FMO DATABASE

FMODB ID: 3J84L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2456463.390515
FMO2-HF: Nuclear repulsion	2376441.894179
FMO2-HF: Total energy	-80021.496336
FMO2-MP2: Total energy	-80256.743389

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.
-2.762	-1.276	0.002	-0.632	-0.856	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 : -0.018 / q_NPA : -0.034

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	-0.055	-0.022	3.708	-0.448	1.038	0.002	-0.632	-0.856	0.001
4	A	505	HIS	0	-0.075	-0.038	4.956	0.537	0.537	0.000	0.000	0.000	0.000
5	A	506	ASP	-1	-0.877	-0.923	7.698	-0.517	-0.517	0.000	0.000	0.000	0.000
6	A	507	PHE	0	0.002	-0.009	8.869	0.032	0.032	0.000	0.000	0.000	0.000
7	A	508	TYR	0	0.030	-0.005	10.684	0.164	0.164	0.000	0.000	0.000	0.000
8	A	509	CYS	0	-0.084	-0.002	12.797	0.153	0.153	0.000	0.000	0.000	0.000
9	A	510	SER	0	0.022	0.012	15.433	0.092	0.092	0.000	0.000	0.000	0.000
10	A	511	ARG	1	0.915	0.954	12.586	0.615	0.615	0.000	0.000	0.000	0.000
11	A	512	LEU	0	-0.074	-0.033	19.739	0.016	0.016	0.000	0.000	0.000	0.000
12	A	513	LEU	0	0.040	0.008	18.523	0.008	0.008	0.000	0.000	0.000	0.000
13	A	514	ASP	-1	-0.797	-0.880	22.373	-0.199	-0.199	0.000	0.000	0.000	0.000
14	A	515	LEU	0	0.019	-0.001	18.846	0.005	0.005	0.000	0.000	0.000	0.000
15	A	516	VAL	0	-0.020	-0.018	22.867	0.012	0.012	0.000	0.000	0.000	0.000
16	A	517	PHE	0	0.020	0.005	19.239	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	518	LEU	0	-0.036	-0.018	23.995	0.021	0.021	0.000	0.000	0.000	0.000
18	A	519	LEU	0	0.018	-0.007	24.399	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	520	ASP	-1	-0.749	-0.835	26.344	-0.082	-0.082	0.000	0.000	0.000	0.000
20	A	521	GLY	0	0.086	0.039	28.281	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	522	SER	0	-0.069	-0.052	30.477	0.010	0.010	0.000	0.000	0.000	0.000
22	A	523	SER	0	-0.030	-0.017	31.630	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	524	ARG	1	0.823	0.913	29.482	0.045	0.045	0.000	0.000	0.000	0.000
24	A	525	LEU	0	0.023	0.036	25.292	0.001	0.001	0.000	0.000	0.000	0.000
25	A	526	SER	0	0.017	0.002	28.797	0.005	0.005	0.000	0.000	0.000	0.000
26	A	527	GLU	-1	-0.879	-0.947	29.737	-0.097	-0.097	0.000	0.000	0.000	0.000
27	A	528	ALA	0	0.036	0.004	27.580	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	529	GLU	-1	-0.863	-0.939	25.152	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	530	PHE	0	-0.003	-0.005	24.661	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	531	GLU	-1	-0.869	-0.945	25.772	-0.166	-0.166	0.000	0.000	0.000	0.000
31	A	532	VAL	0	0.015	0.007	20.397	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	533	LEU	0	-0.019	0.003	20.979	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	534	LYS	1	0.800	0.896	21.438	0.119	0.119	0.000	0.000	0.000	0.000
34	A	535	ALA	0	0.023	0.016	20.622	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	536	PHE	0	-0.022	-0.056	13.971	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	537	VAL	0	0.019	0.008	17.588	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	538	VAL	0	-0.033	-0.031	19.497	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	539	ASP	-1	-0.854	-0.921	15.168	-0.621	-0.621	0.000	0.000	0.000	0.000
39	A	540	MET	0	0.017	0.031	14.965	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	541	MET	0	-0.099	-0.052	16.518	0.001	0.001	0.000	0.000	0.000	0.000
41	A	542	GLU	-1	-1.014	-1.003	17.259	-0.405	-0.405	0.000	0.000	0.000	0.000
42	A	543	ARG	1	0.920	0.972	9.720	1.212	1.212	0.000	0.000	0.000	0.000
43	A	544	LEU	0	-0.050	-0.027	15.426	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	545	ARG	1	0.911	0.968	18.175	0.354	0.354	0.000	0.000	0.000	0.000
45	A	546	ILE	0	-0.007	-0.011	20.670	0.031	0.031	0.000	0.000	0.000	0.000
46	A	547	SER	0	-0.011	-0.017	23.848	0.023	0.023	0.000	0.000	0.000	0.000
47	A	548	GLN	0	-0.060	-0.044	26.854	0.001	0.001	0.000	0.000	0.000	0.000
48	A	549	LYS	1	0.926	0.962	28.347	0.165	0.165	0.000	0.000	0.000	0.000
49	A	550	TRP	0	0.019	0.007	22.687	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	551	VAL	0	0.093	0.073	19.642	0.012	0.012	0.000	0.000	0.000	0.000
51	A	552	ARG	1	0.744	0.867	23.049	0.199	0.199	0.000	0.000	0.000	0.000
52	A	553	VAL	0	0.051	0.024	22.401	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	554	ALA	0	-0.032	-0.022	25.194	0.020	0.020	0.000	0.000	0.000	0.000
54	A	555	VAL	0	0.005	0.006	25.322	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	556	VAL	0	-0.034	-0.024	27.607	0.015	0.015	0.000	0.000	0.000	0.000
56	A	557	GLU	-1	-0.828	-0.898	28.500	-0.113	-0.113	0.000	0.000	0.000	0.000
57	A	558	TYR	0	-0.033	-0.041	26.611	0.011	0.011	0.000	0.000	0.000	0.000
58	A	559	HIS	0	0.006	0.010	32.084	0.005	0.005	0.000	0.000	0.000	0.000
59	A	560	ASP	-1	-0.967	-0.983	34.881	-0.061	-0.061	0.000	0.000	0.000	0.000
60	A	561	GLY	0	0.030	0.012	36.689	0.003	0.003	0.000	0.000	0.000	0.000
61	A	562	SER	0	-0.037	-0.028	33.484	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	563	HIS	0	-0.012	0.002	34.183	0.006	0.006	0.000	0.000	0.000	0.000
63	A	564	ALA	0	-0.014	-0.019	32.380	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	565	TYR	0	0.023	0.024	30.563	0.005	0.005	0.000	0.000	0.000	0.000
65	A	566	ILE	0	-0.036	-0.011	27.545	0.001	0.001	0.000	0.000	0.000	0.000
66	A	567	GLY	0	0.067	0.042	30.412	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	568	LEU	0	0.022	0.008	27.066	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	569	LYS	1	0.879	0.920	30.163	0.121	0.121	0.000	0.000	0.000	0.000
69	A	570	ASP	-1	-0.844	-0.922	31.782	-0.144	-0.144	0.000	0.000	0.000	0.000
70	A	571	ARG	1	0.862	0.940	32.089	0.149	0.149	0.000	0.000	0.000	0.000
71	A	572	LYS	1	1.001	1.019	31.718	0.152	0.152	0.000	0.000	0.000	0.000
72	A	573	ARG	1	0.979	0.986	30.100	0.156	0.156	0.000	0.000	0.000	0.000
73	A	574	PRO	0	0.105	0.037	24.717	0.004	0.004	0.000	0.000	0.000	0.000
74	A	575	SER	0	0.016	0.003	26.161	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	576	GLU	-1	-0.982	-0.993	27.148	-0.142	-0.142	0.000	0.000	0.000	0.000
76	A	577	LEU	0	-0.039	-0.011	26.639	0.006	0.006	0.000	0.000	0.000	0.000
77	A	578	ARG	1	1.037	1.003	21.984	0.318	0.318	0.000	0.000	0.000	0.000
78	A	579	ARG	1	0.941	0.995	25.898	0.147	0.147	0.000	0.000	0.000	0.000
79	A	580	ILE	0	-0.020	-0.009	29.079	0.009	0.009	0.000	0.000	0.000	0.000
80	A	581	ALA	0	0.014	0.013	25.264	0.009	0.009	0.000	0.000	0.000	0.000
81	A	582	SER	0	0.017	0.002	26.767	0.006	0.006	0.000	0.000	0.000	0.000
82	A	583	GLN	0	-0.038	-0.027	27.794	0.011	0.011	0.000	0.000	0.000	0.000
83	A	584	VAL	0	-0.017	-0.003	28.334	0.010	0.010	0.000	0.000	0.000	0.000
84	A	585	LYS	1	0.950	0.966	30.731	0.097	0.097	0.000	0.000	0.000	0.000
85	A	586	TYR	0	0.017	0.018	30.970	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	587	ALA	0	-0.015	0.005	32.836	0.006	0.006	0.000	0.000	0.000	0.000
87	A	588	GLY	0	0.051	0.024	33.458	0.006	0.006	0.000	0.000	0.000	0.000
88	A	589	SER	0	-0.043	-0.013	34.714	0.008	0.008	0.000	0.000	0.000	0.000
89	A	590	GLN	0	0.018	0.004	35.659	0.000	0.000	0.000	0.000	0.000	0.000
90	A	591	VAL	0	-0.053	-0.049	36.083	0.004	0.004	0.000	0.000	0.000	0.000
91	A	592	ALA	0	0.075	0.055	31.256	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	593	SER	0	-0.026	-0.011	32.525	0.001	0.001	0.000	0.000	0.000	0.000
93	A	594	THR	0	0.038	-0.014	28.898	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	595	SER	0	-0.062	-0.073	31.341	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	596	GLU	-1	-0.895	-0.946	34.067	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	597	VAL	0	0.055	0.052	30.014	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	598	LEU	0	-0.008	-0.005	27.843	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	599	LYS	1	0.905	0.961	31.518	0.066	0.066	0.000	0.000	0.000	0.000
99	A	600	TYR	0	0.029	0.001	33.000	0.001	0.001	0.000	0.000	0.000	0.000
100	A	601	THR	0	0.016	-0.008	28.687	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	602	LEU	0	-0.044	-0.010	31.970	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	603	PHE	0	-0.075	-0.060	33.753	0.003	0.003	0.000	0.000	0.000	0.000
103	A	604	GLN	0	-0.016	0.002	35.392	0.002	0.002	0.000	0.000	0.000	0.000
104	A	605	ILE	0	-0.040	-0.002	29.758	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	606	PHE	0	0.030	0.012	27.132	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	607	SER	0	-0.025	0.000	33.176	0.007	0.007	0.000	0.000	0.000	0.000
107	A	608	LYS	1	0.973	0.962	36.456	0.097	0.097	0.000	0.000	0.000	0.000
108	A	609	ILE	0	0.005	0.006	31.781	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	610	ASP	-1	-0.923	-0.967	32.249	-0.135	-0.135	0.000	0.000	0.000	0.000
110	A	611	ARG	1	0.857	0.929	25.711	0.224	0.224	0.000	0.000	0.000	0.000
111	A	612	PRO	0	-0.020	-0.013	29.396	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	613	GLU	-1	-0.892	-0.943	27.682	-0.166	-0.166	0.000	0.000	0.000	0.000
113	A	614	ALA	0	-0.026	0.011	24.877	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	615	SER	0	0.030	0.009	21.438	0.025	0.025	0.000	0.000	0.000	0.000
115	A	616	ARG	1	0.863	0.950	23.650	0.158	0.158	0.000	0.000	0.000	0.000
116	A	617	ILE	0	0.042	0.021	18.576	0.009	0.009	0.000	0.000	0.000	0.000
117	A	618	ALA	0	-0.012	-0.005	22.670	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	619	LEU	0	0.034	0.014	17.646	0.007	0.007	0.000	0.000	0.000	0.000
119	A	620	LEU	0	-0.037	-0.024	21.533	0.010	0.010	0.000	0.000	0.000	0.000
120	A	621	LEU	0	0.038	0.017	19.221	0.004	0.004	0.000	0.000	0.000	0.000
121	A	622	MET	0	-0.067	-0.031	22.778	0.019	0.019	0.000	0.000	0.000	0.000
122	A	623	ALA	0	0.037	0.023	23.931	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	624	SER	0	-0.031	-0.023	26.273	0.014	0.014	0.000	0.000	0.000	0.000
124	A	625	GLN	0	-0.049	-0.037	29.619	0.000	0.000	0.000	0.000	0.000	0.000
125	A	626	GLU	-1	-0.722	-0.797	32.308	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	627	PRO	0	0.063	0.018	34.808	0.005	0.005	0.000	0.000	0.000	0.000
127	A	628	GLN	0	0.068	0.017	37.608	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	629	ARG	1	0.907	0.958	38.828	0.028	0.028	0.000	0.000	0.000	0.000
129	A	630	MET	0	0.018	0.008	37.890	0.001	0.001	0.000	0.000	0.000	0.000
130	A	631	SER	0	-0.032	-0.024	35.366	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	632	ARG	1	0.920	0.965	37.101	0.034	0.034	0.000	0.000	0.000	0.000
132	A	633	ASN	0	-0.050	-0.026	38.599	0.003	0.003	0.000	0.000	0.000	0.000
133	A	634	PHE	0	0.074	0.031	29.025	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	635	VAL	0	0.045	0.020	32.948	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	636	ARG	1	0.951	0.985	33.794	0.053	0.053	0.000	0.000	0.000	0.000
136	A	637	TYR	0	0.038	0.009	33.376	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	638	VAL	0	0.045	0.037	28.378	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	639	GLN	0	-0.038	-0.036	30.345	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	640	GLY	0	-0.053	-0.029	32.610	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	641	LEU	0	0.028	0.008	28.556	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	642	LYS	1	0.906	0.955	28.556	0.070	0.070	0.000	0.000	0.000	0.000
142	A	643	LYS	1	0.912	0.951	29.807	0.068	0.068	0.000	0.000	0.000	0.000
143	A	644	LYS	1	0.815	0.937	31.860	0.101	0.101	0.000	0.000	0.000	0.000
144	A	645	LYS	1	0.943	0.974	23.467	0.158	0.158	0.000	0.000	0.000	0.000
145	A	646	VAL	0	-0.046	-0.026	26.160	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	647	ILE	0	0.008	0.018	20.290	0.018	0.018	0.000	0.000	0.000	0.000
147	A	648	VAL	0	-0.031	-0.021	23.326	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	649	ILE	0	0.010	0.011	17.020	0.008	0.008	0.000	0.000	0.000	0.000
149	A	650	PRO	0	-0.046	-0.033	20.369	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	651	VAL	0	0.039	0.024	17.571	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	652	GLY	0	-0.028	-0.028	19.752	0.010	0.010	0.000	0.000	0.000	0.000
152	A	653	ILE	0	0.054	0.041	19.854	0.009	0.009	0.000	0.000	0.000	0.000
153	A	654	GLY	0	0.064	0.037	21.887	0.003	0.003	0.000	0.000	0.000	0.000
154	A	655	PRO	0	-0.014	-0.022	24.227	0.001	0.001	0.000	0.000	0.000	0.000
155	A	656	HIS	0	0.003	0.000	26.638	0.004	0.004	0.000	0.000	0.000	0.000
156	A	657	ALA	0	0.032	0.044	24.513	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	658	ASN	0	0.024	-0.011	26.408	0.017	0.017	0.000	0.000	0.000	0.000
158	A	659	LEU	0	0.080	0.044	24.247	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	660	LYS	1	0.917	0.969	26.789	0.031	0.031	0.000	0.000	0.000	0.000
160	A	661	GLN	0	-0.025	-0.007	28.882	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	662	ILE	0	0.085	0.057	22.215	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	663	ARG	1	1.040	1.019	24.703	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	664	LEU	0	-0.113	-0.049	25.826	0.001	0.001	0.000	0.000	0.000	0.000
164	A	665	ILE	0	0.031	-0.006	24.395	0.001	0.001	0.000	0.000	0.000	0.000
165	A	666	GLU	-1	-0.885	-0.937	20.538	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	667	LYS	1	0.902	0.957	24.091	0.025	0.025	0.000	0.000	0.000	0.000
167	A	668	GLN	0	-0.093	-0.038	27.073	0.002	0.002	0.000	0.000	0.000	0.000
168	A	669	ALA	0	-0.016	-0.016	24.810	0.004	0.004	0.000	0.000	0.000	0.000
169	A	670	PRO	0	0.065	0.033	22.886	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	671	GLU	-1	-0.898	-0.951	18.363	-0.193	-0.193	0.000	0.000	0.000	0.000
171	A	672	ASN	0	-0.088	-0.024	20.127	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	673	LYS	1	1.020	1.013	11.911	0.246	0.246	0.000	0.000	0.000	0.000
173	A	674	ALA	0	0.012	-0.006	18.244	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	675	PHE	0	-0.018	-0.003	11.405	0.012	0.012	0.000	0.000	0.000	0.000
175	A	676	VAL	0	-0.040	-0.027	16.375	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	677	LEU	0	0.007	0.015	14.489	0.020	0.020	0.000	0.000	0.000	0.000
177	A	678	SER	0	0.008	0.005	17.922	0.003	0.003	0.000	0.000	0.000	0.000
178	A	679	SER	0	-0.018	-0.027	19.330	0.001	0.001	0.000	0.000	0.000	0.000
179	A	680	VAL	0	0.019	-0.007	19.222	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	681	ASP	-1	-0.881	-0.929	18.934	-0.104	-0.104	0.000	0.000	0.000	0.000
181	A	682	GLU	-1	-0.894	-0.952	14.151	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	683	LEU	0	-0.023	-0.025	14.036	-0.043	-0.043	0.000	0.000	0.000	0.000
183	A	684	GLU	-1	-0.926	-0.978	13.369	-0.432	-0.432	0.000	0.000	0.000	0.000
184	A	685	GLN	0	-0.019	-0.016	11.194	-0.112	-0.112	0.000	0.000	0.000	0.000
185	A	686	GLN	0	0.008	0.010	9.104	-0.065	-0.065	0.000	0.000	0.000	0.000
186	A	687	ARG	1	0.849	0.980	10.143	0.462	0.462	0.000	0.000	0.000	0.000
187	A	688	ASP	-1	-0.766	-0.885	5.921	-2.643	-2.643	0.000	0.000	0.000	0.000
188	A	689	GLU	-1	-0.867	-0.927	5.319	-1.626	-1.626	0.000	0.000	0.000	0.000
189	A	690	ILE	0	-0.038	-0.014	7.605	0.235	0.235	0.000	0.000	0.000	0.000
190	A	691	VAL	0	-0.031	-0.040	10.856	0.112	0.112	0.000	0.000	0.000	0.000
191	A	692	SER	0	-0.001	-0.002	7.599	0.027	0.027	0.000	0.000	0.000	0.000
192	A	693	TYR	0	0.010	0.014	9.976	0.206	0.206	0.000	0.000	0.000	0.000
193	A	694	LEU	0	-0.025	-0.023	11.957	0.117	0.117	0.000	0.000	0.000	0.000
194	A	696	ASP	-1	-0.876	-0.952	9.657	-0.926	-0.926	0.000	0.000	0.000	0.000
195	A	697	LEU	0	-0.050	-0.014	13.312	0.089	0.089	0.000	0.000	0.000	0.000
196	A	698	ALA	0	-0.122	-0.054	16.544	0.064	0.064	0.000	0.000	0.000	0.000
197	A	699	PRO	0	-0.003	-0.007	17.789	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	700	GLU	-1	-0.902	-0.956	17.104	-0.398	-0.398	0.000	0.000	0.000	0.000
199	A	701	ALA	0	-0.058	-0.036	20.040	0.026	0.026	0.000	0.000	0.000	0.000
200	A	702	PRO	0	0.013	0.023	23.339	-0.002	-0.002	0.000	0.000	0.000	0.000

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