FMO DATABASE

FMODB ID: LN969

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2456680.364413
FMO2-HF: Nuclear repulsion	2376657.764041
FMO2-HF: Total energy	-80022.600372
FMO2-MP2: Total energy	-80257.815923

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.
-3.483	-1.655	0.002	-0.769	-1.059	0.002

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 : -0.013 / q_NPA : -0.027

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	-0.052	-0.025	3.629	-0.880	0.844	0.003	-0.765	-0.961	0.002
4	A	505	HIS	0	-0.091	-0.050	4.721	0.407	0.511	-0.001	-0.004	-0.098	0.000
5	A	506	ASP	-1	-0.872	-0.917	7.629	-0.554	-0.554	0.000	0.000	0.000	0.000
6	A	507	PHE	0	0.007	-0.009	8.960	0.051	0.051	0.000	0.000	0.000	0.000
7	A	508	TYR	0	0.021	-0.012	10.803	0.164	0.164	0.000	0.000	0.000	0.000
8	A	509	CYS	0	-0.079	0.006	12.576	0.162	0.162	0.000	0.000	0.000	0.000
9	A	510	SER	0	0.019	0.006	15.405	0.095	0.095	0.000	0.000	0.000	0.000
10	A	511	ARG	1	0.822	0.893	12.615	0.581	0.581	0.000	0.000	0.000	0.000
11	A	512	LEU	0	-0.067	-0.029	19.516	0.014	0.014	0.000	0.000	0.000	0.000
12	A	513	LEU	0	0.029	0.004	18.227	0.009	0.009	0.000	0.000	0.000	0.000
13	A	514	ASP	-1	-0.775	-0.854	22.193	-0.203	-0.203	0.000	0.000	0.000	0.000
14	A	515	LEU	0	0.025	0.004	18.930	0.006	0.006	0.000	0.000	0.000	0.000
15	A	516	VAL	0	-0.019	-0.018	22.894	0.012	0.012	0.000	0.000	0.000	0.000
16	A	517	PHE	0	0.026	0.011	19.056	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	518	LEU	0	-0.031	-0.018	24.001	0.022	0.022	0.000	0.000	0.000	0.000
18	A	519	LEU	0	0.024	-0.001	24.468	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	520	ASP	-1	-0.737	-0.820	26.337	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	521	GLY	0	0.089	0.046	28.262	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	522	SER	0	-0.080	-0.068	30.520	0.010	0.010	0.000	0.000	0.000	0.000
22	A	523	SER	0	-0.006	0.001	31.599	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	524	ARG	1	0.798	0.889	29.545	0.050	0.050	0.000	0.000	0.000	0.000
24	A	525	LEU	0	0.006	0.029	25.351	0.000	0.000	0.000	0.000	0.000	0.000
25	A	526	SER	0	0.008	-0.022	28.819	0.005	0.005	0.000	0.000	0.000	0.000
26	A	527	GLU	-1	-0.882	-0.950	29.702	-0.106	-0.106	0.000	0.000	0.000	0.000
27	A	528	ALA	0	0.042	0.008	27.593	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	529	GLU	-1	-0.814	-0.886	25.117	-0.093	-0.093	0.000	0.000	0.000	0.000
29	A	530	PHE	0	-0.011	-0.003	24.627	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	531	GLU	-1	-0.839	-0.922	25.748	-0.178	-0.178	0.000	0.000	0.000	0.000
31	A	532	VAL	0	0.014	0.004	20.318	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	533	LEU	0	-0.020	0.005	20.953	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	534	LYS	1	0.772	0.877	21.421	0.129	0.129	0.000	0.000	0.000	0.000
34	A	535	ALA	0	0.006	0.006	20.753	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	536	PHE	0	-0.017	-0.026	13.819	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	537	VAL	0	0.016	0.006	17.581	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	538	VAL	0	-0.002	-0.020	19.501	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	539	ASP	-1	-0.790	-0.868	14.736	-0.734	-0.734	0.000	0.000	0.000	0.000
39	A	540	MET	0	0.047	0.035	15.170	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	541	MET	0	-0.108	-0.050	16.528	0.001	0.001	0.000	0.000	0.000	0.000
41	A	542	GLU	-1	-0.901	-0.934	17.675	-0.385	-0.385	0.000	0.000	0.000	0.000
42	A	543	ARG	1	0.854	0.932	10.139	1.123	1.123	0.000	0.000	0.000	0.000
43	A	544	LEU	0	-0.037	-0.020	15.602	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	545	ARG	1	0.896	0.960	18.356	0.363	0.363	0.000	0.000	0.000	0.000
45	A	546	ILE	0	-0.011	-0.011	20.842	0.033	0.033	0.000	0.000	0.000	0.000
46	A	547	SER	0	-0.005	-0.014	24.031	0.024	0.024	0.000	0.000	0.000	0.000
47	A	548	GLN	0	-0.080	-0.056	26.756	0.005	0.005	0.000	0.000	0.000	0.000
48	A	549	LYS	1	0.924	0.956	28.249	0.168	0.168	0.000	0.000	0.000	0.000
49	A	550	TRP	0	0.037	0.017	21.960	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	551	VAL	0	0.095	0.075	19.394	0.012	0.012	0.000	0.000	0.000	0.000
51	A	552	ARG	1	0.683	0.815	22.788	0.198	0.198	0.000	0.000	0.000	0.000
52	A	553	VAL	0	0.042	0.014	22.409	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	554	ALA	0	-0.037	-0.023	25.221	0.020	0.020	0.000	0.000	0.000	0.000
54	A	555	VAL	0	0.011	0.006	25.271	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	556	VAL	0	-0.038	-0.027	27.616	0.016	0.016	0.000	0.000	0.000	0.000
56	A	557	GLU	-1	-0.816	-0.875	28.497	-0.119	-0.119	0.000	0.000	0.000	0.000
57	A	558	TYR	0	-0.018	-0.036	27.145	0.005	0.005	0.000	0.000	0.000	0.000
58	A	559	HIS	0	0.002	-0.008	32.069	0.006	0.006	0.000	0.000	0.000	0.000
59	A	560	ASP	-1	-0.949	-0.975	34.866	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	561	GLY	0	0.010	0.003	36.690	0.003	0.003	0.000	0.000	0.000	0.000
61	A	562	SER	0	-0.037	-0.027	33.474	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	563	HIS	0	-0.011	0.000	34.070	0.008	0.008	0.000	0.000	0.000	0.000
63	A	564	ALA	0	-0.012	-0.017	32.384	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	565	TYR	0	0.014	0.025	30.602	0.004	0.004	0.000	0.000	0.000	0.000
65	A	566	ILE	0	-0.040	-0.010	27.554	0.001	0.001	0.000	0.000	0.000	0.000
66	A	567	GLY	0	0.063	0.034	30.428	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	568	LEU	0	0.029	0.013	27.200	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	569	LYS	1	0.847	0.907	30.191	0.123	0.123	0.000	0.000	0.000	0.000
69	A	570	ASP	-1	-0.808	-0.882	31.707	-0.151	-0.151	0.000	0.000	0.000	0.000
70	A	571	ARG	1	0.884	0.946	32.193	0.151	0.151	0.000	0.000	0.000	0.000
71	A	572	LYS	1	0.929	0.967	31.959	0.158	0.158	0.000	0.000	0.000	0.000
72	A	573	ARG	1	0.968	0.982	30.264	0.159	0.159	0.000	0.000	0.000	0.000
73	A	574	PRO	0	0.109	0.036	24.817	0.005	0.005	0.000	0.000	0.000	0.000
74	A	575	SER	0	0.025	0.003	26.254	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	576	GLU	-1	-0.905	-0.934	27.240	-0.148	-0.148	0.000	0.000	0.000	0.000
76	A	577	LEU	0	-0.033	-0.009	26.888	0.006	0.006	0.000	0.000	0.000	0.000
77	A	578	ARG	1	0.899	0.926	21.906	0.345	0.345	0.000	0.000	0.000	0.000
78	A	579	ARG	1	0.856	0.928	25.908	0.153	0.153	0.000	0.000	0.000	0.000
79	A	580	ILE	0	-0.019	-0.020	29.085	0.009	0.009	0.000	0.000	0.000	0.000
80	A	581	ALA	0	0.016	0.014	25.250	0.009	0.009	0.000	0.000	0.000	0.000
81	A	582	SER	0	0.029	0.013	26.677	0.005	0.005	0.000	0.000	0.000	0.000
82	A	583	GLN	0	-0.036	-0.009	27.787	0.014	0.014	0.000	0.000	0.000	0.000
83	A	584	VAL	0	-0.016	-0.010	28.576	0.011	0.011	0.000	0.000	0.000	0.000
84	A	585	LYS	1	0.956	0.967	30.715	0.101	0.101	0.000	0.000	0.000	0.000
85	A	586	TYR	0	0.004	-0.003	31.050	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	587	ALA	0	-0.029	-0.003	32.813	0.007	0.007	0.000	0.000	0.000	0.000
87	A	588	GLY	0	0.054	0.027	33.431	0.006	0.006	0.000	0.000	0.000	0.000
88	A	589	SER	0	-0.050	-0.018	34.636	0.008	0.008	0.000	0.000	0.000	0.000
89	A	590	GLN	0	0.014	0.004	35.630	0.000	0.000	0.000	0.000	0.000	0.000
90	A	591	VAL	0	-0.044	-0.046	36.070	0.004	0.004	0.000	0.000	0.000	0.000
91	A	592	ALA	0	0.072	0.056	31.271	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	593	SER	0	-0.040	-0.035	32.507	0.001	0.001	0.000	0.000	0.000	0.000
93	A	594	THR	0	0.032	-0.014	28.847	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	595	SER	0	-0.061	-0.066	31.331	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	596	GLU	-1	-0.755	-0.871	34.061	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	597	VAL	0	0.063	0.058	29.863	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	598	LEU	0	-0.006	0.006	27.742	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	599	LYS	1	0.769	0.872	31.522	0.069	0.069	0.000	0.000	0.000	0.000
99	A	600	TYR	0	0.038	0.004	32.961	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	601	THR	0	0.008	-0.018	28.592	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	602	LEU	0	-0.043	-0.005	31.983	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	603	PHE	0	-0.058	-0.045	33.770	0.003	0.003	0.000	0.000	0.000	0.000
103	A	604	GLN	0	-0.004	0.014	35.496	0.002	0.002	0.000	0.000	0.000	0.000
104	A	605	ILE	0	-0.035	-0.001	29.810	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	606	PHE	0	0.026	0.009	27.223	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	607	SER	0	-0.012	0.003	33.203	0.008	0.008	0.000	0.000	0.000	0.000
107	A	608	LYS	1	0.950	0.964	36.433	0.096	0.096	0.000	0.000	0.000	0.000
108	A	609	ILE	0	0.002	-0.004	31.612	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	610	ASP	-1	-0.792	-0.874	31.914	-0.138	-0.138	0.000	0.000	0.000	0.000
110	A	611	ARG	1	0.760	0.863	25.137	0.230	0.230	0.000	0.000	0.000	0.000
111	A	612	PRO	0	-0.023	-0.015	29.270	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	613	GLU	-1	-0.843	-0.921	27.128	-0.178	-0.178	0.000	0.000	0.000	0.000
113	A	614	ALA	0	0.006	0.027	24.751	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	615	SER	0	0.016	0.017	21.175	0.029	0.029	0.000	0.000	0.000	0.000
115	A	616	ARG	1	0.808	0.913	23.530	0.153	0.153	0.000	0.000	0.000	0.000
116	A	617	ILE	0	0.041	0.016	18.675	0.010	0.010	0.000	0.000	0.000	0.000
117	A	618	ALA	0	-0.014	-0.006	22.695	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	619	LEU	0	0.022	0.011	17.713	0.007	0.007	0.000	0.000	0.000	0.000
119	A	620	LEU	0	-0.035	-0.024	21.538	0.010	0.010	0.000	0.000	0.000	0.000
120	A	621	LEU	0	0.020	0.014	19.340	0.003	0.003	0.000	0.000	0.000	0.000
121	A	622	MET	0	-0.046	-0.021	22.764	0.021	0.021	0.000	0.000	0.000	0.000
122	A	623	ALA	0	0.034	0.013	23.904	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	624	SER	0	-0.041	-0.035	26.241	0.014	0.014	0.000	0.000	0.000	0.000
124	A	625	GLN	0	-0.038	-0.029	29.591	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	626	GLU	-1	-0.720	-0.786	32.279	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	627	PRO	0	0.072	0.021	34.786	0.005	0.005	0.000	0.000	0.000	0.000
127	A	628	GLN	0	0.059	0.016	37.593	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	629	ARG	1	0.912	0.956	38.806	0.028	0.028	0.000	0.000	0.000	0.000
129	A	630	MET	0	0.017	0.011	37.842	0.001	0.001	0.000	0.000	0.000	0.000
130	A	631	SER	0	-0.033	-0.029	35.292	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	632	ARG	1	0.902	0.960	37.089	0.035	0.035	0.000	0.000	0.000	0.000
132	A	633	ASN	0	-0.033	-0.020	38.597	0.003	0.003	0.000	0.000	0.000	0.000
133	A	634	PHE	0	0.084	0.037	29.008	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	635	VAL	0	0.045	0.017	32.946	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	636	ARG	1	0.951	0.987	33.800	0.052	0.052	0.000	0.000	0.000	0.000
136	A	637	TYR	0	0.032	0.012	33.386	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	638	VAL	0	0.048	0.034	28.255	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	639	GLN	0	-0.040	-0.038	30.358	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	640	GLY	0	-0.048	-0.025	32.624	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	641	LEU	0	0.020	0.004	28.683	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	642	LYS	1	0.908	0.955	28.561	0.066	0.066	0.000	0.000	0.000	0.000
142	A	643	LYS	1	0.917	0.956	29.830	0.067	0.067	0.000	0.000	0.000	0.000
143	A	644	LYS	1	0.782	0.911	31.832	0.103	0.103	0.000	0.000	0.000	0.000
144	A	645	LYS	1	0.953	0.977	23.082	0.161	0.161	0.000	0.000	0.000	0.000
145	A	646	VAL	0	-0.045	-0.026	26.222	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	647	ILE	0	0.002	0.017	20.275	0.019	0.019	0.000	0.000	0.000	0.000
147	A	648	VAL	0	-0.030	-0.020	23.378	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	649	ILE	0	0.030	0.019	17.029	0.009	0.009	0.000	0.000	0.000	0.000
149	A	650	PRO	0	-0.052	-0.028	20.374	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	651	VAL	0	0.037	0.019	17.454	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	652	GLY	0	-0.030	-0.026	19.728	0.011	0.011	0.000	0.000	0.000	0.000
152	A	653	ILE	0	0.051	0.040	19.886	0.009	0.009	0.000	0.000	0.000	0.000
153	A	654	GLY	0	0.072	0.040	21.850	0.005	0.005	0.000	0.000	0.000	0.000
154	A	655	PRO	0	-0.015	-0.025	24.182	0.002	0.002	0.000	0.000	0.000	0.000
155	A	656	HIS	0	0.021	0.018	26.591	0.005	0.005	0.000	0.000	0.000	0.000
156	A	657	ALA	0	0.019	0.039	24.485	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	658	ASN	0	0.025	-0.012	26.374	0.018	0.018	0.000	0.000	0.000	0.000
158	A	659	LEU	0	0.076	0.044	24.332	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	660	LYS	1	0.929	0.971	26.765	0.030	0.030	0.000	0.000	0.000	0.000
160	A	661	GLN	0	-0.025	-0.008	28.838	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	662	ILE	0	0.074	0.049	22.240	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	663	ARG	1	1.041	1.022	24.385	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	664	LEU	0	-0.131	-0.053	25.811	0.001	0.001	0.000	0.000	0.000	0.000
164	A	665	ILE	0	0.024	-0.002	24.242	0.002	0.002	0.000	0.000	0.000	0.000
165	A	666	GLU	-1	-0.858	-0.927	20.566	-0.052	-0.052	0.000	0.000	0.000	0.000
166	A	667	LYS	1	0.907	0.958	24.090	0.022	0.022	0.000	0.000	0.000	0.000
167	A	668	GLN	0	-0.093	-0.036	27.073	0.004	0.004	0.000	0.000	0.000	0.000
168	A	669	ALA	0	-0.017	-0.018	24.990	0.004	0.004	0.000	0.000	0.000	0.000
169	A	670	PRO	0	0.064	0.032	23.078	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	671	GLU	-1	-0.856	-0.924	18.270	-0.194	-0.194	0.000	0.000	0.000	0.000
171	A	672	ASN	0	-0.095	-0.032	20.146	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	673	LYS	1	1.011	1.009	11.589	0.280	0.280	0.000	0.000	0.000	0.000
173	A	674	ALA	0	0.007	-0.006	18.212	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	675	PHE	0	-0.014	-0.004	11.117	0.016	0.016	0.000	0.000	0.000	0.000
175	A	676	VAL	0	-0.046	-0.032	16.353	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	677	LEU	0	0.007	0.018	14.333	0.020	0.020	0.000	0.000	0.000	0.000
177	A	678	SER	0	0.025	0.003	17.879	0.017	0.017	0.000	0.000	0.000	0.000
178	A	679	SER	0	-0.096	-0.097	19.280	0.006	0.006	0.000	0.000	0.000	0.000
179	A	680	VAL	0	0.025	-0.004	19.176	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	681	ASP	-1	-0.846	-0.884	18.919	-0.120	-0.120	0.000	0.000	0.000	0.000
181	A	682	GLU	-1	-0.856	-0.927	13.958	-0.069	-0.069	0.000	0.000	0.000	0.000
182	A	683	LEU	0	-0.015	-0.005	13.990	-0.047	-0.047	0.000	0.000	0.000	0.000
183	A	684	GLU	-1	-0.861	-0.917	13.384	-0.482	-0.482	0.000	0.000	0.000	0.000
184	A	685	GLN	0	-0.043	-0.028	11.143	-0.101	-0.101	0.000	0.000	0.000	0.000
185	A	686	GLN	0	-0.007	0.000	9.068	-0.081	-0.081	0.000	0.000	0.000	0.000
186	A	687	ARG	1	0.782	0.875	10.108	0.524	0.524	0.000	0.000	0.000	0.000
187	A	688	ASP	-1	-0.776	-0.877	5.878	-2.718	-2.718	0.000	0.000	0.000	0.000
188	A	689	GLU	-1	-0.844	-0.912	5.597	-1.539	-1.539	0.000	0.000	0.000	0.000
189	A	690	ILE	0	-0.045	-0.020	7.605	0.266	0.266	0.000	0.000	0.000	0.000
190	A	691	VAL	0	-0.009	-0.021	10.803	0.126	0.126	0.000	0.000	0.000	0.000
191	A	692	SER	0	-0.020	-0.024	7.693	0.005	0.005	0.000	0.000	0.000	0.000
192	A	693	TYR	0	-0.035	-0.016	9.904	0.212	0.212	0.000	0.000	0.000	0.000
193	A	694	LEU	0	-0.016	-0.018	11.987	0.120	0.120	0.000	0.000	0.000	0.000
194	A	696	ASP	-1	-0.844	-0.930	9.642	-0.896	-0.896	0.000	0.000	0.000	0.000
195	A	697	LEU	0	-0.052	-0.008	13.246	0.089	0.089	0.000	0.000	0.000	0.000
196	A	698	ALA	0	-0.112	-0.055	16.506	0.063	0.063	0.000	0.000	0.000	0.000
197	A	699	PRO	0	0.014	0.010	17.700	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	700	GLU	-1	-0.846	-0.929	16.493	-0.418	-0.418	0.000	0.000	0.000	0.000
199	A	701	ALA	0	-0.045	-0.028	19.883	0.026	0.026	0.000	0.000	0.000	0.000
200	A	702	PRO	0	0.009	0.019	23.163	-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)