FMO DATABASE

FMODB ID: 1778Z

Calculation Name: 4Z2N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z2N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y5B9

Base Structure: X-ray

Registration Date: 2023-06-21

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	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3690759.549033
FMO2-HF: Nuclear repulsion	3580778.144866
FMO2-HF: Total energy	-109981.404167
FMO2-MP2: Total energy	-110301.447068

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:646:VAL)

Summations of interaction energy for fragment #1(A:646:VAL)

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.
-12.002	-5.507	1.989	-3.163	-5.319	-0.016

Interaction energy analysis for fragmet #1(A:646:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.002

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	648	GLN	0	0.010	0.004	2.995	-3.851	-0.167	0.285	-1.728	-2.241	-0.002
4	A	649	ASP	-1	-0.839	-0.905	4.980	-0.424	-0.309	-0.001	-0.005	-0.108	0.000
5	A	650	SER	0	-0.022	-0.024	7.988	0.043	0.043	0.000	0.000	0.000	0.000
6	A	651	LEU	0	-0.019	0.006	11.169	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	652	VAL	0	-0.026	-0.013	13.471	0.069	0.069	0.000	0.000	0.000	0.000
8	A	653	ILE	0	0.007	-0.004	16.357	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	654	ASN	0	-0.007	-0.011	19.646	0.027	0.027	0.000	0.000	0.000	0.000
10	A	655	LEU	0	0.044	0.015	22.821	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	656	ASN	0	-0.042	0.002	25.953	0.009	0.009	0.000	0.000	0.000	0.000
12	A	657	ARG	1	0.958	0.970	22.231	0.170	0.170	0.000	0.000	0.000	0.000
13	A	658	SER	0	-0.028	0.004	27.215	0.003	0.003	0.000	0.000	0.000	0.000
14	A	659	ASN	0	0.005	-0.010	23.065	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	660	PRO	0	0.024	0.025	23.327	0.015	0.015	0.000	0.000	0.000	0.000
16	A	661	LYS	1	0.872	0.922	23.835	0.084	0.084	0.000	0.000	0.000	0.000
17	A	662	LEU	0	0.009	0.029	24.618	0.009	0.009	0.000	0.000	0.000	0.000
18	A	663	LYS	1	0.850	0.894	25.499	0.080	0.080	0.000	0.000	0.000	0.000
19	A	664	ASP	-1	-0.850	-0.912	28.023	-0.083	-0.083	0.000	0.000	0.000	0.000
20	A	665	LEU	0	0.023	0.036	22.818	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	666	TYR	0	-0.033	-0.026	24.240	0.019	0.019	0.000	0.000	0.000	0.000
22	A	667	ILE	0	-0.040	0.004	16.087	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	668	ARG	1	0.769	0.891	19.276	0.188	0.188	0.000	0.000	0.000	0.000
24	A	669	PRO	0	0.038	0.017	14.750	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	670	ASN	0	0.002	-0.012	17.654	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	671	ILE	0	0.011	0.021	16.540	0.016	0.016	0.000	0.000	0.000	0.000
27	A	672	ALA	0	-0.029	-0.017	18.136	0.040	0.040	0.000	0.000	0.000	0.000
28	A	673	GLN	0	0.006	-0.017	21.371	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	674	LYS	1	0.949	0.984	23.506	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	675	ARG	1	0.835	0.897	23.554	0.067	0.067	0.000	0.000	0.000	0.000
31	A	676	MET	0	-0.044	-0.025	22.880	0.012	0.012	0.000	0.000	0.000	0.000
32	A	677	GLN	0	0.064	0.030	23.679	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	678	GLY	0	0.019	-0.012	23.667	0.016	0.016	0.000	0.000	0.000	0.000
34	A	679	SER	0	-0.072	-0.023	23.792	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	680	LEU	0	0.005	0.013	18.152	0.005	0.005	0.000	0.000	0.000	0.000
36	A	681	GLU	-1	-0.833	-0.917	20.683	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	682	ALA	0	0.039	0.024	19.147	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	683	HIS	0	-0.040	-0.029	17.575	0.030	0.030	0.000	0.000	0.000	0.000
39	A	684	VAL	0	-0.028	-0.011	17.642	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	685	ASN	0	0.060	0.030	11.980	0.024	0.024	0.000	0.000	0.000	0.000
41	A	686	GLY	0	0.063	0.025	12.750	-0.110	-0.110	0.000	0.000	0.000	0.000
42	A	687	PHE	0	0.003	0.020	14.175	0.079	0.079	0.000	0.000	0.000	0.000
43	A	688	ARG	1	0.814	0.856	14.969	0.089	0.089	0.000	0.000	0.000	0.000
44	A	689	PHE	0	0.010	0.015	17.206	0.019	0.019	0.000	0.000	0.000	0.000
45	A	690	THR	0	-0.041	-0.032	18.640	0.028	0.028	0.000	0.000	0.000	0.000
46	A	691	SER	0	-0.025	-0.027	21.231	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	692	VAL	0	0.033	-0.004	22.863	0.008	0.008	0.000	0.000	0.000	0.000
48	A	693	ARG	1	0.789	0.863	20.938	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	694	GLY	0	0.021	0.016	23.658	0.015	0.015	0.000	0.000	0.000	0.000
50	A	695	ASP	-1	-0.836	-0.867	18.628	0.066	0.066	0.000	0.000	0.000	0.000
51	A	696	LYS	1	0.945	0.972	17.313	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	697	VAL	0	-0.019	-0.006	12.731	0.039	0.039	0.000	0.000	0.000	0.000
53	A	698	ASP	-1	-0.761	-0.833	12.020	-0.161	-0.161	0.000	0.000	0.000	0.000
54	A	699	ILE	0	-0.012	-0.013	10.773	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	700	LEU	0	0.015	0.023	8.300	0.091	0.091	0.000	0.000	0.000	0.000
56	A	701	TYR	0	0.060	-0.001	10.434	-0.128	-0.128	0.000	0.000	0.000	0.000
57	A	702	ASN	0	-0.013	0.007	8.212	-0.120	-0.120	0.000	0.000	0.000	0.000
58	A	703	ASN	0	0.014	-0.008	5.727	-0.683	-0.683	0.000	0.000	0.000	0.000
59	A	704	ILE	0	-0.030	-0.010	8.051	-0.061	-0.061	0.000	0.000	0.000	0.000
60	A	705	LYS	1	0.791	0.886	10.841	0.842	0.842	0.000	0.000	0.000	0.000
61	A	706	HIS	0	0.090	0.067	12.261	0.047	0.047	0.000	0.000	0.000	0.000
62	A	707	ALA	0	0.022	0.013	15.429	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	708	LEU	0	0.005	0.017	17.677	0.034	0.034	0.000	0.000	0.000	0.000
64	A	709	PHE	0	0.013	-0.012	20.655	0.013	0.013	0.000	0.000	0.000	0.000
65	A	710	GLN	0	0.048	0.019	23.945	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	711	PRO	0	0.037	0.015	26.115	0.011	0.011	0.000	0.000	0.000	0.000
67	A	712	CYS	0	0.006	0.009	29.549	0.000	0.000	0.000	0.000	0.000	0.000
68	A	713	ASP	-1	-0.805	-0.884	31.831	-0.123	-0.123	0.000	0.000	0.000	0.000
69	A	714	GLY	0	0.008	0.010	33.331	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	715	GLU	-1	-0.829	-0.885	29.787	-0.135	-0.135	0.000	0.000	0.000	0.000
71	A	716	MET	0	0.022	0.019	32.099	0.005	0.005	0.000	0.000	0.000	0.000
72	A	717	ILE	0	-0.053	-0.023	26.126	0.005	0.005	0.000	0.000	0.000	0.000
73	A	718	ILE	0	-0.018	0.013	27.845	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	719	VAL	0	-0.016	-0.033	21.861	0.003	0.003	0.000	0.000	0.000	0.000
75	A	720	LEU	0	-0.014	0.019	20.566	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	721	HIS	0	0.022	-0.012	16.117	0.055	0.055	0.000	0.000	0.000	0.000
77	A	722	PHE	0	0.002	0.011	13.685	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	723	HIS	0	-0.018	-0.017	13.019	-0.067	-0.067	0.000	0.000	0.000	0.000
79	A	724	LEU	0	-0.029	-0.031	7.959	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	725	LYS	1	0.878	0.945	6.485	1.341	1.341	0.000	0.000	0.000	0.000
81	A	726	ASN	0	-0.011	-0.003	2.473	-4.469	-1.933	1.707	-1.391	-2.852	-0.014
82	A	727	ALA	0	-0.009	-0.005	4.554	0.370	0.456	-0.001	-0.006	-0.078	0.000
83	A	728	ILE	0	0.042	0.033	4.117	-0.656	-0.582	-0.001	-0.033	-0.040	0.000
84	A	729	MET	0	-0.055	-0.039	6.388	0.392	0.392	0.000	0.000	0.000	0.000
85	A	730	PHE	0	0.074	0.038	8.576	0.012	0.012	0.000	0.000	0.000	0.000
86	A	731	GLY	0	0.081	0.047	12.290	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	732	LYS	1	0.854	0.920	13.208	-0.351	-0.351	0.000	0.000	0.000	0.000
88	A	733	LYS	1	0.947	0.977	12.122	-0.099	-0.099	0.000	0.000	0.000	0.000
89	A	734	ARG	1	1.004	1.010	6.241	-1.007	-1.007	0.000	0.000	0.000	0.000
90	A	735	HIS	1	0.824	0.901	8.653	0.125	0.125	0.000	0.000	0.000	0.000
91	A	736	THR	0	0.096	0.031	8.840	-0.137	-0.137	0.000	0.000	0.000	0.000
92	A	737	ASP	-1	-0.791	-0.839	10.216	-0.628	-0.628	0.000	0.000	0.000	0.000
93	A	738	VAL	0	-0.057	-0.043	12.150	0.089	0.089	0.000	0.000	0.000	0.000
94	A	739	GLN	0	-0.025	-0.004	14.947	0.004	0.004	0.000	0.000	0.000	0.000
95	A	740	PHE	0	0.005	-0.018	16.519	0.033	0.033	0.000	0.000	0.000	0.000
96	A	741	TYR	0	0.021	0.025	21.396	0.001	0.001	0.000	0.000	0.000	0.000
97	A	742	THR	0	0.012	-0.002	24.955	0.009	0.009	0.000	0.000	0.000	0.000
98	A	743	GLU	-1	-0.824	-0.890	28.586	-0.076	-0.076	0.000	0.000	0.000	0.000
99	A	744	VAL	0	0.016	0.011	31.350	0.004	0.004	0.000	0.000	0.000	0.000
100	A	758	HIS	0	0.010	0.001	54.722	0.001	0.001	0.000	0.000	0.000	0.000
101	A	759	ASP	-1	-0.871	-0.946	54.126	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	760	ARG	1	0.900	0.950	53.942	0.031	0.031	0.000	0.000	0.000	0.000
103	A	761	ASP	-1	-0.898	-0.953	51.957	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	762	ASP	-1	-0.855	-0.920	49.595	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	763	LEU	0	-0.051	-0.028	49.024	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	764	TYR	0	-0.052	-0.038	49.587	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	765	ALA	0	0.015	0.008	45.821	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	766	GLU	-1	-0.778	-0.854	44.850	-0.068	-0.068	0.000	0.000	0.000	0.000
109	A	767	GLN	0	-0.045	-0.026	44.645	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	768	MET	0	-0.039	-0.023	43.742	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	769	GLU	-1	-0.779	-0.867	39.140	-0.081	-0.081	0.000	0.000	0.000	0.000
112	A	770	ARG	1	0.784	0.872	39.844	0.060	0.060	0.000	0.000	0.000	0.000
113	A	771	GLU	-1	-0.869	-0.933	40.248	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	772	MET	0	-0.047	-0.019	35.499	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	773	ARG	1	0.779	0.825	35.335	0.084	0.084	0.000	0.000	0.000	0.000
116	A	774	HIS	0	0.019	0.017	35.302	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	775	LYS	1	0.951	0.982	36.071	0.067	0.067	0.000	0.000	0.000	0.000
118	A	776	LEU	0	-0.009	-0.007	31.548	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	777	LYS	1	0.883	0.923	31.367	0.123	0.123	0.000	0.000	0.000	0.000
120	A	778	THR	0	-0.027	-0.016	31.450	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	779	ALA	0	-0.045	-0.017	31.111	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	780	PHE	0	0.013	-0.017	25.166	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	781	LYS	1	0.914	0.954	27.260	0.150	0.150	0.000	0.000	0.000	0.000
124	A	782	ASN	0	0.017	0.009	28.683	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	783	PHE	0	-0.074	-0.035	21.459	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	784	ILE	0	0.004	0.000	23.583	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	785	GLU	-1	-0.794	-0.884	24.514	-0.175	-0.175	0.000	0.000	0.000	0.000
128	A	786	LYS	1	0.883	0.938	26.212	0.138	0.138	0.000	0.000	0.000	0.000
129	A	787	VAL	0	-0.030	-0.019	19.874	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	788	GLU	-1	-0.772	-0.890	21.593	-0.287	-0.287	0.000	0.000	0.000	0.000
131	A	789	ALA	0	0.058	0.051	23.061	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	790	LEU	0	-0.124	-0.062	20.689	0.005	0.005	0.000	0.000	0.000	0.000
133	A	791	THR	0	-0.093	-0.066	17.724	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	792	LYS	1	0.872	0.930	19.981	0.222	0.222	0.000	0.000	0.000	0.000
135	A	793	GLU	-1	-0.845	-0.936	22.096	-0.239	-0.239	0.000	0.000	0.000	0.000
136	A	794	GLU	-1	-0.977	-0.956	16.971	-0.437	-0.437	0.000	0.000	0.000	0.000
137	A	795	LEU	0	-0.153	-0.081	15.256	-0.070	-0.070	0.000	0.000	0.000	0.000
138	A	796	GLU	-1	-0.866	-0.935	18.023	-0.260	-0.260	0.000	0.000	0.000	0.000
139	A	797	PHE	0	-0.105	-0.071	19.962	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	798	GLU	-1	-0.727	-0.798	20.855	-0.346	-0.346	0.000	0.000	0.000	0.000
141	A	799	VAL	0	-0.051	-0.034	23.320	0.000	0.000	0.000	0.000	0.000	0.000
142	A	800	PRO	0	-0.035	-0.015	24.959	0.000	0.000	0.000	0.000	0.000	0.000
143	A	801	PHE	0	0.009	0.004	27.252	0.015	0.015	0.000	0.000	0.000	0.000
144	A	802	ARG	1	0.831	0.896	30.631	0.139	0.139	0.000	0.000	0.000	0.000
145	A	803	ASP	-1	-0.930	-0.962	32.337	-0.118	-0.118	0.000	0.000	0.000	0.000
146	A	804	LEU	0	-0.036	-0.015	31.394	0.004	0.004	0.000	0.000	0.000	0.000
147	A	805	GLY	0	-0.033	-0.013	30.888	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	806	PHE	0	-0.010	-0.006	28.192	0.011	0.011	0.000	0.000	0.000	0.000
149	A	807	ASN	0	-0.023	-0.016	31.250	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	808	GLY	0	0.094	0.028	30.556	0.003	0.003	0.000	0.000	0.000	0.000
151	A	809	ALA	0	-0.016	-0.010	29.006	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	810	PRO	0	0.009	0.028	23.601	0.006	0.006	0.000	0.000	0.000	0.000
153	A	811	TYR	0	-0.083	-0.062	19.759	0.006	0.006	0.000	0.000	0.000	0.000
154	A	812	ARG	1	0.948	0.964	25.272	0.065	0.065	0.000	0.000	0.000	0.000
155	A	813	SER	0	-0.020	-0.020	28.628	0.008	0.008	0.000	0.000	0.000	0.000
156	A	814	THR	0	0.029	0.014	29.592	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	815	CYS	0	-0.093	-0.031	27.566	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	816	LEU	0	0.070	0.036	29.836	0.001	0.001	0.000	0.000	0.000	0.000
159	A	817	LEU	0	-0.016	0.006	25.110	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	818	GLN	0	0.040	-0.012	26.421	0.021	0.021	0.000	0.000	0.000	0.000
161	A	819	PRO	0	0.065	0.041	25.694	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	820	THR	0	-0.053	-0.051	22.577	0.011	0.011	0.000	0.000	0.000	0.000
163	A	821	SER	0	0.019	0.000	24.110	0.011	0.011	0.000	0.000	0.000	0.000
164	A	822	SER	0	-0.050	-0.058	19.963	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	823	ALA	0	-0.010	-0.011	19.475	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	824	LEU	0	-0.005	0.027	21.279	0.033	0.033	0.000	0.000	0.000	0.000
167	A	825	VAL	0	-0.026	-0.032	20.467	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	826	ASN	0	0.021	0.004	22.133	0.026	0.026	0.000	0.000	0.000	0.000
169	A	827	ALA	0	0.012	0.005	21.411	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	828	THR	0	0.016	-0.009	22.521	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	829	GLU	-1	-0.861	-0.894	25.109	-0.107	-0.107	0.000	0.000	0.000	0.000
172	A	830	TRP	0	-0.051	-0.036	16.128	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	831	PRO	0	-0.051	-0.044	18.806	0.027	0.027	0.000	0.000	0.000	0.000
174	A	832	PRO	0	0.038	0.038	17.188	0.013	0.013	0.000	0.000	0.000	0.000
175	A	833	PHE	0	0.013	0.013	19.538	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	834	VAL	0	0.032	0.007	16.483	0.006	0.006	0.000	0.000	0.000	0.000
177	A	835	VAL	0	-0.024	0.012	17.072	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	836	THR	0	0.035	-0.007	15.474	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	837	LEU	0	0.031	0.020	17.817	0.005	0.005	0.000	0.000	0.000	0.000
180	A	838	ASP	-1	-0.864	-0.921	17.612	-0.476	-0.476	0.000	0.000	0.000	0.000
181	A	839	GLU	-1	-0.827	-0.904	13.028	-0.759	-0.759	0.000	0.000	0.000	0.000
182	A	840	VAL	0	-0.064	-0.029	17.834	0.014	0.014	0.000	0.000	0.000	0.000
183	A	841	GLU	-1	-0.850	-0.902	21.064	-0.211	-0.211	0.000	0.000	0.000	0.000
184	A	842	LEU	0	-0.004	-0.005	23.297	0.016	0.016	0.000	0.000	0.000	0.000
185	A	843	ILE	0	-0.026	-0.014	25.544	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	844	HIS	0	-0.013	-0.019	28.030	0.015	0.015	0.000	0.000	0.000	0.000
187	A	845	PHE	0	0.007	-0.009	30.486	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	846	GLU	-1	-0.725	-0.849	31.547	-0.092	-0.092	0.000	0.000	0.000	0.000
189	A	847	ARG	1	0.817	0.890	34.691	0.076	0.076	0.000	0.000	0.000	0.000
190	A	848	VAL	0	0.041	0.024	36.731	0.002	0.002	0.000	0.000	0.000	0.000
191	A	849	GLN	0	-0.009	-0.033	39.447	0.002	0.002	0.000	0.000	0.000	0.000
192	A	850	PHE	0	-0.044	-0.036	43.058	0.000	0.000	0.000	0.000	0.000	0.000
193	A	851	HIS	0	0.036	0.031	46.461	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	852	LEU	0	-0.047	0.009	39.011	0.002	0.002	0.000	0.000	0.000	0.000
195	A	853	LYS	1	0.949	0.974	42.494	0.051	0.051	0.000	0.000	0.000	0.000
196	A	854	ASN	0	-0.030	-0.020	37.088	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	855	PHE	0	0.039	0.039	33.147	0.006	0.006	0.000	0.000	0.000	0.000
198	A	856	ASP	-1	-0.813	-0.883	31.231	-0.093	-0.093	0.000	0.000	0.000	0.000
199	A	857	MET	0	0.012	0.011	27.097	0.002	0.002	0.000	0.000	0.000	0.000
200	A	858	VAL	0	-0.001	0.000	25.895	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	859	ILE	0	0.007	-0.001	21.963	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	860	VAL	0	0.029	0.012	22.572	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	861	TYR	0	0.012	0.016	17.660	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	862	LYS	1	0.914	0.939	18.469	0.357	0.357	0.000	0.000	0.000	0.000
205	A	863	ASP	-1	-0.841	-0.889	13.436	-0.451	-0.451	0.000	0.000	0.000	0.000
206	A	864	TYR	0	0.022	-0.027	17.042	0.004	0.004	0.000	0.000	0.000	0.000
207	A	865	SER	0	-0.061	-0.043	14.437	0.024	0.024	0.000	0.000	0.000	0.000
208	A	866	LYS	1	0.793	0.905	12.268	0.644	0.644	0.000	0.000	0.000	0.000
209	A	867	LYS	1	0.857	0.923	16.158	0.194	0.194	0.000	0.000	0.000	0.000
210	A	868	VAL	0	0.052	0.030	18.741	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	869	THR	0	-0.034	-0.021	19.834	0.011	0.011	0.000	0.000	0.000	0.000
212	A	870	MET	0	-0.037	0.012	22.190	0.003	0.003	0.000	0.000	0.000	0.000
213	A	871	ILE	0	-0.007	-0.004	25.395	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	872	ASN	0	-0.027	-0.024	27.700	0.010	0.010	0.000	0.000	0.000	0.000
215	A	873	ALA	0	-0.033	-0.028	30.865	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	874	ILE	0	0.023	0.020	30.421	0.000	0.000	0.000	0.000	0.000	0.000
217	A	875	PRO	0	-0.016	-0.012	34.629	0.006	0.006	0.000	0.000	0.000	0.000
218	A	876	VAL	0	0.043	0.005	37.854	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	877	ALA	0	-0.017	-0.003	39.948	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	878	SER	0	-0.005	-0.008	35.337	0.000	0.000	0.000	0.000	0.000	0.000
221	A	879	LEU	0	-0.022	-0.002	35.578	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	880	ASP	-1	-0.868	-0.943	36.324	-0.100	-0.100	0.000	0.000	0.000	0.000
223	A	881	PRO	0	0.008	0.002	36.310	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	882	ILE	0	-0.007	0.001	30.877	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	883	LYS	1	0.833	0.920	32.618	0.092	0.092	0.000	0.000	0.000	0.000
226	A	884	GLU	-1	-0.937	-0.957	34.293	-0.122	-0.122	0.000	0.000	0.000	0.000
227	A	885	TRP	0	0.034	0.007	25.755	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	886	LEU	0	-0.005	-0.016	27.972	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	887	ASN	0	-0.012	-0.004	30.376	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	888	SER	0	-0.060	-0.028	31.830	0.000	0.000	0.000	0.000	0.000	0.000
231	A	889	CYS	0	-0.128	-0.061	26.688	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	890	ASP	-1	-0.944	-0.958	27.402	-0.196	-0.196	0.000	0.000	0.000	0.000
233	A	891	LEU	0	-0.054	-0.021	23.997	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	892	LYS	1	0.886	0.932	27.291	0.191	0.191	0.000	0.000	0.000	0.000
235	A	893	TYR	0	0.025	-0.009	29.303	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	894	THR	0	0.059	0.057	31.793	0.006	0.006	0.000	0.000	0.000	0.000
237	A	895	GLU	-1	-0.841	-0.923	33.678	-0.102	-0.102	0.000	0.000	0.000	0.000
238	A	896	GLY	0	0.044	0.036	36.022	0.004	0.004	0.000	0.000	0.000	0.000
239	A	897	VAL	0	-0.053	-0.026	37.442	0.000	0.000	0.000	0.000	0.000	0.000
240	A	898	GLN	0	-0.026	-0.022	38.249	0.002	0.002	0.000	0.000	0.000	0.000
241	A	899	SER	0	0.027	-0.005	33.426	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	900	LEU	0	-0.020	-0.002	31.188	0.008	0.008	0.000	0.000	0.000	0.000
243	A	901	ASN	0	-0.035	-0.026	28.767	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	902	TRP	0	0.083	0.015	25.366	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	903	THR	0	-0.035	-0.012	23.337	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	904	LYS	1	0.929	0.953	24.686	0.033	0.033	0.000	0.000	0.000	0.000
247	A	905	ILE	0	0.036	0.034	26.985	0.003	0.003	0.000	0.000	0.000	0.000
248	A	906	MET	0	0.036	0.027	21.318	0.003	0.003	0.000	0.000	0.000	0.000
249	A	907	LYS	1	0.756	0.863	22.051	0.033	0.033	0.000	0.000	0.000	0.000
250	A	908	THR	0	-0.010	-0.024	23.804	0.007	0.007	0.000	0.000	0.000	0.000
251	A	909	ILE	0	0.000	0.016	23.473	0.002	0.002	0.000	0.000	0.000	0.000
252	A	910	VAL	0	-0.039	-0.025	19.421	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	911	ASP	-1	-0.891	-0.919	21.963	-0.042	-0.042	0.000	0.000	0.000	0.000
254	A	912	ASP	-1	-0.871	-0.937	24.122	-0.065	-0.065	0.000	0.000	0.000	0.000
255	A	913	PRO	0	-0.005	0.001	21.983	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	914	GLU	-1	-0.949	-0.963	25.210	-0.090	-0.090	0.000	0.000	0.000	0.000
257	A	915	GLY	0	0.096	0.050	27.819	0.003	0.003	0.000	0.000	0.000	0.000
258	A	916	PHE	0	-0.059	-0.030	26.782	0.004	0.004	0.000	0.000	0.000	0.000
259	A	917	PHE	0	-0.021	-0.037	24.751	0.000	0.000	0.000	0.000	0.000	0.000
260	A	918	GLU	-1	-0.947	-0.953	30.269	-0.067	-0.067	0.000	0.000	0.000	0.000
261	A	919	GLN	0	-0.154	-0.071	32.663	0.007	0.007	0.000	0.000	0.000	0.000
262	A	920	GLY	0	0.026	0.016	33.800	0.003	0.003	0.000	0.000	0.000	0.000
263	A	921	GLY	0	0.014	0.031	30.151	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	922	TRP	0	-0.017	-0.045	24.559	0.010	0.010	0.000	0.000	0.000	0.000
265	A	923	SER	0	-0.021	-0.016	30.931	0.003	0.003	0.000	0.000	0.000	0.000
266	A	924	PHE	0	-0.035	-0.016	30.136	0.004	0.004	0.000	0.000	0.000	0.000
267	A	925	LEU	0	-0.095	-0.045	29.737	0.003	0.003	0.000	0.000	0.000	0.000
268	A	926	GLU	-1	-0.980	-0.980	34.451	-0.109	-0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:646:VAL)