FMO DATABASE

FMODB ID: 4LJLN

Calculation Name: 1WLH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WLH

Chain ID: A

ChEMBL ID:

UniProt ID: P13466

Base Structure: X-ray

Registration Date: 2023-09-27

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3091272.273592
FMO2-HF: Nuclear repulsion	2977139.239894
FMO2-HF: Total energy	-114133.033698
FMO2-MP2: Total energy	-114469.609426

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:547:PRO)

Summations of interaction energy for fragment #1(A:547:PRO)

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.
-12.82	-7.808	7.049	-4.634	-7.426	-0.023

Interaction energy analysis for fragmet #1(A:547:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.043

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	549	ALA	0	0.036	0.012	3.749	-3.004	-0.570	-0.011	-1.175	-1.249	0.003
4	A	550	ASP	-1	-0.761	-0.866	6.336	0.425	0.425	0.000	0.000	0.000	0.000
5	A	551	PRO	0	0.058	0.053	8.369	-0.060	-0.060	0.000	0.000	0.000	0.000
6	A	552	GLU	-1	-0.924	-0.976	11.485	-0.163	-0.163	0.000	0.000	0.000	0.000
7	A	553	LYS	1	0.665	0.797	9.473	0.198	0.198	0.000	0.000	0.000	0.000
8	A	554	SER	0	-0.079	-0.040	9.997	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	555	TYR	0	-0.009	-0.002	12.004	0.066	0.066	0.000	0.000	0.000	0.000
10	A	556	ALA	0	0.031	0.005	15.217	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	557	GLU	-1	-0.922	-0.951	18.012	-0.348	-0.348	0.000	0.000	0.000	0.000
12	A	558	GLY	0	0.096	0.052	21.095	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	559	PRO	0	-0.018	-0.022	24.004	0.018	0.018	0.000	0.000	0.000	0.000
14	A	560	GLY	0	0.037	0.028	27.058	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	561	LEU	0	-0.018	0.000	22.687	0.006	0.006	0.000	0.000	0.000	0.000
16	A	562	ASP	-1	-0.898	-0.966	26.934	-0.206	-0.206	0.000	0.000	0.000	0.000
17	A	563	GLY	0	-0.031	-0.016	29.717	0.014	0.014	0.000	0.000	0.000	0.000
18	A	564	GLY	0	0.055	0.021	31.828	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	565	GLU	-1	-0.752	-0.857	34.308	-0.114	-0.114	0.000	0.000	0.000	0.000
20	A	566	CYS	0	-0.114	0.018	36.575	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	567	PHE	0	0.005	0.009	37.950	0.004	0.004	0.000	0.000	0.000	0.000
22	A	568	GLN	0	-0.070	-0.019	35.231	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	569	PRO	0	-0.034	-0.014	30.526	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	570	SER	0	-0.023	-0.020	29.284	0.004	0.004	0.000	0.000	0.000	0.000
25	A	571	LYS	1	0.894	0.957	25.223	0.236	0.236	0.000	0.000	0.000	0.000
26	A	572	PHE	0	-0.043	-0.023	20.653	0.010	0.010	0.000	0.000	0.000	0.000
27	A	573	LYS	1	0.881	0.938	17.216	0.532	0.532	0.000	0.000	0.000	0.000
28	A	574	ILE	0	-0.022	-0.013	13.831	0.026	0.026	0.000	0.000	0.000	0.000
29	A	575	HIS	0	-0.032	-0.033	13.024	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	576	ALA	0	0.040	0.021	8.614	0.051	0.051	0.000	0.000	0.000	0.000
31	A	577	VAL	0	-0.040	0.012	7.417	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	578	ASP	-1	-0.693	-0.849	2.775	-7.903	-5.663	1.335	-1.638	-1.937	-0.018
33	A	579	PRO	0	-0.152	-0.088	4.724	0.448	0.500	-0.001	-0.006	-0.044	0.000
34	A	580	ASP	-1	-0.874	-0.963	6.658	-0.813	-0.813	0.000	0.000	0.000	0.000
35	A	581	GLY	0	-0.015	-0.009	5.977	-0.440	-0.440	0.000	0.000	0.000	0.000
36	A	582	VAL	0	0.015	0.014	5.465	0.287	0.287	0.000	0.000	0.000	0.000
37	A	583	HIS	0	0.068	0.063	4.351	-0.807	-0.617	-0.001	-0.029	-0.161	0.000
38	A	584	ARG	1	0.729	0.846	2.018	3.313	3.111	5.715	-1.994	-3.518	-0.007
39	A	585	THR	0	-0.079	-0.064	3.347	0.412	0.710	0.012	0.208	-0.517	-0.001
40	A	586	ASP	-1	-0.945	-0.981	5.846	-1.695	-1.695	0.000	0.000	0.000	0.000
41	A	587	GLY	0	0.074	0.043	8.255	0.309	0.309	0.000	0.000	0.000	0.000
42	A	588	GLY	0	-0.034	-0.013	8.252	0.216	0.216	0.000	0.000	0.000	0.000
43	A	589	ASP	-1	-0.926	-0.962	9.162	-0.562	-0.562	0.000	0.000	0.000	0.000
44	A	590	GLY	0	0.071	0.047	11.492	0.122	0.122	0.000	0.000	0.000	0.000
45	A	591	PHE	0	-0.036	-0.026	10.996	0.112	0.112	0.000	0.000	0.000	0.000
46	A	592	VAL	0	0.009	0.005	15.347	0.029	0.029	0.000	0.000	0.000	0.000
47	A	593	VAL	0	0.002	0.004	19.129	0.020	0.020	0.000	0.000	0.000	0.000
48	A	594	THR	0	-0.078	-0.049	22.197	0.013	0.013	0.000	0.000	0.000	0.000
49	A	595	ILE	0	0.017	-0.001	25.677	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	596	GLU	-1	-0.843	-0.899	28.614	-0.134	-0.134	0.000	0.000	0.000	0.000
51	A	597	GLY	0	0.073	0.013	31.988	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	598	PRO	0	-0.091	-0.030	35.072	0.004	0.004	0.000	0.000	0.000	0.000
53	A	599	ALA	0	-0.043	-0.023	36.888	0.004	0.004	0.000	0.000	0.000	0.000
54	A	600	PRO	0	-0.021	0.003	34.842	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	601	VAL	0	0.010	-0.021	30.202	0.001	0.001	0.000	0.000	0.000	0.000
56	A	602	ASP	-1	-0.934	-0.951	29.410	-0.159	-0.159	0.000	0.000	0.000	0.000
57	A	603	PRO	0	-0.057	-0.012	25.125	0.001	0.001	0.000	0.000	0.000	0.000
58	A	604	VAL	0	-0.029	-0.025	24.209	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	605	MET	0	0.006	0.008	16.700	0.015	0.015	0.000	0.000	0.000	0.000
60	A	606	VAL	0	-0.003	0.012	20.000	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	607	ASP	-1	-0.800	-0.923	16.080	-0.580	-0.580	0.000	0.000	0.000	0.000
62	A	608	ASN	0	-0.042	-0.013	13.185	0.031	0.031	0.000	0.000	0.000	0.000
63	A	609	GLY	0	-0.014	-0.011	13.556	0.111	0.111	0.000	0.000	0.000	0.000
64	A	610	ASP	-1	-0.927	-0.958	11.172	-0.973	-0.973	0.000	0.000	0.000	0.000
65	A	611	GLY	0	0.010	0.016	9.247	0.012	0.012	0.000	0.000	0.000	0.000
66	A	612	THR	0	-0.122	-0.072	10.089	0.068	0.068	0.000	0.000	0.000	0.000
67	A	613	TYR	0	0.012	-0.033	10.577	-0.115	-0.115	0.000	0.000	0.000	0.000
68	A	614	ASP	-1	-0.952	-0.954	16.229	-0.440	-0.440	0.000	0.000	0.000	0.000
69	A	615	VAL	0	0.027	0.014	20.018	0.020	0.020	0.000	0.000	0.000	0.000
70	A	616	GLU	-1	-0.937	-0.988	22.280	-0.221	-0.221	0.000	0.000	0.000	0.000
71	A	617	PHE	0	0.030	0.016	26.037	0.006	0.006	0.000	0.000	0.000	0.000
72	A	618	GLU	-1	-0.793	-0.896	28.976	-0.144	-0.144	0.000	0.000	0.000	0.000
73	A	619	PRO	0	-0.034	0.004	32.309	0.007	0.007	0.000	0.000	0.000	0.000
74	A	620	LYS	1	0.843	0.901	34.671	0.139	0.139	0.000	0.000	0.000	0.000
75	A	621	GLU	-1	-0.866	-0.964	38.155	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	622	ALA	0	0.013	-0.014	38.171	0.006	0.006	0.000	0.000	0.000	0.000
77	A	623	GLY	0	0.070	0.035	38.235	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	624	ASP	-1	-0.915	-0.958	35.478	-0.110	-0.110	0.000	0.000	0.000	0.000
79	A	625	TYR	0	-0.016	-0.017	31.522	0.004	0.004	0.000	0.000	0.000	0.000
80	A	626	VAL	0	-0.047	-0.017	28.141	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	627	ILE	0	0.016	0.009	24.060	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	628	ASN	0	-0.069	-0.041	23.496	0.005	0.005	0.000	0.000	0.000	0.000
83	A	629	LEU	0	0.039	0.023	17.075	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	630	THR	0	-0.040	-0.014	17.669	0.021	0.021	0.000	0.000	0.000	0.000
85	A	631	LEU	0	-0.006	-0.004	9.792	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	632	ASP	-1	-0.938	-0.978	11.036	-0.503	-0.503	0.000	0.000	0.000	0.000
87	A	633	GLY	0	-0.093	-0.038	14.319	0.084	0.084	0.000	0.000	0.000	0.000
88	A	634	ASP	-1	-0.900	-0.961	14.522	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	635	ASN	0	-0.076	-0.030	16.501	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	636	VAL	0	0.089	0.054	14.528	0.007	0.007	0.000	0.000	0.000	0.000
91	A	637	ASN	0	-0.048	-0.004	15.591	0.078	0.078	0.000	0.000	0.000	0.000
92	A	638	GLY	0	-0.106	-0.041	17.472	0.014	0.014	0.000	0.000	0.000	0.000
93	A	639	PHE	0	-0.072	-0.026	19.461	0.024	0.024	0.000	0.000	0.000	0.000
94	A	640	PRO	0	0.025	-0.013	21.990	0.012	0.012	0.000	0.000	0.000	0.000
95	A	641	LYS	1	0.863	0.942	24.525	0.218	0.218	0.000	0.000	0.000	0.000
96	A	642	THR	0	-0.021	-0.009	26.473	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	643	VAL	0	-0.017	0.021	28.689	0.001	0.001	0.000	0.000	0.000	0.000
98	A	644	THR	0	-0.040	-0.020	31.356	0.007	0.007	0.000	0.000	0.000	0.000
99	A	645	VAL	0	-0.065	-0.024	33.733	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	646	LYS	1	0.836	0.931	36.232	0.115	0.115	0.000	0.000	0.000	0.000
101	A	647	PRO	0	0.029	-0.034	39.548	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	648	ALA	0	0.055	0.017	41.413	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	649	PRO	0	0.004	0.007	42.840	0.005	0.005	0.000	0.000	0.000	0.000
104	A	650	SER	0	-0.007	-0.008	45.892	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	651	ALA	0	0.012	0.018	48.634	0.003	0.003	0.000	0.000	0.000	0.000
106	A	652	GLU	-1	-0.820	-0.921	50.189	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	653	HIS	0	-0.145	-0.084	51.648	0.003	0.003	0.000	0.000	0.000	0.000
108	A	654	SER	0	0.032	0.023	50.790	0.001	0.001	0.000	0.000	0.000	0.000
109	A	655	TYR	0	-0.013	-0.011	53.489	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	656	ALA	0	0.032	0.018	56.024	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	657	GLU	-1	-0.935	-0.961	58.169	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	658	GLY	0	0.063	0.007	60.723	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	659	GLU	-1	-0.920	-0.964	63.298	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	660	GLY	0	0.041	0.027	62.878	0.001	0.001	0.000	0.000	0.000	0.000
115	A	661	LEU	0	-0.034	-0.015	59.707	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	662	VAL	0	-0.038	-0.003	64.087	0.001	0.001	0.000	0.000	0.000	0.000
117	A	663	LYS	1	0.778	0.867	67.813	0.041	0.041	0.000	0.000	0.000	0.000
118	A	664	VAL	0	0.043	0.038	65.651	0.000	0.000	0.000	0.000	0.000	0.000
119	A	665	PHE	0	-0.026	-0.008	68.946	0.001	0.001	0.000	0.000	0.000	0.000
120	A	666	ASP	-1	-0.800	-0.907	69.077	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	667	ASN	0	-0.044	-0.032	70.286	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	668	ALA	0	-0.046	-0.027	68.180	0.001	0.001	0.000	0.000	0.000	0.000
123	A	669	PRO	0	0.001	0.020	62.899	0.000	0.000	0.000	0.000	0.000	0.000
124	A	670	ALA	0	-0.017	0.001	63.123	0.001	0.001	0.000	0.000	0.000	0.000
125	A	671	GLU	-1	-0.919	-0.970	60.874	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	672	PHE	0	-0.044	-0.036	57.039	0.001	0.001	0.000	0.000	0.000	0.000
127	A	673	THR	0	-0.042	-0.009	55.458	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	674	ILE	0	-0.004	0.005	51.878	0.001	0.001	0.000	0.000	0.000	0.000
129	A	675	PHE	0	-0.009	-0.020	53.721	0.000	0.000	0.000	0.000	0.000	0.000
130	A	676	ALA	0	0.010	0.013	48.539	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	677	VAL	0	-0.025	0.002	50.653	0.001	0.001	0.000	0.000	0.000	0.000
132	A	678	ASP	-1	-0.801	-0.928	46.192	-0.081	-0.081	0.000	0.000	0.000	0.000
133	A	679	THR	0	-0.058	-0.010	44.451	0.003	0.003	0.000	0.000	0.000	0.000
134	A	680	LYS	1	0.824	0.903	44.498	0.085	0.085	0.000	0.000	0.000	0.000
135	A	681	GLY	0	-0.007	-0.006	49.437	0.003	0.003	0.000	0.000	0.000	0.000
136	A	682	VAL	0	-0.057	-0.020	49.753	0.003	0.003	0.000	0.000	0.000	0.000
137	A	683	ALA	0	0.023	0.017	51.126	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	684	ARG	1	0.731	0.810	43.512	0.091	0.091	0.000	0.000	0.000	0.000
139	A	685	THR	0	-0.040	-0.024	45.811	0.002	0.002	0.000	0.000	0.000	0.000
140	A	686	ASP	-1	-0.834	-0.853	41.987	-0.095	-0.095	0.000	0.000	0.000	0.000
141	A	687	GLY	0	0.026	0.026	44.556	0.001	0.001	0.000	0.000	0.000	0.000
142	A	688	GLY	0	-0.028	-0.028	41.060	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	689	ASP	-1	-0.825	-0.885	40.966	-0.103	-0.103	0.000	0.000	0.000	0.000
144	A	690	PRO	0	-0.043	-0.023	41.115	0.003	0.003	0.000	0.000	0.000	0.000
145	A	691	PHE	0	-0.004	-0.010	43.809	0.001	0.001	0.000	0.000	0.000	0.000
146	A	692	GLU	-1	-0.883	-0.928	46.597	-0.095	-0.095	0.000	0.000	0.000	0.000
147	A	693	VAL	0	0.004	-0.015	49.340	0.003	0.003	0.000	0.000	0.000	0.000
148	A	694	ALA	0	-0.016	0.015	52.970	0.000	0.000	0.000	0.000	0.000	0.000
149	A	695	ILE	0	0.018	0.002	54.707	0.002	0.002	0.000	0.000	0.000	0.000
150	A	696	ASN	0	-0.059	-0.027	57.908	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	697	GLY	0	0.075	0.030	60.709	0.001	0.001	0.000	0.000	0.000	0.000
152	A	698	PRO	0	-0.026	-0.011	64.267	0.000	0.000	0.000	0.000	0.000	0.000
153	A	699	ASP	-1	-0.971	-0.995	65.876	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	700	GLY	0	0.000	0.026	63.763	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	701	LEU	0	-0.049	-0.034	61.604	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	702	VAL	0	-0.027	-0.017	55.529	0.000	0.000	0.000	0.000	0.000	0.000
157	A	703	VAL	0	-0.014	-0.010	58.636	0.001	0.001	0.000	0.000	0.000	0.000
158	A	704	ASP	-1	-0.919	-0.959	54.687	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	705	ALA	0	0.005	0.014	55.049	0.002	0.002	0.000	0.000	0.000	0.000
160	A	706	LYS	1	0.839	0.921	50.657	0.068	0.068	0.000	0.000	0.000	0.000
161	A	707	VAL	0	0.049	0.018	49.823	0.002	0.002	0.000	0.000	0.000	0.000
162	A	708	THR	0	-0.088	-0.059	50.037	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	709	ASP	-1	-0.775	-0.902	45.057	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	710	ASN	0	-0.040	-0.014	48.327	0.000	0.000	0.000	0.000	0.000	0.000
165	A	711	ASN	0	0.000	-0.006	44.452	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	712	ASP	-1	-0.877	-0.966	47.672	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	713	GLY	0	0.085	0.074	48.532	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	714	THR	0	-0.106	-0.087	49.309	0.002	0.002	0.000	0.000	0.000	0.000
169	A	715	TYR	0	0.041	0.020	46.043	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	716	GLY	0	0.029	0.031	51.887	0.002	0.002	0.000	0.000	0.000	0.000
171	A	717	VAL	0	-0.032	-0.021	53.845	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	718	VAL	0	0.001	-0.001	56.151	0.003	0.003	0.000	0.000	0.000	0.000
173	A	719	TYR	0	-0.012	-0.020	57.579	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	720	ASP	-1	-0.864	-0.922	60.152	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	721	ALA	0	0.001	-0.017	63.036	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	722	PRO	0	0.003	-0.010	64.910	0.002	0.002	0.000	0.000	0.000	0.000
177	A	723	VAL	0	-0.015	0.010	67.978	0.001	0.001	0.000	0.000	0.000	0.000
178	A	724	GLU	-1	-0.861	-0.911	69.511	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	725	GLY	0	-0.029	-0.035	70.142	0.000	0.000	0.000	0.000	0.000	0.000
180	A	726	ASN	0	-0.104	-0.064	66.682	0.001	0.001	0.000	0.000	0.000	0.000
181	A	727	TYR	0	-0.016	-0.021	63.270	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	728	ASN	0	-0.071	-0.044	60.631	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	729	VAL	0	0.024	0.018	58.217	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	730	ASN	0	0.043	0.003	53.898	0.001	0.001	0.000	0.000	0.000	0.000
185	A	731	VAL	0	0.035	0.003	52.389	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	732	THR	0	-0.049	-0.037	48.913	0.001	0.001	0.000	0.000	0.000	0.000
187	A	733	LEU	0	0.022	0.011	45.155	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	734	ARG	1	0.770	0.839	39.294	0.117	0.117	0.000	0.000	0.000	0.000
189	A	735	GLY	0	0.042	0.043	44.806	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	736	ASN	0	-0.114	-0.081	46.690	0.005	0.005	0.000	0.000	0.000	0.000
191	A	737	PRO	0	-0.043	-0.020	49.809	0.000	0.000	0.000	0.000	0.000	0.000
192	A	738	ILE	0	0.049	0.040	50.770	0.001	0.001	0.000	0.000	0.000	0.000
193	A	739	LYS	1	0.857	0.944	53.433	0.062	0.062	0.000	0.000	0.000	0.000
194	A	740	ASN	0	-0.090	-0.049	56.585	0.001	0.001	0.000	0.000	0.000	0.000
195	A	741	MET	0	-0.010	0.062	55.817	0.001	0.001	0.000	0.000	0.000	0.000
196	A	742	PRO	0	-0.055	-0.044	57.281	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	743	ILE	0	0.011	-0.002	59.244	0.001	0.001	0.000	0.000	0.000	0.000
198	A	744	ASP	-1	-0.867	-0.906	62.683	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	745	VAL	0	-0.002	0.007	63.847	0.001	0.001	0.000	0.000	0.000	0.000
200	A	746	LYS	1	0.892	0.946	66.745	0.038	0.038	0.000	0.000	0.000	0.000
201	A	747	CYS	0	0.002	0.019	68.458	0.000	0.000	0.000	0.000	0.000	0.000
202	A	748	ILE	0	-0.090	-0.048	70.499	0.001	0.001	0.000	0.000	0.000	0.000
203	A	749	GLU	-1	-0.865	-0.938	73.405	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	750	GLY	0	-0.002	-0.005	74.227	0.000	0.000	0.000	0.000	0.000	0.000
205	A	751	ALA	0	-0.066	-0.024	75.259	0.000	0.000	0.000	0.000	0.000	0.000
206	A	752	ASN	0	0.051	0.025	75.198	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	753	GLY	0	0.007	-0.004	77.095	0.001	0.001	0.000	0.000	0.000	0.000
208	A	754	GLU	-1	-0.968	-0.991	74.730	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	755	ASP	-1	-0.920	-0.934	78.269	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	756	SER	0	-0.085	-0.042	80.826	0.000	0.000	0.000	0.000	0.000	0.000
211	A	757	SER	0	-0.049	-0.027	83.191	0.000	0.000	0.000	0.000	0.000	0.000
212	A	758	PHE	0	-0.036	-0.034	86.889	0.000	0.000	0.000	0.000	0.000	0.000
213	A	759	GLY	0	0.044	0.037	89.726	0.000	0.000	0.000	0.000	0.000	0.000
214	A	760	SER	0	-0.034	-0.029	92.197	0.000	0.000	0.000	0.000	0.000	0.000
215	A	761	PHE	0	-0.043	-0.016	92.810	0.000	0.000	0.000	0.000	0.000	0.000
216	A	762	THR	0	0.040	0.005	96.879	0.000	0.000	0.000	0.000	0.000	0.000
217	A	763	PHE	0	-0.041	-0.008	98.806	0.000	0.000	0.000	0.000	0.000	0.000
218	A	764	THR	0	0.048	0.011	101.353	0.000	0.000	0.000	0.000	0.000	0.000
219	A	765	VAL	0	-0.042	-0.003	104.162	0.000	0.000	0.000	0.000	0.000	0.000
220	A	766	ALA	0	0.056	0.017	107.030	0.000	0.000	0.000	0.000	0.000	0.000
221	A	767	ALA	0	-0.011	0.000	108.928	0.000	0.000	0.000	0.000	0.000	0.000
222	A	768	LYS	1	0.883	0.937	109.006	0.015	0.015	0.000	0.000	0.000	0.000
223	A	769	ASN	0	0.000	-0.012	114.442	0.000	0.000	0.000	0.000	0.000	0.000
224	A	770	LYS	1	0.942	0.946	118.045	0.012	0.012	0.000	0.000	0.000	0.000
225	A	771	LYS	1	0.793	0.880	119.993	0.013	0.013	0.000	0.000	0.000	0.000
226	A	772	GLY	0	0.015	0.028	115.996	0.000	0.000	0.000	0.000	0.000	0.000
227	A	773	GLU	-1	-0.803	-0.874	114.438	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	774	VAL	0	-0.001	-0.001	110.145	0.000	0.000	0.000	0.000	0.000	0.000
229	A	775	LYS	1	0.763	0.873	113.445	0.014	0.014	0.000	0.000	0.000	0.000
230	A	776	THR	0	0.037	0.008	113.954	0.000	0.000	0.000	0.000	0.000	0.000
231	A	777	TYR	0	0.031	0.030	115.186	0.000	0.000	0.000	0.000	0.000	0.000
232	A	778	GLY	0	0.043	0.037	115.663	0.000	0.000	0.000	0.000	0.000	0.000
233	A	779	GLY	0	-0.022	-0.024	116.284	0.000	0.000	0.000	0.000	0.000	0.000
234	A	780	ASP	-1	-0.867	-0.872	116.260	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	781	LYS	1	0.966	0.986	116.796	0.013	0.013	0.000	0.000	0.000	0.000
236	A	782	PHE	0	0.003	0.006	107.716	0.000	0.000	0.000	0.000	0.000	0.000
237	A	783	GLU	-1	-0.827	-0.895	112.202	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	784	VAL	0	0.030	0.020	105.671	0.000	0.000	0.000	0.000	0.000	0.000
239	A	785	SER	0	-0.006	-0.023	108.243	0.000	0.000	0.000	0.000	0.000	0.000
240	A	786	ILE	0	0.020	0.033	101.521	0.000	0.000	0.000	0.000	0.000	0.000
241	A	787	THR	0	-0.027	-0.013	104.043	0.000	0.000	0.000	0.000	0.000	0.000
242	A	788	GLY	0	0.002	0.001	100.780	0.000	0.000	0.000	0.000	0.000	0.000
243	A	789	PRO	0	-0.050	-0.013	97.345	0.000	0.000	0.000	0.000	0.000	0.000
244	A	790	ALA	0	-0.029	-0.033	97.793	0.000	0.000	0.000	0.000	0.000	0.000
245	A	791	GLU	-1	-0.953	-0.958	93.542	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	792	GLU	-1	-0.897	-0.949	95.105	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	793	ILE	0	-0.042	-0.035	98.286	0.000	0.000	0.000	0.000	0.000	0.000
248	A	794	THR	0	0.006	0.018	100.011	0.000	0.000	0.000	0.000	0.000	0.000
249	A	795	LEU	0	-0.060	-0.020	101.808	0.000	0.000	0.000	0.000	0.000	0.000
250	A	796	ASP	-1	-0.869	-0.943	104.391	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	797	ALA	0	-0.070	-0.021	106.257	0.000	0.000	0.000	0.000	0.000	0.000
252	A	798	ILE	0	0.039	0.025	105.584	0.000	0.000	0.000	0.000	0.000	0.000
253	A	799	ASP	-1	-0.824	-0.936	109.595	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	800	ASN	0	0.008	-0.017	106.485	0.000	0.000	0.000	0.000	0.000	0.000
255	A	801	GLN	0	-0.022	0.012	110.276	0.000	0.000	0.000	0.000	0.000	0.000
256	A	802	ASP	-1	-0.875	-0.944	109.391	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	803	GLY	0	-0.035	-0.005	112.126	0.000	0.000	0.000	0.000	0.000	0.000
258	A	804	THR	0	-0.112	-0.071	107.439	0.000	0.000	0.000	0.000	0.000	0.000
259	A	805	TYR	0	-0.017	-0.036	109.050	0.000	0.000	0.000	0.000	0.000	0.000
260	A	806	THR	0	0.023	0.001	103.481	0.000	0.000	0.000	0.000	0.000	0.000
261	A	807	ALA	0	-0.008	-0.002	103.934	0.000	0.000	0.000	0.000	0.000	0.000
262	A	808	ALA	0	0.027	0.015	101.277	0.000	0.000	0.000	0.000	0.000	0.000
263	A	809	TYR	0	0.004	-0.029	98.481	0.000	0.000	0.000	0.000	0.000	0.000
264	A	810	SER	0	0.034	0.025	96.193	0.000	0.000	0.000	0.000	0.000	0.000
265	A	811	LEU	0	-0.061	-0.035	96.511	0.000	0.000	0.000	0.000	0.000	0.000
266	A	812	VAL	0	0.097	0.059	92.038	0.000	0.000	0.000	0.000	0.000	0.000
267	A	813	GLY	0	0.031	0.001	93.696	0.000	0.000	0.000	0.000	0.000	0.000
268	A	814	ASN	0	-0.011	0.002	89.764	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	815	GLY	0	0.018	-0.009	92.761	0.001	0.001	0.000	0.000	0.000	0.000
270	A	816	ARG	1	0.910	0.955	93.825	0.018	0.018	0.000	0.000	0.000	0.000
271	A	817	PHE	0	0.023	0.012	95.213	0.000	0.000	0.000	0.000	0.000	0.000
272	A	818	SER	0	-0.029	-0.018	99.141	0.000	0.000	0.000	0.000	0.000	0.000
273	A	819	THR	0	0.056	0.033	101.610	0.000	0.000	0.000	0.000	0.000	0.000
274	A	820	GLY	0	-0.046	-0.017	104.221	0.000	0.000	0.000	0.000	0.000	0.000
275	A	821	VAL	0	0.020	0.006	105.986	0.000	0.000	0.000	0.000	0.000	0.000
276	A	822	LYS	1	0.826	0.901	109.122	0.014	0.014	0.000	0.000	0.000	0.000
277	A	823	LEU	0	0.049	0.032	111.649	0.000	0.000	0.000	0.000	0.000	0.000
278	A	824	ASN	0	-0.080	-0.063	114.707	0.000	0.000	0.000	0.000	0.000	0.000
279	A	825	GLY	0	-0.026	-0.015	117.358	0.000	0.000	0.000	0.000	0.000	0.000
280	A	826	LYS	1	0.935	0.972	116.191	0.013	0.013	0.000	0.000	0.000	0.000
281	A	827	HIS	0	0.038	0.031	110.840	0.000	0.000	0.000	0.000	0.000	0.000
282	A	828	ILE	0	0.026	0.022	106.702	0.000	0.000	0.000	0.000	0.000	0.000
283	A	829	GLU	-1	-0.878	-0.961	107.881	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	830	GLY	0	0.014	0.027	105.209	0.000	0.000	0.000	0.000	0.000	0.000
285	A	831	SER	0	-0.014	0.014	105.041	0.000	0.000	0.000	0.000	0.000	0.000
286	A	832	PRO	0	-0.024	-0.055	105.155	0.000	0.000	0.000	0.000	0.000	0.000
287	A	833	PHE	0	0.010	0.032	99.187	0.000	0.000	0.000	0.000	0.000	0.000
288	A	834	LYS	1	0.915	0.947	97.648	0.017	0.017	0.000	0.000	0.000	0.000
289	A	835	GLN	0	0.052	0.029	95.154	0.000	0.000	0.000	0.000	0.000	0.000
290	A	836	VAL	0	-0.048	-0.047	91.610	0.000	0.000	0.000	0.000	0.000	0.000
291	A	837	LEU	0	0.066	0.056	89.681	0.000	0.000	0.000	0.000	0.000	0.000
292	A	838	GLY	0	0.089	0.061	88.545	0.000	0.000	0.000	0.000	0.000	0.000
293	A	839	ASN	0	0.003	-0.028	85.591	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	840	PRO	0	-0.038	-0.027	89.358	0.000	0.000	0.000	0.000	0.000	0.000
295	A	841	GLY	0	-0.016	0.006	89.030	0.000	0.000	0.000	0.000	0.000	0.000
296	A	842	LYS	1	0.972	0.985	84.229	0.025	0.025	0.000	0.000	0.000	0.000
297	A	843	LYS	1	0.830	0.910	88.893	0.019	0.019	0.000	0.000	0.000	0.000
298	A	844	ASN	0	0.108	0.060	92.453	0.000	0.000	0.000	0.000	0.000	0.000
299	A	845	PRO	0	0.018	0.023	94.531	0.000	0.000	0.000	0.000	0.000	0.000
300	A	846	GLU	-1	-0.908	-0.929	97.355	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	847	VAL	0	-0.044	-0.031	97.379	0.000	0.000	0.000	0.000	0.000	0.000
302	A	848	LYS	1	0.958	0.974	100.340	0.016	0.016	0.000	0.000	0.000	0.000
303	A	849	SER	0	-0.004	-0.026	102.128	0.000	0.000	0.000	0.000	0.000	0.000
304	A	850	PHE	0	-0.041	-0.001	102.072	0.001	0.001	0.000	0.000	0.000	0.000
305	A	851	THR	0	0.027	-0.010	105.347	0.000	0.000	0.000	0.000	0.000	0.000
306	A	852	THR	0	-0.003	0.015	105.520	0.000	0.000	0.000	0.000	0.000	0.000
307	A	853	THR	0	-0.001	-0.013	107.618	0.000	0.000	0.000	0.000	0.000	0.000
308	A	854	ARG	1	0.913	0.977	107.314	0.017	0.017	0.000	0.000	0.000	0.000
309	A	855	THR	0	-0.043	-0.045	110.926	0.000	0.000	0.000	0.000	0.000	0.000
310	A	856	ALA	0	0.046	0.039	112.673	0.000	0.000	0.000	0.000	0.000	0.000
311	A	857	ASN	0	-0.006	-0.005	114.671	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:547:PRO)