FMO DATABASE

FMODB ID: 98K22

Calculation Name: 3HXQ-A-Xray372

Preferred Name: von Willebrand factor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3HXQ

Chain ID: A

ChEMBL ID: CHEMBL2021748

UniProt ID: P04275

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	OptAll
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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2465298.098624
FMO2-HF: Nuclear repulsion	2385274.906453
FMO2-HF: Total energy	-80023.192171
FMO2-MP2: Total energy	-80258.368753

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:502:PRO)

Summations of interaction energy for fragment #1(A:502: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.
-2.673	-1.145	0.004	-0.623	-0.909	0.001

Interaction energy analysis for fragmet #1(A:502:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.026

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	504	LEU	0	-0.047	-0.023	3.677	-1.079	0.299	0.005	-0.616	-0.767	0.001
4	A	505	HIS	0	-0.107	-0.060	4.443	0.431	0.581	-0.001	-0.007	-0.142	0.000
5	A	506	ASP	-1	-0.860	-0.905	7.520	-0.559	-0.559	0.000	0.000	0.000	0.000
6	A	507	PHE	0	-0.005	-0.022	8.881	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	508	TYR	0	0.010	-0.004	10.819	0.158	0.158	0.000	0.000	0.000	0.000
8	A	509	CYS	0	-0.098	-0.006	12.825	0.144	0.144	0.000	0.000	0.000	0.000
9	A	510	SER	0	0.007	-0.003	15.743	0.101	0.101	0.000	0.000	0.000	0.000
10	A	511	ARG	1	0.783	0.875	13.084	0.598	0.598	0.000	0.000	0.000	0.000
11	A	512	LEU	0	-0.073	-0.030	19.420	0.018	0.018	0.000	0.000	0.000	0.000
12	A	513	LEU	0	0.027	0.008	18.543	0.016	0.016	0.000	0.000	0.000	0.000
13	A	514	ASP	-1	-0.753	-0.840	22.520	-0.193	-0.193	0.000	0.000	0.000	0.000
14	A	515	LEU	0	0.024	0.010	18.750	0.010	0.010	0.000	0.000	0.000	0.000
15	A	516	VAL	0	-0.029	-0.031	22.749	0.010	0.010	0.000	0.000	0.000	0.000
16	A	517	PHE	0	0.047	0.023	18.907	0.006	0.006	0.000	0.000	0.000	0.000
17	A	518	LEU	0	-0.034	-0.025	23.846	0.017	0.017	0.000	0.000	0.000	0.000
18	A	519	LEU	0	0.026	0.005	24.424	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	520	ASP	-1	-0.715	-0.823	26.368	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	521	GLY	0	0.068	0.043	28.360	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	522	SER	0	-0.059	-0.046	30.713	0.009	0.009	0.000	0.000	0.000	0.000
22	A	523	SER	0	-0.024	-0.015	31.854	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	524	ARG	1	0.786	0.876	30.133	0.022	0.022	0.000	0.000	0.000	0.000
24	A	525	LEU	0	0.016	0.032	25.447	0.002	0.002	0.000	0.000	0.000	0.000
25	A	526	SER	0	0.011	-0.010	29.176	0.001	0.001	0.000	0.000	0.000	0.000
26	A	527	GLU	-1	-0.896	-0.957	29.559	-0.080	-0.080	0.000	0.000	0.000	0.000
27	A	528	ALA	0	0.035	0.008	28.224	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	529	GLU	-1	-0.811	-0.886	25.367	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	530	PHE	0	0.001	-0.002	24.822	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	531	GLU	-1	-0.842	-0.916	25.989	-0.145	-0.145	0.000	0.000	0.000	0.000
31	A	532	VAL	0	0.023	0.010	20.554	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	533	LEU	0	-0.026	-0.008	21.130	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	534	LYS	1	0.764	0.872	21.821	0.100	0.100	0.000	0.000	0.000	0.000
34	A	535	ALA	0	0.014	0.002	20.838	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	536	PHE	0	-0.008	0.005	14.090	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	537	VAL	0	0.011	-0.001	17.716	-0.051	-0.051	0.000	0.000	0.000	0.000
37	A	538	VAL	0	-0.025	-0.028	19.748	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	539	ASP	-1	-0.740	-0.850	14.865	-0.660	-0.660	0.000	0.000	0.000	0.000
39	A	540	MET	0	0.034	0.035	14.953	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	541	MET	0	-0.119	-0.062	16.622	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	542	GLU	-1	-0.850	-0.906	17.677	-0.352	-0.352	0.000	0.000	0.000	0.000
42	A	543	ARG	1	0.853	0.921	9.972	1.031	1.031	0.000	0.000	0.000	0.000
43	A	544	LEU	0	-0.021	-0.011	15.348	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	545	ARG	1	0.917	0.975	18.164	0.374	0.374	0.000	0.000	0.000	0.000
45	A	546	ILE	0	-0.024	-0.020	20.622	0.038	0.038	0.000	0.000	0.000	0.000
46	A	547	SER	0	-0.013	-0.019	23.686	0.023	0.023	0.000	0.000	0.000	0.000
47	A	548	GLN	0	-0.066	-0.049	26.655	0.010	0.010	0.000	0.000	0.000	0.000
48	A	549	LYS	1	0.923	0.955	28.104	0.174	0.174	0.000	0.000	0.000	0.000
49	A	550	TRP	0	0.032	0.027	21.800	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	551	VAL	0	0.102	0.069	19.635	0.012	0.012	0.000	0.000	0.000	0.000
51	A	552	ARG	1	0.667	0.805	23.039	0.192	0.192	0.000	0.000	0.000	0.000
52	A	553	VAL	0	0.046	0.015	22.520	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	554	ALA	0	-0.046	-0.027	25.209	0.019	0.019	0.000	0.000	0.000	0.000
54	A	555	VAL	0	0.020	0.011	25.141	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	556	VAL	0	-0.042	-0.026	27.524	0.013	0.013	0.000	0.000	0.000	0.000
56	A	557	GLU	-1	-0.793	-0.866	28.713	-0.090	-0.090	0.000	0.000	0.000	0.000
57	A	558	TYR	0	-0.064	-0.049	27.331	0.002	0.002	0.000	0.000	0.000	0.000
58	A	559	HIS	0	0.024	-0.006	32.218	0.005	0.005	0.000	0.000	0.000	0.000
59	A	560	ASP	-1	-0.947	-0.972	35.146	-0.045	-0.045	0.000	0.000	0.000	0.000
60	A	561	GLY	0	0.011	-0.001	36.825	0.002	0.002	0.000	0.000	0.000	0.000
61	A	562	SER	0	-0.029	-0.024	33.567	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	563	HIS	0	-0.010	0.009	34.083	0.006	0.006	0.000	0.000	0.000	0.000
63	A	564	ALA	0	-0.004	-0.014	32.152	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	565	TYR	0	0.021	0.019	30.702	0.005	0.005	0.000	0.000	0.000	0.000
65	A	566	ILE	0	-0.051	-0.013	27.579	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	567	GLY	0	0.039	0.017	30.413	0.000	0.000	0.000	0.000	0.000	0.000
67	A	568	LEU	0	0.010	0.009	26.937	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	569	LYS	1	0.855	0.908	30.047	0.116	0.116	0.000	0.000	0.000	0.000
69	A	570	ASP	-1	-0.763	-0.859	31.250	-0.142	-0.142	0.000	0.000	0.000	0.000
70	A	571	ARG	1	0.852	0.924	32.152	0.149	0.149	0.000	0.000	0.000	0.000
71	A	572	LYS	1	0.902	0.950	31.726	0.141	0.141	0.000	0.000	0.000	0.000
72	A	573	ARG	1	0.951	0.970	30.414	0.143	0.143	0.000	0.000	0.000	0.000
73	A	574	PRO	0	0.096	0.020	24.870	0.006	0.006	0.000	0.000	0.000	0.000
74	A	575	SER	0	0.019	0.015	25.923	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	576	GLU	-1	-0.861	-0.903	27.446	-0.138	-0.138	0.000	0.000	0.000	0.000
76	A	577	LEU	0	-0.007	0.002	26.823	0.006	0.006	0.000	0.000	0.000	0.000
77	A	578	ARG	1	0.876	0.917	21.872	0.325	0.325	0.000	0.000	0.000	0.000
78	A	579	ARG	1	0.866	0.934	25.744	0.141	0.141	0.000	0.000	0.000	0.000
79	A	580	ILE	0	-0.028	-0.016	28.932	0.010	0.010	0.000	0.000	0.000	0.000
80	A	581	ALA	0	0.014	0.006	25.184	0.009	0.009	0.000	0.000	0.000	0.000
81	A	582	SER	0	0.009	-0.006	26.513	0.008	0.008	0.000	0.000	0.000	0.000
82	A	583	GLN	0	-0.014	-0.014	27.627	0.013	0.013	0.000	0.000	0.000	0.000
83	A	584	VAL	0	-0.037	-0.003	28.422	0.011	0.011	0.000	0.000	0.000	0.000
84	A	585	LYS	1	0.959	0.970	30.756	0.085	0.085	0.000	0.000	0.000	0.000
85	A	586	TYR	0	0.005	-0.003	31.128	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	587	ALA	0	-0.010	-0.005	32.755	0.004	0.004	0.000	0.000	0.000	0.000
87	A	588	GLY	0	0.009	0.011	33.873	0.005	0.005	0.000	0.000	0.000	0.000
88	A	589	SER	0	-0.039	-0.024	34.685	0.007	0.007	0.000	0.000	0.000	0.000
89	A	590	GLN	0	-0.019	-0.014	35.801	0.002	0.002	0.000	0.000	0.000	0.000
90	A	591	VAL	0	-0.032	-0.034	36.476	0.004	0.004	0.000	0.000	0.000	0.000
91	A	592	ALA	0	0.068	0.046	31.867	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	593	SER	0	-0.041	-0.036	32.943	0.001	0.001	0.000	0.000	0.000	0.000
93	A	594	THR	0	0.034	-0.017	28.952	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	595	SER	0	-0.066	-0.076	31.343	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	596	GLU	-1	-0.757	-0.881	34.016	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	597	VAL	0	0.072	0.052	29.926	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	598	LEU	0	-0.013	0.009	27.705	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	599	LYS	1	0.775	0.876	31.447	0.052	0.052	0.000	0.000	0.000	0.000
99	A	600	TYR	0	0.050	0.018	32.831	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	601	THR	0	0.014	-0.018	28.378	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	602	LEU	0	-0.054	-0.012	31.799	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	603	PHE	0	-0.046	-0.037	33.726	0.002	0.002	0.000	0.000	0.000	0.000
103	A	604	GLN	0	-0.009	0.019	35.549	0.002	0.002	0.000	0.000	0.000	0.000
104	A	605	ILE	0	-0.032	-0.003	29.639	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	606	PHE	0	0.035	0.016	26.848	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	607	SER	0	-0.035	-0.007	32.918	0.007	0.007	0.000	0.000	0.000	0.000
107	A	608	LYS	1	0.928	0.953	36.119	0.091	0.091	0.000	0.000	0.000	0.000
108	A	609	ILE	0	0.032	0.012	31.453	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	610	ASP	-1	-0.800	-0.886	32.421	-0.130	-0.130	0.000	0.000	0.000	0.000
110	A	611	ARG	1	0.714	0.845	25.257	0.229	0.229	0.000	0.000	0.000	0.000
111	A	612	PRO	0	-0.010	-0.014	29.617	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	613	GLU	-1	-0.798	-0.891	26.816	-0.182	-0.182	0.000	0.000	0.000	0.000
113	A	614	ALA	0	0.001	0.029	24.853	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	615	SER	0	0.005	-0.018	21.023	0.032	0.032	0.000	0.000	0.000	0.000
115	A	616	ARG	1	0.785	0.892	23.556	0.155	0.155	0.000	0.000	0.000	0.000
116	A	617	ILE	0	0.033	0.022	18.544	0.014	0.014	0.000	0.000	0.000	0.000
117	A	618	ALA	0	-0.008	-0.006	22.669	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	619	LEU	0	0.022	0.013	17.982	0.009	0.009	0.000	0.000	0.000	0.000
119	A	620	LEU	0	-0.035	-0.018	21.759	0.006	0.006	0.000	0.000	0.000	0.000
120	A	621	LEU	0	0.030	0.022	19.261	0.009	0.009	0.000	0.000	0.000	0.000
121	A	622	MET	0	-0.033	-0.008	22.684	0.016	0.016	0.000	0.000	0.000	0.000
122	A	623	ALA	0	0.054	0.018	24.152	0.003	0.003	0.000	0.000	0.000	0.000
123	A	624	SER	0	-0.051	-0.040	26.543	0.012	0.012	0.000	0.000	0.000	0.000
124	A	625	GLN	0	-0.003	-0.013	29.681	0.000	0.000	0.000	0.000	0.000	0.000
125	A	626	GLU	-1	-0.701	-0.766	32.536	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	627	PRO	0	0.059	0.015	35.237	0.005	0.005	0.000	0.000	0.000	0.000
127	A	628	GLN	0	0.034	0.009	37.747	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	629	ARG	1	0.926	0.961	38.921	0.016	0.016	0.000	0.000	0.000	0.000
129	A	630	MET	0	0.030	0.025	37.792	0.000	0.000	0.000	0.000	0.000	0.000
130	A	631	SER	0	-0.028	-0.036	35.428	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	632	ARG	1	0.888	0.950	37.107	0.024	0.024	0.000	0.000	0.000	0.000
132	A	633	ASN	0	-0.007	-0.006	38.521	0.001	0.001	0.000	0.000	0.000	0.000
133	A	634	PHE	0	0.057	0.036	28.967	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	635	VAL	0	0.030	0.009	33.030	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	636	ARG	1	0.954	0.984	33.901	0.042	0.042	0.000	0.000	0.000	0.000
136	A	637	TYR	0	0.011	-0.002	33.620	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	638	VAL	0	0.054	0.032	28.253	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	639	GLN	0	-0.046	-0.034	30.436	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	640	GLY	0	-0.028	-0.012	32.785	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	641	LEU	0	-0.004	-0.005	28.750	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	642	LYS	1	0.928	0.966	28.627	0.055	0.055	0.000	0.000	0.000	0.000
142	A	643	LYS	1	0.900	0.943	29.659	0.057	0.057	0.000	0.000	0.000	0.000
143	A	644	LYS	1	0.799	0.915	31.635	0.096	0.096	0.000	0.000	0.000	0.000
144	A	645	LYS	1	0.929	0.971	22.878	0.160	0.160	0.000	0.000	0.000	0.000
145	A	646	VAL	0	-0.035	-0.014	26.362	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	647	ILE	0	-0.002	0.005	20.620	0.019	0.019	0.000	0.000	0.000	0.000
147	A	648	VAL	0	-0.042	-0.032	23.803	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	649	ILE	0	0.044	0.027	17.426	0.011	0.011	0.000	0.000	0.000	0.000
149	A	650	PRO	0	-0.050	-0.027	20.786	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	651	VAL	0	0.047	0.020	17.546	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	652	GLY	0	-0.029	-0.025	19.853	0.003	0.003	0.000	0.000	0.000	0.000
152	A	653	ILE	0	0.003	0.003	20.457	0.014	0.014	0.000	0.000	0.000	0.000
153	A	654	GLY	0	0.083	0.045	22.174	0.000	0.000	0.000	0.000	0.000	0.000
154	A	655	PRO	0	-0.050	-0.047	24.114	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	656	HIS	0	0.029	0.032	27.067	0.000	0.000	0.000	0.000	0.000	0.000
156	A	657	ALA	0	0.029	0.049	24.897	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	658	ASN	0	0.033	-0.002	26.826	0.017	0.017	0.000	0.000	0.000	0.000
158	A	659	LEU	0	0.048	0.016	24.381	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	660	LYS	1	0.922	0.966	27.062	0.011	0.011	0.000	0.000	0.000	0.000
160	A	661	GLN	0	-0.028	-0.002	29.034	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	662	ILE	0	0.045	0.035	22.573	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	663	ARG	1	1.034	1.017	24.165	-0.049	-0.049	0.000	0.000	0.000	0.000
163	A	664	LEU	0	-0.099	-0.032	25.957	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	665	ILE	0	0.030	0.016	24.075	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	666	GLU	-1	-0.803	-0.898	20.561	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	667	LYS	1	0.908	0.954	24.202	0.005	0.005	0.000	0.000	0.000	0.000
167	A	668	GLN	0	-0.074	-0.031	27.351	0.002	0.002	0.000	0.000	0.000	0.000
168	A	669	ALA	0	-0.021	-0.026	25.370	0.000	0.000	0.000	0.000	0.000	0.000
169	A	670	PRO	0	0.038	0.018	22.702	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	671	GLU	-1	-0.812	-0.890	18.383	-0.179	-0.179	0.000	0.000	0.000	0.000
171	A	672	ASN	0	-0.100	-0.046	19.852	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	673	LYS	1	0.943	0.986	12.090	0.191	0.191	0.000	0.000	0.000	0.000
173	A	674	ALA	0	-0.024	-0.018	18.332	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	675	PHE	0	0.000	0.002	11.272	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	676	VAL	0	-0.058	-0.041	16.670	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	677	LEU	0	0.018	0.028	14.911	0.022	0.022	0.000	0.000	0.000	0.000
177	A	678	SER	0	0.022	0.002	18.420	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	679	SER	0	-0.066	-0.080	19.920	0.003	0.003	0.000	0.000	0.000	0.000
179	A	680	VAL	0	0.031	0.007	19.656	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	681	ASP	-1	-0.830	-0.880	19.025	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	682	GLU	-1	-0.834	-0.903	14.456	0.093	0.093	0.000	0.000	0.000	0.000
182	A	683	LEU	0	-0.046	-0.025	14.387	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	684	GLU	-1	-0.848	-0.918	13.717	-0.371	-0.371	0.000	0.000	0.000	0.000
184	A	685	GLN	0	-0.073	-0.051	11.525	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	686	GLN	0	-0.021	-0.003	9.646	0.028	0.028	0.000	0.000	0.000	0.000
186	A	687	ARG	1	0.762	0.864	10.625	0.364	0.364	0.000	0.000	0.000	0.000
187	A	688	ASP	-1	-0.767	-0.855	5.926	-2.406	-2.406	0.000	0.000	0.000	0.000
188	A	689	GLU	-1	-0.845	-0.921	6.357	-0.849	-0.849	0.000	0.000	0.000	0.000
189	A	690	ILE	0	-0.036	-0.015	7.746	0.188	0.188	0.000	0.000	0.000	0.000
190	A	691	VAL	0	-0.025	-0.027	10.567	0.084	0.084	0.000	0.000	0.000	0.000
191	A	692	SER	0	-0.003	-0.018	7.613	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	693	TYR	0	-0.048	-0.035	9.981	0.185	0.185	0.000	0.000	0.000	0.000
193	A	694	LEU	0	-0.019	-0.027	12.149	0.102	0.102	0.000	0.000	0.000	0.000
194	A	696	ASP	-1	-0.811	-0.935	10.403	-0.860	-0.860	0.000	0.000	0.000	0.000
195	A	697	LEU	0	-0.041	0.004	13.907	0.078	0.078	0.000	0.000	0.000	0.000
196	A	698	ALA	0	-0.062	-0.014	17.035	0.063	0.063	0.000	0.000	0.000	0.000
197	A	699	PRO	0	0.041	0.040	17.939	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	700	GLU	-1	-0.796	-0.896	16.292	-0.437	-0.437	0.000	0.000	0.000	0.000
199	A	701	ALA	0	-0.027	-0.013	19.877	0.032	0.032	0.000	0.000	0.000	0.000
200	A	702	PRO	0	-0.044	-0.018	23.203	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:502:PRO)