FMO DATABASE

FMODB ID: K2G23

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3090133.343038
FMO2-HF: Nuclear repulsion	2976003.614552
FMO2-HF: Total energy	-114129.728487
FMO2-MP2: Total energy	-114466.437856

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.
-9.853	-6.541	8.305	-4.626	-6.992	-0.014

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 : -0.039 / q_NPA : -0.037

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	0.046	0.011	3.736	-3.044	-0.285	-0.014	-1.312	-1.433	0.004
4	A	550	ASP	-1	-0.755	-0.870	6.316	0.301	0.301	0.000	0.000	0.000	0.000
5	A	551	PRO	0	0.049	0.030	8.338	-0.039	-0.039	0.000	0.000	0.000	0.000
6	A	552	GLU	-1	-0.939	-0.992	11.491	-0.179	-0.179	0.000	0.000	0.000	0.000
7	A	553	LYS	1	0.668	0.821	9.777	0.217	0.217	0.000	0.000	0.000	0.000
8	A	554	SER	0	-0.066	-0.042	10.061	-0.103	-0.103	0.000	0.000	0.000	0.000
9	A	555	TYR	0	0.008	0.017	12.047	0.043	0.043	0.000	0.000	0.000	0.000
10	A	556	ALA	0	0.032	0.006	14.975	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	557	GLU	-1	-0.994	-1.002	17.775	-0.282	-0.282	0.000	0.000	0.000	0.000
12	A	558	GLY	0	0.121	0.067	20.866	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	559	PRO	0	-0.028	-0.026	23.792	0.016	0.016	0.000	0.000	0.000	0.000
14	A	560	GLY	0	0.019	0.017	26.856	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	561	LEU	0	-0.040	-0.019	22.384	0.002	0.002	0.000	0.000	0.000	0.000
16	A	562	ASP	-1	-0.928	-0.969	26.706	-0.191	-0.191	0.000	0.000	0.000	0.000
17	A	563	GLY	0	-0.052	-0.038	29.481	0.014	0.014	0.000	0.000	0.000	0.000
18	A	564	GLY	0	0.047	0.015	31.610	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	565	GLU	-1	-0.776	-0.882	34.097	-0.109	-0.109	0.000	0.000	0.000	0.000
20	A	566	CYS	0	-0.163	0.039	36.386	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	567	PHE	0	0.003	-0.001	37.767	0.003	0.003	0.000	0.000	0.000	0.000
22	A	568	GLN	0	-0.036	0.015	35.030	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	569	PRO	0	0.005	0.011	30.387	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	570	SER	0	-0.020	-0.030	29.051	0.006	0.006	0.000	0.000	0.000	0.000
25	A	571	LYS	1	0.905	0.960	25.155	0.217	0.217	0.000	0.000	0.000	0.000
26	A	572	PHE	0	-0.052	-0.019	20.109	0.010	0.010	0.000	0.000	0.000	0.000
27	A	573	LYS	1	0.887	0.929	17.080	0.434	0.434	0.000	0.000	0.000	0.000
28	A	574	ILE	0	-0.006	-0.007	13.410	0.031	0.031	0.000	0.000	0.000	0.000
29	A	575	HIS	0	-0.004	-0.006	12.831	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	576	ALA	0	0.040	0.018	8.399	0.051	0.051	0.000	0.000	0.000	0.000
31	A	577	VAL	0	-0.033	0.028	7.272	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	578	ASP	-1	-0.712	-0.852	3.450	-5.242	-3.620	0.113	-0.900	-0.835	-0.007
33	A	579	PRO	0	-0.154	-0.092	4.987	0.438	0.438	0.000	0.000	0.000	0.000
34	A	580	ASP	-1	-0.877	-0.975	6.877	-0.472	-0.472	0.000	0.000	0.000	0.000
35	A	581	GLY	0	-0.029	-0.011	6.205	-0.329	-0.329	0.000	0.000	0.000	0.000
36	A	582	VAL	0	0.023	0.028	5.459	0.265	0.265	0.000	0.000	0.000	0.000
37	A	583	HIS	0	0.065	0.062	4.131	-0.841	-0.599	-0.001	-0.044	-0.198	0.000
38	A	584	ARG	1	0.734	0.847	2.066	3.345	1.592	8.190	-2.457	-3.980	-0.011
39	A	585	THR	0	-0.087	-0.058	3.499	0.401	0.843	0.017	0.087	-0.546	0.000
40	A	586	ASP	-1	-0.940	-0.976	5.656	-1.406	-1.406	0.000	0.000	0.000	0.000
41	A	587	GLY	0	0.013	0.007	8.263	0.288	0.288	0.000	0.000	0.000	0.000
42	A	588	GLY	0	-0.002	-0.014	8.325	0.174	0.174	0.000	0.000	0.000	0.000
43	A	589	ASP	-1	-0.933	-0.966	9.247	-0.586	-0.586	0.000	0.000	0.000	0.000
44	A	590	GLY	0	0.080	0.053	11.494	0.110	0.110	0.000	0.000	0.000	0.000
45	A	591	PHE	0	-0.032	-0.024	10.671	0.108	0.108	0.000	0.000	0.000	0.000
46	A	592	VAL	0	0.007	0.009	15.329	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	-0.036	-0.012	22.051	0.012	0.012	0.000	0.000	0.000	0.000
49	A	595	ILE	0	0.014	-0.001	25.649	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	596	GLU	-1	-0.901	-0.945	28.650	-0.139	-0.139	0.000	0.000	0.000	0.000
51	A	597	GLY	0	0.074	0.015	31.936	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	598	PRO	0	-0.082	-0.019	34.898	0.004	0.004	0.000	0.000	0.000	0.000
53	A	599	ALA	0	-0.071	-0.036	36.659	0.003	0.003	0.000	0.000	0.000	0.000
54	A	600	PRO	0	-0.007	0.002	34.704	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	601	VAL	0	-0.005	-0.027	30.079	0.003	0.003	0.000	0.000	0.000	0.000
56	A	602	ASP	-1	-0.929	-0.948	29.266	-0.171	-0.171	0.000	0.000	0.000	0.000
57	A	603	PRO	0	-0.056	-0.016	25.083	0.003	0.003	0.000	0.000	0.000	0.000
58	A	604	VAL	0	-0.031	-0.022	23.991	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	605	MET	0	-0.031	-0.013	15.793	0.018	0.018	0.000	0.000	0.000	0.000
60	A	606	VAL	0	-0.011	0.011	19.901	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	607	ASP	-1	-0.758	-0.884	16.020	-0.640	-0.640	0.000	0.000	0.000	0.000
62	A	608	ASN	0	-0.012	0.003	12.902	0.020	0.020	0.000	0.000	0.000	0.000
63	A	609	GLY	0	-0.029	-0.016	13.525	0.105	0.105	0.000	0.000	0.000	0.000
64	A	610	ASP	-1	-0.928	-0.962	11.159	-0.858	-0.858	0.000	0.000	0.000	0.000
65	A	611	GLY	0	0.010	0.009	9.100	0.004	0.004	0.000	0.000	0.000	0.000
66	A	612	THR	0	-0.138	-0.072	9.978	0.054	0.054	0.000	0.000	0.000	0.000
67	A	613	TYR	0	0.031	-0.034	10.649	-0.130	-0.130	0.000	0.000	0.000	0.000
68	A	614	ASP	-1	-0.934	-0.935	16.090	-0.398	-0.398	0.000	0.000	0.000	0.000
69	A	615	VAL	0	0.005	-0.005	19.878	0.017	0.017	0.000	0.000	0.000	0.000
70	A	616	GLU	-1	-0.954	-0.990	22.123	-0.215	-0.215	0.000	0.000	0.000	0.000
71	A	617	PHE	0	0.027	0.010	25.881	0.003	0.003	0.000	0.000	0.000	0.000
72	A	618	GLU	-1	-0.916	-0.973	28.813	-0.151	-0.151	0.000	0.000	0.000	0.000
73	A	619	PRO	0	-0.038	0.007	32.177	0.006	0.006	0.000	0.000	0.000	0.000
74	A	620	LYS	1	0.955	0.966	34.489	0.136	0.136	0.000	0.000	0.000	0.000
75	A	621	GLU	-1	-0.878	-0.999	37.980	-0.089	-0.089	0.000	0.000	0.000	0.000
76	A	622	ALA	0	0.023	-0.007	37.925	0.006	0.006	0.000	0.000	0.000	0.000
77	A	623	GLY	0	0.069	0.040	38.024	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	624	ASP	-1	-0.907	-0.958	35.214	-0.112	-0.112	0.000	0.000	0.000	0.000
79	A	625	TYR	0	-0.016	-0.017	31.212	0.005	0.005	0.000	0.000	0.000	0.000
80	A	626	VAL	0	-0.047	-0.016	28.107	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	627	ILE	0	0.020	0.009	23.835	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	628	ASN	0	-0.045	-0.028	23.301	0.006	0.006	0.000	0.000	0.000	0.000
83	A	629	LEU	0	0.027	0.027	16.774	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	630	THR	0	-0.020	-0.015	17.683	0.022	0.022	0.000	0.000	0.000	0.000
85	A	631	LEU	0	-0.021	0.008	10.103	-0.060	-0.060	0.000	0.000	0.000	0.000
86	A	632	ASP	-1	-0.935	-0.970	10.752	-0.633	-0.633	0.000	0.000	0.000	0.000
87	A	633	GLY	0	-0.101	-0.044	14.325	0.082	0.082	0.000	0.000	0.000	0.000
88	A	634	ASP	-1	-0.913	-0.955	14.323	-0.073	-0.073	0.000	0.000	0.000	0.000
89	A	635	ASN	0	-0.071	-0.042	16.494	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	636	VAL	0	0.116	0.068	14.131	0.003	0.003	0.000	0.000	0.000	0.000
91	A	637	ASN	0	-0.039	0.001	15.550	0.082	0.082	0.000	0.000	0.000	0.000
92	A	638	GLY	0	-0.111	-0.049	17.452	0.018	0.018	0.000	0.000	0.000	0.000
93	A	639	PHE	0	-0.077	-0.020	19.670	0.025	0.025	0.000	0.000	0.000	0.000
94	A	640	PRO	0	0.023	-0.022	21.963	0.010	0.010	0.000	0.000	0.000	0.000
95	A	641	LYS	1	0.939	0.982	23.999	0.218	0.218	0.000	0.000	0.000	0.000
96	A	642	THR	0	-0.015	-0.008	26.383	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	643	VAL	0	-0.012	0.032	28.544	0.003	0.003	0.000	0.000	0.000	0.000
98	A	644	THR	0	-0.059	-0.025	31.120	0.006	0.006	0.000	0.000	0.000	0.000
99	A	645	VAL	0	-0.056	-0.018	33.524	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	646	LYS	1	0.915	0.984	36.013	0.112	0.112	0.000	0.000	0.000	0.000
101	A	647	PRO	0	0.018	-0.064	39.330	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	648	ALA	0	0.051	0.008	41.162	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	649	PRO	0	0.016	0.013	42.610	0.005	0.005	0.000	0.000	0.000	0.000
104	A	650	SER	0	-0.046	-0.019	45.708	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	651	ALA	0	0.015	0.002	48.436	0.003	0.003	0.000	0.000	0.000	0.000
106	A	652	GLU	-1	-0.897	-0.951	50.017	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	653	HIS	0	-0.134	-0.074	51.427	0.002	0.002	0.000	0.000	0.000	0.000
108	A	654	SER	0	0.039	0.033	50.609	0.001	0.001	0.000	0.000	0.000	0.000
109	A	655	TYR	0	-0.019	-0.026	53.296	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	656	ALA	0	0.034	0.020	55.825	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	657	GLU	-1	-0.927	-0.959	57.971	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	658	GLY	0	0.058	0.008	60.515	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	659	GLU	-1	-0.929	-0.969	63.092	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	660	GLY	0	0.046	0.031	62.683	0.001	0.001	0.000	0.000	0.000	0.000
115	A	661	LEU	0	-0.041	-0.028	59.436	0.000	0.000	0.000	0.000	0.000	0.000
116	A	662	VAL	0	-0.049	-0.011	63.898	0.001	0.001	0.000	0.000	0.000	0.000
117	A	663	LYS	1	0.815	0.898	67.622	0.037	0.037	0.000	0.000	0.000	0.000
118	A	664	VAL	0	0.033	0.033	65.422	0.000	0.000	0.000	0.000	0.000	0.000
119	A	665	PHE	0	-0.020	-0.009	68.756	0.001	0.001	0.000	0.000	0.000	0.000
120	A	666	ASP	-1	-0.812	-0.913	68.888	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	667	ASN	0	-0.049	-0.033	70.063	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	668	ALA	0	-0.053	-0.034	67.967	0.001	0.001	0.000	0.000	0.000	0.000
123	A	669	PRO	0	-0.003	0.021	62.708	0.000	0.000	0.000	0.000	0.000	0.000
124	A	670	ALA	0	-0.013	0.001	62.899	0.001	0.001	0.000	0.000	0.000	0.000
125	A	671	GLU	-1	-0.898	-0.964	60.276	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	672	PHE	0	-0.073	-0.047	56.486	0.001	0.001	0.000	0.000	0.000	0.000
127	A	673	THR	0	-0.035	-0.006	55.225	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	674	ILE	0	-0.005	0.002	51.884	0.001	0.001	0.000	0.000	0.000	0.000
129	A	675	PHE	0	-0.029	-0.022	53.510	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	676	ALA	0	0.011	0.018	48.334	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	677	VAL	0	-0.019	-0.003	50.446	0.001	0.001	0.000	0.000	0.000	0.000
132	A	678	ASP	-1	-0.851	-0.942	45.974	-0.079	-0.079	0.000	0.000	0.000	0.000
133	A	679	THR	0	-0.027	-0.005	44.357	0.003	0.003	0.000	0.000	0.000	0.000
134	A	680	LYS	1	0.914	0.948	45.162	0.082	0.082	0.000	0.000	0.000	0.000
135	A	681	GLY	0	-0.005	0.002	49.245	0.003	0.003	0.000	0.000	0.000	0.000
136	A	682	VAL	0	-0.057	-0.018	49.527	0.003	0.003	0.000	0.000	0.000	0.000
137	A	683	ALA	0	0.035	0.024	50.916	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	684	ARG	1	0.752	0.856	43.128	0.086	0.086	0.000	0.000	0.000	0.000
139	A	685	THR	0	-0.006	-0.014	45.577	0.002	0.002	0.000	0.000	0.000	0.000
140	A	686	ASP	-1	-0.900	-0.906	41.820	-0.088	-0.088	0.000	0.000	0.000	0.000
141	A	687	GLY	0	0.020	0.020	44.327	0.001	0.001	0.000	0.000	0.000	0.000
142	A	688	GLY	0	-0.038	-0.024	40.843	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	689	ASP	-1	-0.841	-0.910	40.759	-0.098	-0.098	0.000	0.000	0.000	0.000
144	A	690	PRO	0	-0.043	-0.019	41.092	0.003	0.003	0.000	0.000	0.000	0.000
145	A	691	PHE	0	-0.018	-0.009	43.619	0.000	0.000	0.000	0.000	0.000	0.000
146	A	692	GLU	-1	-0.970	-0.985	46.070	-0.089	-0.089	0.000	0.000	0.000	0.000
147	A	693	VAL	0	-0.004	-0.019	49.163	0.002	0.002	0.000	0.000	0.000	0.000
148	A	694	ALA	0	-0.032	0.006	52.795	0.000	0.000	0.000	0.000	0.000	0.000
149	A	695	ILE	0	0.024	0.007	54.545	0.002	0.002	0.000	0.000	0.000	0.000
150	A	696	ASN	0	-0.038	-0.024	56.900	0.000	0.000	0.000	0.000	0.000	0.000
151	A	697	GLY	0	0.072	0.032	60.556	0.001	0.001	0.000	0.000	0.000	0.000
152	A	698	PRO	0	-0.023	-0.004	64.111	0.000	0.000	0.000	0.000	0.000	0.000
153	A	699	ASP	-1	-0.990	-1.012	65.728	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	700	GLY	0	0.009	0.038	63.628	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	701	LEU	0	-0.048	-0.033	61.473	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	702	VAL	0	-0.042	-0.025	55.432	0.000	0.000	0.000	0.000	0.000	0.000
157	A	703	VAL	0	-0.015	-0.009	58.494	0.001	0.001	0.000	0.000	0.000	0.000
158	A	704	ASP	-1	-0.900	-0.957	54.460	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	705	ALA	0	-0.004	0.011	54.677	0.002	0.002	0.000	0.000	0.000	0.000
160	A	706	LYS	1	0.908	0.951	51.172	0.059	0.059	0.000	0.000	0.000	0.000
161	A	707	VAL	0	0.030	0.010	49.639	0.002	0.002	0.000	0.000	0.000	0.000
162	A	708	THR	0	-0.096	-0.053	49.831	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	709	ASP	-1	-0.776	-0.897	44.952	-0.080	-0.080	0.000	0.000	0.000	0.000
164	A	710	ASN	0	-0.034	-0.011	48.107	0.001	0.001	0.000	0.000	0.000	0.000
165	A	711	ASN	0	-0.071	-0.053	44.288	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	712	ASP	-1	-0.928	-1.032	47.437	-0.060	-0.060	0.000	0.000	0.000	0.000
167	A	713	GLY	0	0.093	0.088	48.311	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	714	THR	0	-0.068	-0.041	49.086	0.002	0.002	0.000	0.000	0.000	0.000
169	A	715	TYR	0	0.045	0.014	45.990	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	716	GLY	0	0.034	0.036	51.673	0.002	0.002	0.000	0.000	0.000	0.000
171	A	717	VAL	0	-0.030	-0.017	53.637	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	718	VAL	0	-0.004	-0.007	55.948	0.002	0.002	0.000	0.000	0.000	0.000
173	A	719	TYR	0	-0.021	-0.025	57.385	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	720	ASP	-1	-0.867	-0.922	59.962	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	721	ALA	0	0.004	-0.015	62.858	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	722	PRO	0	-0.003	-0.010	64.679	0.001	0.001	0.000	0.000	0.000	0.000
177	A	723	VAL	0	-0.002	0.023	67.803	0.001	0.001	0.000	0.000	0.000	0.000
178	A	724	GLU	-1	-0.885	-0.927	69.342	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	725	GLY	0	-0.028	-0.043	70.123	0.000	0.000	0.000	0.000	0.000	0.000
180	A	726	ASN	0	-0.114	-0.071	66.720	0.001	0.001	0.000	0.000	0.000	0.000
181	A	727	TYR	0	-0.016	-0.020	63.109	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	728	ASN	0	-0.060	-0.028	60.745	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	729	VAL	0	0.028	0.023	57.913	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	730	ASN	0	0.064	0.008	53.988	0.000	0.000	0.000	0.000	0.000	0.000
185	A	731	VAL	0	0.033	0.008	52.253	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	732	THR	0	0.010	0.006	49.169	0.001	0.001	0.000	0.000	0.000	0.000
187	A	733	LEU	0	0.014	0.008	45.258	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	734	ARG	1	0.789	0.848	38.664	0.113	0.113	0.000	0.000	0.000	0.000
189	A	735	GLY	0	0.035	0.040	44.645	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	736	ASN	0	-0.052	-0.044	47.053	0.003	0.003	0.000	0.000	0.000	0.000
191	A	737	PRO	0	-0.077	-0.038	49.657	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	738	ILE	0	0.070	0.049	50.586	0.000	0.000	0.000	0.000	0.000	0.000
193	A	739	LYS	1	0.905	0.963	53.261	0.060	0.060	0.000	0.000	0.000	0.000
194	A	740	ASN	0	-0.090	-0.060	56.408	0.001	0.001	0.000	0.000	0.000	0.000
195	A	741	MET	0	-0.003	0.071	55.650	0.002	0.002	0.000	0.000	0.000	0.000
196	A	742	PRO	0	-0.047	-0.038	57.122	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	743	ILE	0	0.011	-0.003	59.083	0.001	0.001	0.000	0.000	0.000	0.000
198	A	744	ASP	-1	-0.866	-0.920	62.517	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	745	VAL	0	0.008	0.013	63.779	0.001	0.001	0.000	0.000	0.000	0.000
200	A	746	LYS	1	0.901	0.948	66.570	0.035	0.035	0.000	0.000	0.000	0.000
201	A	747	CYS	0	0.029	0.031	68.414	0.000	0.000	0.000	0.000	0.000	0.000
202	A	748	ILE	0	-0.112	-0.059	70.320	0.001	0.001	0.000	0.000	0.000	0.000
203	A	749	GLU	-1	-0.820	-0.923	73.222	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	750	GLY	0	-0.036	-0.012	74.030	0.000	0.000	0.000	0.000	0.000	0.000
205	A	751	ALA	0	-0.060	-0.019	75.068	0.000	0.000	0.000	0.000	0.000	0.000
206	A	752	ASN	0	0.041	0.016	75.882	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	753	GLY	0	-0.003	-0.016	76.891	0.001	0.001	0.000	0.000	0.000	0.000
208	A	754	GLU	-1	-0.965	-0.992	74.637	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	755	ASP	-1	-0.905	-0.923	78.515	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	756	SER	0	-0.087	-0.039	80.736	0.000	0.000	0.000	0.000	0.000	0.000
211	A	757	SER	0	-0.043	-0.023	82.986	0.000	0.000	0.000	0.000	0.000	0.000
212	A	758	PHE	0	-0.038	-0.028	86.684	0.000	0.000	0.000	0.000	0.000	0.000
213	A	759	GLY	0	0.038	0.031	89.517	0.000	0.000	0.000	0.000	0.000	0.000
214	A	760	SER	0	-0.036	-0.028	91.994	0.000	0.000	0.000	0.000	0.000	0.000
215	A	761	PHE	0	-0.025	-0.005	92.474	0.000	0.000	0.000	0.000	0.000	0.000
216	A	762	THR	0	-0.009	-0.015	96.667	0.000	0.000	0.000	0.000	0.000	0.000
217	A	763	PHE	0	-0.010	0.001	98.589	0.000	0.000	0.000	0.000	0.000	0.000
218	A	764	THR	0	0.042	0.012	101.134	0.000	0.000	0.000	0.000	0.000	0.000
219	A	765	VAL	0	-0.036	-0.004	103.943	0.000	0.000	0.000	0.000	0.000	0.000
220	A	766	ALA	0	0.058	0.020	106.807	0.000	0.000	0.000	0.000	0.000	0.000
221	A	767	ALA	0	-0.012	-0.003	108.704	0.000	0.000	0.000	0.000	0.000	0.000
222	A	768	LYS	1	0.985	0.996	108.980	0.014	0.014	0.000	0.000	0.000	0.000
223	A	769	ASN	0	0.033	0.013	114.214	0.000	0.000	0.000	0.000	0.000	0.000
224	A	770	LYS	1	0.943	0.944	117.814	0.011	0.011	0.000	0.000	0.000	0.000
225	A	771	LYS	1	0.929	0.965	119.320	0.012	0.012	0.000	0.000	0.000	0.000
226	A	772	GLY	0	0.021	0.034	115.764	0.000	0.000	0.000	0.000	0.000	0.000
227	A	773	GLU	-1	-0.958	-0.974	114.206	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	774	VAL	0	-0.027	-0.014	109.861	0.000	0.000	0.000	0.000	0.000	0.000
229	A	775	LYS	1	0.782	0.889	113.220	0.013	0.013	0.000	0.000	0.000	0.000
230	A	776	THR	0	0.039	0.005	113.734	0.000	0.000	0.000	0.000	0.000	0.000
231	A	777	TYR	0	-0.013	0.014	114.973	0.000	0.000	0.000	0.000	0.000	0.000
232	A	778	GLY	0	0.039	0.021	115.445	0.000	0.000	0.000	0.000	0.000	0.000
233	A	779	GLY	0	-0.005	-0.018	116.070	0.000	0.000	0.000	0.000	0.000	0.000
234	A	780	ASP	-1	-0.877	-0.893	116.111	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	781	LYS	1	0.975	0.993	116.581	0.012	0.012	0.000	0.000	0.000	0.000
236	A	782	PHE	0	-0.002	0.003	107.653	0.000	0.000	0.000	0.000	0.000	0.000
237	A	783	GLU	-1	-0.960	-0.978	111.905	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	784	VAL	0	0.024	0.018	105.426	0.000	0.000	0.000	0.000	0.000	0.000
239	A	785	SER	0	0.047	0.003	108.024	0.000	0.000	0.000	0.000	0.000	0.000
240	A	786	ILE	0	-0.010	0.022	101.337	0.000	0.000	0.000	0.000	0.000	0.000
241	A	787	THR	0	-0.040	-0.028	103.857	0.000	0.000	0.000	0.000	0.000	0.000
242	A	788	GLY	0	0.002	-0.007	100.617	0.000	0.000	0.000	0.000	0.000	0.000
243	A	789	PRO	0	-0.035	-0.023	97.510	0.000	0.000	0.000	0.000	0.000	0.000
244	A	790	ALA	0	-0.008	-0.021	97.593	0.000	0.000	0.000	0.000	0.000	0.000
245	A	791	GLU	-1	-0.931	-0.943	93.471	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	792	GLU	-1	-0.896	-0.947	95.196	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	793	ILE	0	-0.044	-0.035	98.081	0.000	0.000	0.000	0.000	0.000	0.000
248	A	794	THR	0	0.038	0.035	100.295	0.000	0.000	0.000	0.000	0.000	0.000
249	A	795	LEU	0	-0.090	-0.028	101.603	0.000	0.000	0.000	0.000	0.000	0.000
250	A	796	ASP	-1	-0.852	-0.924	104.185	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	797	ALA	0	-0.081	-0.033	106.048	0.000	0.000	0.000	0.000	0.000	0.000
252	A	798	ILE	0	0.024	0.015	105.424	0.000	0.000	0.000	0.000	0.000	0.000
253	A	799	ASP	-1	-0.821	-0.932	109.387	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	800	ASN	0	-0.004	-0.024	106.269	0.000	0.000	0.000	0.000	0.000	0.000
255	A	801	GLN	0	-0.012	0.014	110.068	0.000	0.000	0.000	0.000	0.000	0.000
256	A	802	ASP	-1	-0.903	-0.963	109.144	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	803	GLY	0	-0.027	0.000	111.912	0.000	0.000	0.000	0.000	0.000	0.000
258	A	804	THR	0	-0.104	-0.062	107.230	0.000	0.000	0.000	0.000	0.000	0.000
259	A	805	TYR	0	-0.009	-0.026	108.804	0.000	0.000	0.000	0.000	0.000	0.000
260	A	806	THR	0	0.035	0.013	103.298	0.000	0.000	0.000	0.000	0.000	0.000
261	A	807	ALA	0	-0.005	0.000	103.675	0.000	0.000	0.000	0.000	0.000	0.000
262	A	808	ALA	0	0.029	0.016	101.081	0.000	0.000	0.000	0.000	0.000	0.000
263	A	809	TYR	0	-0.012	-0.040	98.451	0.000	0.000	0.000	0.000	0.000	0.000
264	A	810	SER	0	0.027	0.010	96.107	0.000	0.000	0.000	0.000	0.000	0.000
265	A	811	LEU	0	-0.059	-0.035	96.286	0.000	0.000	0.000	0.000	0.000	0.000
266	A	812	VAL	0	0.089	0.053	92.205	0.000	0.000	0.000	0.000	0.000	0.000
267	A	813	GLY	0	0.036	0.004	93.473	0.000	0.000	0.000	0.000	0.000	0.000
268	A	814	ASN	0	0.012	0.018	89.684	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	815	GLY	0	0.002	-0.026	92.607	0.001	0.001	0.000	0.000	0.000	0.000
270	A	816	ARG	1	0.902	0.954	93.909	0.016	0.016	0.000	0.000	0.000	0.000
271	A	817	PHE	0	0.013	0.018	95.529	0.000	0.000	0.000	0.000	0.000	0.000
272	A	818	SER	0	-0.009	-0.013	98.987	0.000	0.000	0.000	0.000	0.000	0.000
273	A	819	THR	0	0.045	0.028	101.785	0.000	0.000	0.000	0.000	0.000	0.000
274	A	820	GLY	0	-0.043	-0.013	104.013	0.000	0.000	0.000	0.000	0.000	0.000
275	A	821	VAL	0	0.038	0.004	105.764	0.000	0.000	0.000	0.000	0.000	0.000
276	A	822	LYS	1	0.925	0.969	108.898	0.013	0.013	0.000	0.000	0.000	0.000
277	A	823	LEU	0	0.056	0.033	111.861	0.000	0.000	0.000	0.000	0.000	0.000
278	A	824	ASN	0	-0.080	-0.056	114.483	0.000	0.000	0.000	0.000	0.000	0.000
279	A	825	GLY	0	-0.021	-0.009	117.151	0.000	0.000	0.000	0.000	0.000	0.000
280	A	826	LYS	1	0.935	0.973	115.978	0.012	0.012	0.000	0.000	0.000	0.000
281	A	827	HIS	0	0.041	0.021	110.371	0.000	0.000	0.000	0.000	0.000	0.000
282	A	828	ILE	0	0.004	0.011	106.503	0.000	0.000	0.000	0.000	0.000	0.000
283	A	829	GLU	-1	-0.961	-1.004	107.635	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	830	GLY	0	0.007	0.024	105.039	0.000	0.000	0.000	0.000	0.000	0.000
285	A	831	SER	0	-0.014	0.025	104.863	0.000	0.000	0.000	0.000	0.000	0.000
286	A	832	PRO	0	-0.023	-0.055	104.896	0.000	0.000	0.000	0.000	0.000	0.000
287	A	833	PHE	0	0.002	0.028	98.718	0.000	0.000	0.000	0.000	0.000	0.000
288	A	834	LYS	1	0.921	0.953	97.048	0.015	0.015	0.000	0.000	0.000	0.000
289	A	835	GLN	0	0.059	0.031	94.938	0.000	0.000	0.000	0.000	0.000	0.000
290	A	836	VAL	0	-0.060	-0.062	91.798	0.000	0.000	0.000	0.000	0.000	0.000
291	A	837	LEU	0	0.084	0.067	89.224	0.000	0.000	0.000	0.000	0.000	0.000
292	A	838	GLY	0	0.080	0.062	88.359	0.000	0.000	0.000	0.000	0.000	0.000
293	A	839	ASN	0	-0.007	-0.039	85.885	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	840	PRO	0	-0.059	-0.033	89.254	0.000	0.000	0.000	0.000	0.000	0.000
295	A	841	GLY	0	-0.002	0.014	88.999	0.000	0.000	0.000	0.000	0.000	0.000
296	A	842	LYS	1	1.020	1.007	83.383	0.022	0.022	0.000	0.000	0.000	0.000
297	A	843	LYS	1	0.781	0.912	88.808	0.017	0.017	0.000	0.000	0.000	0.000
298	A	844	ASN	0	0.121	0.062	92.343	0.000	0.000	0.000	0.000	0.000	0.000
299	A	845	PRO	0	0.016	0.016	94.554	0.000	0.000	0.000	0.000	0.000	0.000
300	A	846	GLU	-1	-0.942	-0.948	97.283	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	847	VAL	0	-0.038	-0.031	97.099	0.000	0.000	0.000	0.000	0.000	0.000
302	A	848	LYS	1	0.963	0.978	100.201	0.014	0.014	0.000	0.000	0.000	0.000
303	A	849	SER	0	-0.028	-0.042	101.981	0.000	0.000	0.000	0.000	0.000	0.000
304	A	850	PHE	0	-0.059	-0.003	101.419	0.000	0.000	0.000	0.000	0.000	0.000
305	A	851	THR	0	0.052	0.011	105.165	0.000	0.000	0.000	0.000	0.000	0.000
306	A	852	THR	0	-0.001	0.015	105.003	0.000	0.000	0.000	0.000	0.000	0.000
307	A	853	THR	0	-0.002	-0.010	107.407	0.000	0.000	0.000	0.000	0.000	0.000
308	A	854	ARG	1	0.910	0.971	107.056	0.015	0.015	0.000	0.000	0.000	0.000
309	A	855	THR	0	-0.006	-0.025	110.717	0.000	0.000	0.000	0.000	0.000	0.000
310	A	856	ALA	0	0.038	0.033	112.539	0.000	0.000	0.000	0.000	0.000	0.000
311	A	857	ASN	0	-0.005	-0.002	114.461	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)