	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	683	THR	0	0.036	-0.006	58.131	0.002	0.002	0.000	0.000	0.000	0.000
188	A	684	ASN	0	0.014	-0.010	58.817	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	685	GLU	-1	-0.883	-0.924	59.090	-0.097	-0.097	0.000	0.000	0.000	0.000
190	A	686	ASN	0	0.011	0.002	55.859	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	687	ARG	1	0.865	0.948	54.171	0.090	0.090	0.000	0.000	0.000	0.000
192	A	688	LYS	1	0.996	1.003	52.187	0.112	0.112	0.000	0.000	0.000	0.000
193	A	689	GLU	-1	-0.840	-0.891	50.545	-0.146	-0.146	0.000	0.000	0.000	0.000
194	A	690	PHE	0	0.043	0.021	49.560	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	691	VAL	0	0.040	0.020	48.162	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	692	ASN	0	-0.042	-0.019	46.184	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	693	LEU	0	-0.037	-0.015	44.878	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	694	TYR	0	-0.004	-0.012	44.735	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	695	SER	0	-0.007	-0.024	42.907	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	696	ASP	-1	-0.819	-0.895	39.883	-0.246	-0.246	0.000	0.000	0.000	0.000
201	A	697	TYR	0	-0.046	-0.047	39.660	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	698	ILE	0	0.045	0.023	39.450	0.005	0.005	0.000	0.000	0.000	0.000
203	A	699	LEU	0	-0.027	-0.003	36.819	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	700	ASN	0	-0.105	-0.050	35.118	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	701	LYS	1	0.909	0.964	35.110	0.191	0.191	0.000	0.000	0.000	0.000
206	A	702	SER	0	0.004	-0.001	36.233	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	703	VAL	0	0.029	0.040	32.634	0.002	0.002	0.000	0.000	0.000	0.000
208	A	704	GLU	-1	-0.861	-0.922	31.747	-0.395	-0.395	0.000	0.000	0.000	0.000
209	A	705	LYS	1	0.825	0.893	29.651	0.336	0.336	0.000	0.000	0.000	0.000
210	A	706	GLN	0	0.083	0.042	27.900	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	707	PHE	0	0.005	0.003	26.871	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	708	LYS	1	0.842	0.916	26.181	0.384	0.384	0.000	0.000	0.000	0.000
213	A	709	ALA	0	0.020	0.019	23.681	-0.054	-0.054	0.000	0.000	0.000	0.000
214	A	710	PHE	0	0.076	0.030	22.262	-0.067	-0.067	0.000	0.000	0.000	0.000
215	A	711	ARG	1	0.814	0.913	22.161	0.466	0.466	0.000	0.000	0.000	0.000
216	A	712	ARG	1	0.934	0.961	18.400	0.823	0.823	0.000	0.000	0.000	0.000
217	A	713	GLY	0	0.087	0.037	17.791	-0.088	-0.088	0.000	0.000	0.000	0.000
218	A	714	PHE	0	-0.009	0.001	17.280	-0.106	-0.106	0.000	0.000	0.000	0.000
219	A	715	HIS	0	-0.084	-0.056	18.192	-0.049	-0.049	0.000	0.000	0.000	0.000
220	A	716	MET	0	-0.063	-0.029	14.350	0.006	0.006	0.000	0.000	0.000	0.000
221	A	717	VAL	0	0.014	0.028	12.055	-0.214	-0.214	0.000	0.000	0.000	0.000
222	A	718	THR	0	0.005	0.013	14.027	0.003	0.003	0.000	0.000	0.000	0.000
223	A	719	ASN	0	-0.040	-0.023	14.289	0.044	0.044	0.000	0.000	0.000	0.000
224	A	720	GLU	-1	-0.914	-0.946	17.210	-1.170	-1.170	0.000	0.000	0.000	0.000
225	A	721	SER	0	-0.056	-0.021	18.615	0.069	0.069	0.000	0.000	0.000	0.000
226	A	722	PRO	0	-0.046	-0.015	20.719	0.015	0.015	0.000	0.000	0.000	0.000
227	A	723	LEU	0	0.069	0.030	22.981	0.014	0.014	0.000	0.000	0.000	0.000
228	A	724	LYS	1	0.924	0.965	25.370	0.447	0.447	0.000	0.000	0.000	0.000
229	A	725	TYR	0	-0.053	-0.052	26.301	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	726	LEU	0	0.046	0.049	25.094	0.009	0.009	0.000	0.000	0.000	0.000
231	A	727	PHE	0	-0.046	-0.033	29.490	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	728	ARG	1	0.811	0.900	32.645	0.196	0.196	0.000	0.000	0.000	0.000
233	A	729	PRO	0	0.008	-0.005	31.409	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	730	GLU	-1	-0.755	-0.894	30.859	-0.218	-0.218	0.000	0.000	0.000	0.000
235	A	731	GLU	-1	-0.850	-0.928	29.476	-0.257	-0.257	0.000	0.000	0.000	0.000
236	A	732	ILE	0	-0.013	-0.013	25.302	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	733	GLU	-1	-0.826	-0.879	26.350	-0.214	-0.214	0.000	0.000	0.000	0.000
238	A	734	LEU	0	0.007	0.003	27.912	0.011	0.011	0.000	0.000	0.000	0.000
239	A	735	LEU	0	-0.057	-0.021	23.074	0.011	0.011	0.000	0.000	0.000	0.000
240	A	736	ILE	0	0.025	0.013	22.374	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	737	CYS	0	-0.008	0.009	24.069	0.010	0.010	0.000	0.000	0.000	0.000
242	A	738	GLY	0	0.070	0.035	26.504	0.030	0.030	0.000	0.000	0.000	0.000
243	A	739	SER	0	-0.048	-0.028	27.740	0.002	0.002	0.000	0.000	0.000	0.000
244	A	740	ARG	1	0.897	0.922	31.064	0.100	0.100	0.000	0.000	0.000	0.000
245	A	741	ASN	0	-0.039	-0.034	32.237	0.016	0.016	0.000	0.000	0.000	0.000
246	A	742	LEU	0	0.023	-0.014	33.900	0.000	0.000	0.000	0.000	0.000	0.000
247	A	743	ASP	-1	-0.852	-0.908	33.321	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	744	PHE	0	0.021	0.007	34.818	0.005	0.005	0.000	0.000	0.000	0.000
249	A	745	GLN	0	0.098	0.053	35.746	0.018	0.018	0.000	0.000	0.000	0.000
250	A	746	ALA	0	0.014	-0.012	32.281	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	747	LEU	0	-0.100	-0.044	30.419	0.008	0.008	0.000	0.000	0.000	0.000
252	A	748	GLU	-1	-0.883	-0.919	32.404	0.094	0.094	0.000	0.000	0.000	0.000
253	A	749	GLU	-1	-0.924	-0.961	32.272	0.093	0.093	0.000	0.000	0.000	0.000
254	A	750	THR	0	-0.098	-0.051	27.359	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	751	THR	0	-0.041	-0.038	28.031	0.014	0.014	0.000	0.000	0.000	0.000
256	A	752	GLU	-1	-0.937	-0.968	27.021	0.250	0.250	0.000	0.000	0.000	0.000
257	A	753	TYR	0	-0.020	-0.016	29.677	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	754	ASP	-1	-0.826	-0.915	29.464	0.309	0.309	0.000	0.000	0.000	0.000
259	A	755	GLY	0	-0.019	-0.012	31.553	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	756	GLY	0	-0.043	-0.037	34.045	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	757	TYR	0	-0.057	-0.030	35.242	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	758	THR	0	-0.027	-0.019	34.793	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	759	ARG	1	0.975	0.975	35.336	-0.158	-0.158	0.000	0.000	0.000	0.000
264	A	760	ASP	-1	-0.869	-0.897	36.837	0.118	0.118	0.000	0.000	0.000	0.000
265	A	761	SER	0	0.102	0.017	40.078	0.006	0.006	0.000	0.000	0.000	0.000
266	A	762	VAL	0	-0.056	-0.004	42.135	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	763	LEU	0	0.072	0.049	40.518	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	764	ILE	0	0.046	0.015	37.015	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	765	ARG	1	0.827	0.901	40.271	-0.107	-0.107	0.000	0.000	0.000	0.000
270	A	766	GLU	-1	-0.867	-0.951	42.627	0.070	0.070	0.000	0.000	0.000	0.000
271	A	767	PHE	0	0.000	-0.012	36.397	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	768	TRP	0	0.055	0.047	34.228	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	769	GLU	-1	-0.896	-0.928	40.953	0.054	0.054	0.000	0.000	0.000	0.000
274	A	770	ILE	0	-0.074	-0.041	43.362	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	771	VAL	0	0.026	0.009	37.842	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	772	HIS	0	-0.015	-0.022	38.598	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	773	SER	0	-0.166	-0.076	42.433	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	774	PHE	0	0.016	0.003	40.424	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	775	THR	0	0.028	0.017	43.557	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	776	ASP	-1	-0.783	-0.895	41.018	-0.031	-0.031	0.000	0.000	0.000	0.000
281	A	777	GLU	-1	-0.975	-0.983	40.256	-0.028	-0.028	0.000	0.000	0.000	0.000
282	A	778	GLN	0	0.049	0.015	40.450	0.002	0.002	0.000	0.000	0.000	0.000
283	A	779	LYS	1	0.806	0.896	38.096	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	780	ARG	1	0.834	0.902	35.968	0.054	0.054	0.000	0.000	0.000	0.000
285	A	781	LEU	0	0.032	0.020	35.511	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	782	PHE	0	0.017	-0.004	34.080	0.003	0.003	0.000	0.000	0.000	0.000
287	A	783	LEU	0	-0.011	0.010	31.351	0.010	0.010	0.000	0.000	0.000	0.000
288	A	784	GLN	0	-0.010	0.008	30.993	0.006	0.006	0.000	0.000	0.000	0.000
289	A	785	PHE	0	-0.013	0.021	31.760	0.002	0.002	0.000	0.000	0.000	0.000
290	A	786	THR	0	-0.012	0.009	29.940	0.016	0.016	0.000	0.000	0.000	0.000
291	A	787	THR	0	-0.050	-0.046	26.861	0.009	0.009	0.000	0.000	0.000	0.000
292	A	788	GLY	0	-0.004	-0.005	26.521	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	789	THR	0	0.001	-0.002	27.273	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	790	ASP	-1	-0.802	-0.905	29.827	-0.070	-0.070	0.000	0.000	0.000	0.000
295	A	791	ARG	1	0.698	0.833	29.135	0.166	0.166	0.000	0.000	0.000	0.000
296	A	792	ALA	0	0.026	0.011	28.825	0.016	0.016	0.000	0.000	0.000	0.000
297	A	793	PRO	0	0.035	0.033	23.680	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	794	VAL	0	0.005	-0.003	23.714	0.020	0.020	0.000	0.000	0.000	0.000
299	A	795	GLY	0	-0.023	-0.026	24.942	0.015	0.015	0.000	0.000	0.000	0.000
300	A	796	GLY	0	0.045	0.030	27.503	0.023	0.023	0.000	0.000	0.000	0.000
301	A	797	LEU	0	0.025	0.014	28.281	0.005	0.005	0.000	0.000	0.000	0.000
302	A	798	GLY	0	0.053	0.045	28.743	0.012	0.012	0.000	0.000	0.000	0.000
303	A	799	LYS	1	0.854	0.930	24.189	0.006	0.006	0.000	0.000	0.000	0.000
304	A	800	LEU	0	-0.035	-0.022	24.159	0.007	0.007	0.000	0.000	0.000	0.000
305	A	801	LYS	1	0.917	0.981	20.099	-0.285	-0.285	0.000	0.000	0.000	0.000
306	A	802	MET	0	0.008	0.025	25.765	0.010	0.010	0.000	0.000	0.000	0.000
307	A	803	ILE	0	0.050	0.027	24.821	0.016	0.016	0.000	0.000	0.000	0.000
308	A	804	ILE	0	-0.013	0.023	29.150	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	805	ALA	0	0.028	0.011	31.027	0.011	0.011	0.000	0.000	0.000	0.000
310	A	806	LYS	1	0.795	0.906	33.129	-0.173	-0.173	0.000	0.000	0.000	0.000
311	A	807	ASN	0	-0.017	-0.015	34.822	0.000	0.000	0.000	0.000	0.000	0.000
312	A	808	GLY	0	0.005	0.007	37.217	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	809	PRO	0	0.013	-0.009	40.412	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	810	ASP	-1	-0.723	-0.842	43.962	0.075	0.075	0.000	0.000	0.000	0.000
315	A	811	THR	0	-0.019	0.004	43.295	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	812	GLU	-1	-0.867	-0.937	45.924	0.059	0.059	0.000	0.000	0.000	0.000
317	A	813	ARG	1	0.902	0.956	38.308	-0.115	-0.115	0.000	0.000	0.000	0.000
318	A	814	LEU	0	0.001	0.028	40.956	0.000	0.000	0.000	0.000	0.000	0.000
319	A	815	PRO	0	-0.003	-0.002	37.292	0.006	0.006	0.000	0.000	0.000	0.000
320	A	816	THR	0	-0.028	-0.019	34.091	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	817	SER	0	-0.009	-0.035	30.660	0.008	0.008	0.000	0.000	0.000	0.000
322	A	818	HIS	0	0.056	0.057	26.205	-0.020	-0.020	0.000	0.000	0.000	0.000
323	A	819	THR	0	0.095	0.039	26.489	0.010	0.010	0.000	0.000	0.000	0.000
324	A	820	CYS	0	-0.041	-0.001	21.215	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	821	PHE	0	0.029	-0.005	19.661	0.017	0.017	0.000	0.000	0.000	0.000
326	A	822	ASN	0	-0.040	-0.017	23.739	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	823	VAL	0	0.032	0.018	26.186	0.008	0.008	0.000	0.000	0.000	0.000
328	A	824	LEU	0	-0.025	-0.030	28.690	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	825	LEU	0	-0.052	-0.027	31.109	0.012	0.012	0.000	0.000	0.000	0.000
330	A	826	LEU	0	0.068	0.002	34.064	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	827	PRO	0	-0.030	0.004	37.481	0.011	0.011	0.000	0.000	0.000	0.000
332	A	828	GLU	-1	-0.789	-0.873	40.339	0.133	0.133	0.000	0.000	0.000	0.000
333	A	829	TYR	0	-0.076	-0.086	41.928	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	830	SER	0	-0.064	-0.054	45.289	0.002	0.002	0.000	0.000	0.000	0.000
335	A	831	SER	0	-0.003	-0.032	47.707	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	832	LYS	1	0.916	0.991	46.873	-0.053	-0.053	0.000	0.000	0.000	0.000
337	A	833	GLU	-1	-0.893	-0.960	47.489	0.051	0.051	0.000	0.000	0.000	0.000
338	A	834	LYS	1	0.822	0.918	47.246	-0.073	-0.073	0.000	0.000	0.000	0.000
339	A	835	LEU	0	-0.001	0.020	41.112	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	836	LYS	1	0.975	0.990	44.072	-0.030	-0.030	0.000	0.000	0.000	0.000
341	A	837	GLU	-1	-0.806	-0.864	45.433	0.035	0.035	0.000	0.000	0.000	0.000
342	A	838	ARG	1	0.811	0.864	43.653	-0.055	-0.055	0.000	0.000	0.000	0.000
343	A	839	LEU	0	0.022	0.006	39.375	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	840	LEU	0	-0.009	-0.006	41.218	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	841	LYS	1	0.858	0.920	42.945	-0.034	-0.034	0.000	0.000	0.000	0.000
346	A	842	ALA	0	0.009	-0.003	39.405	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	843	ILE	0	-0.048	-0.023	37.340	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	844	THR	0	-0.057	-0.020	39.260	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	845	TYR	0	-0.083	-0.027	41.017	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	846	ALA	0	0.012	0.027	35.933	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:497:ASN)