FMO DATABASE

FMODB ID: 52M8Z

Calculation Name: 2ASU-B-Xray372

Preferred Name: Hepatocyte growth factor-like protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2ASU

Chain ID: B

ChEMBL ID: CHEMBL6042

UniProt ID: P26927

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2758217.938306
FMO2-HF: Nuclear repulsion	2669401.097788
FMO2-HF: Total energy	-88816.840517
FMO2-MP2: Total energy	-89068.892429

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(B:484:VAL)

Summations of interaction energy for fragment #1(B:484:VAL)

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.
-28.368	-15.817	23.064	-13.85	-21.764	-0.1

Interaction energy analysis for fragmet #1(B:484:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.025

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	B	486	GLY	0	0.049	0.002	3.021	-0.756	1.651	0.218	-1.201	-1.424	0.001
4	B	487	GLY	0	-0.025	0.006	2.952	-0.501	0.202	0.119	-0.288	-0.534	0.000
5	B	488	HIS	0	-0.056	-0.030	3.713	-0.400	-0.328	0.006	0.043	-0.121	0.000
6	B	489	PRO	0	0.048	0.017	5.983	0.127	0.127	0.000	0.000	0.000	0.000
7	B	490	GLY	0	0.000	0.014	7.681	-0.117	-0.117	0.000	0.000	0.000	0.000
8	B	491	ASN	0	-0.078	-0.046	8.820	-0.035	-0.035	0.000	0.000	0.000	0.000
9	B	492	SER	0	0.074	0.011	7.681	-0.018	-0.018	0.000	0.000	0.000	0.000
10	B	493	PRO	0	-0.015	0.005	9.739	-0.032	-0.032	0.000	0.000	0.000	0.000
11	B	494	TRP	0	0.063	0.039	9.902	-0.041	-0.041	0.000	0.000	0.000	0.000
12	B	495	THR	0	-0.035	-0.013	6.532	-0.052	-0.052	0.000	0.000	0.000	0.000
13	B	496	VAL	0	-0.031	-0.011	9.913	0.025	0.025	0.000	0.000	0.000	0.000
14	B	497	SER	0	-0.014	-0.022	10.018	-0.056	-0.056	0.000	0.000	0.000	0.000
15	B	498	LEU	0	-0.018	-0.016	11.199	0.070	0.070	0.000	0.000	0.000	0.000
16	B	499	ARG	1	0.841	0.897	11.951	0.071	0.071	0.000	0.000	0.000	0.000
17	B	500	ASN	0	0.001	-0.022	15.784	0.037	0.037	0.000	0.000	0.000	0.000
18	B	501	ARG	1	0.890	0.934	17.983	0.141	0.141	0.000	0.000	0.000	0.000
19	B	502	GLN	0	-0.042	-0.017	19.250	0.027	0.027	0.000	0.000	0.000	0.000
20	B	503	GLY	0	0.041	0.030	18.707	0.006	0.006	0.000	0.000	0.000	0.000
21	B	504	GLN	0	0.005	0.002	14.433	0.002	0.002	0.000	0.000	0.000	0.000
22	B	505	HIS	0	0.024	0.032	6.860	0.268	0.268	0.000	0.000	0.000	0.000
23	B	506	PHE	0	-0.033	-0.027	11.021	-0.030	-0.030	0.000	0.000	0.000	0.000
24	B	507	CYS	0	-0.030	0.018	9.025	-0.146	-0.146	0.000	0.000	0.000	0.000
25	B	508	GLY	0	0.044	0.043	7.953	0.072	0.072	0.000	0.000	0.000	0.000
26	B	509	GLY	0	0.018	-0.003	8.858	0.035	0.035	0.000	0.000	0.000	0.000
27	B	510	SER	0	0.019	0.011	10.736	0.039	0.039	0.000	0.000	0.000	0.000
28	B	511	LEU	0	-0.043	-0.016	12.720	-0.010	-0.010	0.000	0.000	0.000	0.000
29	B	512	VAL	0	0.019	0.001	15.716	0.018	0.018	0.000	0.000	0.000	0.000
30	B	513	LYS	1	0.870	0.923	18.346	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	514	GLU	-1	-0.758	-0.866	20.585	0.006	0.006	0.000	0.000	0.000	0.000
32	B	515	GLN	0	0.002	-0.025	22.069	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	516	TRP	0	0.014	-0.001	20.922	-0.011	-0.011	0.000	0.000	0.000	0.000
34	B	517	ILE	0	0.014	0.010	14.643	0.008	0.008	0.000	0.000	0.000	0.000
35	B	518	LEU	0	-0.002	0.011	15.437	-0.009	-0.009	0.000	0.000	0.000	0.000
36	B	519	THR	0	0.008	-0.012	12.458	-0.017	-0.017	0.000	0.000	0.000	0.000
37	B	520	ALA	0	0.061	0.036	11.991	0.033	0.033	0.000	0.000	0.000	0.000
38	B	521	ARG	1	0.858	0.916	13.935	0.155	0.155	0.000	0.000	0.000	0.000
39	B	522	GLN	0	0.002	-0.028	14.096	0.003	0.003	0.000	0.000	0.000	0.000
40	B	524	PHE	0	0.026	0.009	14.592	0.015	0.015	0.000	0.000	0.000	0.000
41	B	525	SER	0	0.027	-0.002	18.376	0.003	0.003	0.000	0.000	0.000	0.000
42	B	526	SER	0	-0.033	-0.032	21.078	0.015	0.015	0.000	0.000	0.000	0.000
43	B	527	CYS	0	-0.052	-0.047	21.942	-0.018	-0.018	0.000	0.000	0.000	0.000
44	B	528	HIS	0	0.051	0.030	24.735	0.007	0.007	0.000	0.000	0.000	0.000
45	B	529	MET	0	-0.020	0.031	18.915	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	530	PRO	0	0.041	0.016	24.580	0.006	0.006	0.000	0.000	0.000	0.000
47	B	531	LEU	0	0.015	-0.003	20.475	-0.011	-0.011	0.000	0.000	0.000	0.000
48	B	532	THR	0	0.051	0.019	23.827	0.002	0.002	0.000	0.000	0.000	0.000
49	B	533	GLY	0	0.023	0.001	24.134	-0.011	-0.011	0.000	0.000	0.000	0.000
50	B	534	TYR	0	-0.003	0.026	17.790	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	535	GLU	-1	-0.802	-0.880	18.919	-0.041	-0.041	0.000	0.000	0.000	0.000
52	B	536	VAL	0	0.002	0.003	14.787	-0.027	-0.027	0.000	0.000	0.000	0.000
53	B	537	TRP	0	-0.060	-0.046	14.598	0.023	0.023	0.000	0.000	0.000	0.000
54	B	538	LEU	0	0.046	0.016	13.766	-0.010	-0.010	0.000	0.000	0.000	0.000
55	B	539	GLY	0	0.082	0.038	14.421	0.001	0.001	0.000	0.000	0.000	0.000
56	B	540	THR	0	-0.021	-0.002	13.358	0.025	0.025	0.000	0.000	0.000	0.000
57	B	541	LEU	0	0.039	0.016	10.687	-0.013	-0.013	0.000	0.000	0.000	0.000
58	B	542	PHE	0	0.002	0.010	10.194	0.102	0.102	0.000	0.000	0.000	0.000
59	B	543	GLN	0	0.013	0.020	7.728	-0.096	-0.096	0.000	0.000	0.000	0.000
60	B	544	ASN	0	-0.020	-0.016	11.251	-0.087	-0.087	0.000	0.000	0.000	0.000
61	B	545	PRO	0	-0.002	0.026	14.599	0.016	0.016	0.000	0.000	0.000	0.000
62	B	546	GLN	0	-0.003	-0.005	17.030	-0.028	-0.028	0.000	0.000	0.000	0.000
63	B	547	HIS	0	0.016	-0.022	19.853	0.008	0.008	0.000	0.000	0.000	0.000
64	B	548	GLY	0	-0.011	0.002	22.334	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	549	GLU	-1	-0.922	-0.950	18.310	0.099	0.099	0.000	0.000	0.000	0.000
66	B	550	PRO	0	0.031	0.010	21.761	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	551	SER	0	-0.036	-0.031	17.866	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	552	LEU	0	-0.084	-0.027	16.723	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	553	GLN	0	0.020	0.015	18.360	-0.014	-0.014	0.000	0.000	0.000	0.000
70	B	554	ARG	1	0.854	0.908	18.358	0.033	0.033	0.000	0.000	0.000	0.000
71	B	555	VAL	0	-0.028	-0.025	19.786	0.007	0.007	0.000	0.000	0.000	0.000
72	B	556	PRO	0	0.059	0.036	20.598	-0.013	-0.013	0.000	0.000	0.000	0.000
73	B	557	VAL	0	-0.013	0.003	19.423	0.005	0.005	0.000	0.000	0.000	0.000
74	B	558	ALA	0	0.026	0.019	22.300	0.002	0.002	0.000	0.000	0.000	0.000
75	B	559	LYS	1	0.926	0.953	24.141	0.049	0.049	0.000	0.000	0.000	0.000
76	B	560	MET	0	0.001	0.020	20.745	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	561	VAL	0	-0.028	-0.011	22.456	0.008	0.008	0.000	0.000	0.000	0.000
78	B	563	GLY	0	0.070	0.041	21.480	0.010	0.010	0.000	0.000	0.000	0.000
79	B	564	PRO	0	0.004	0.003	22.665	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	565	SER	0	0.020	0.014	23.199	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	566	GLY	0	0.008	0.005	22.207	0.007	0.007	0.000	0.000	0.000	0.000
82	B	567	SER	0	0.011	-0.010	20.169	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	568	GLN	0	-0.047	-0.021	16.093	-0.026	-0.026	0.000	0.000	0.000	0.000
84	B	569	LEU	0	0.037	0.036	15.359	-0.024	-0.024	0.000	0.000	0.000	0.000
85	B	570	VAL	0	-0.013	-0.009	17.124	0.004	0.004	0.000	0.000	0.000	0.000
86	B	571	LEU	0	-0.001	0.016	17.585	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	572	LEU	0	-0.036	-0.015	16.905	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	573	LYS	1	0.925	0.984	20.311	0.040	0.040	0.000	0.000	0.000	0.000
89	B	574	LEU	0	-0.015	-0.006	18.826	-0.008	-0.008	0.000	0.000	0.000	0.000
90	B	575	GLU	-1	-0.931	-0.980	22.907	-0.042	-0.042	0.000	0.000	0.000	0.000
91	B	576	ARG	1	0.901	0.948	24.288	0.026	0.026	0.000	0.000	0.000	0.000
92	B	577	SER	0	-0.015	-0.002	24.044	-0.005	-0.005	0.000	0.000	0.000	0.000
93	B	578	VAL	0	-0.009	0.011	19.338	0.002	0.002	0.000	0.000	0.000	0.000
94	B	579	THR	0	-0.028	-0.017	22.577	0.004	0.004	0.000	0.000	0.000	0.000
95	B	580	LEU	0	0.013	0.013	20.132	0.004	0.004	0.000	0.000	0.000	0.000
96	B	581	ASN	0	0.041	0.008	20.079	0.007	0.007	0.000	0.000	0.000	0.000
97	B	582	GLN	0	0.027	0.010	19.772	0.001	0.001	0.000	0.000	0.000	0.000
98	B	583	ARG	1	0.879	0.946	14.392	-0.138	-0.138	0.000	0.000	0.000	0.000
99	B	584	VAL	0	-0.029	-0.003	15.369	0.004	0.004	0.000	0.000	0.000	0.000
100	B	585	ALA	0	0.025	0.009	15.975	-0.005	-0.005	0.000	0.000	0.000	0.000
101	B	586	LEU	0	-0.013	-0.003	16.034	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	587	ILE	0	-0.014	0.006	12.720	0.012	0.012	0.000	0.000	0.000	0.000
103	B	588	CYS	0	-0.033	-0.014	16.379	-0.016	-0.016	0.000	0.000	0.000	0.000
104	B	589	LEU	0	0.029	0.008	17.796	0.004	0.004	0.000	0.000	0.000	0.000
105	B	590	PRO	0	-0.003	0.014	18.324	0.001	0.001	0.000	0.000	0.000	0.000
106	B	591	PRO	0	0.006	-0.009	21.050	-0.009	-0.009	0.000	0.000	0.000	0.000
107	B	592	GLU	-1	-0.848	-0.955	23.843	0.004	0.004	0.000	0.000	0.000	0.000
108	B	593	TRP	0	-0.072	-0.039	24.662	0.002	0.002	0.000	0.000	0.000	0.000
109	B	594	TYR	0	-0.029	0.009	20.190	0.001	0.001	0.000	0.000	0.000	0.000
110	B	595	VAL	0	0.002	0.010	21.599	0.000	0.000	0.000	0.000	0.000	0.000
111	B	596	VAL	0	-0.015	-0.006	16.507	0.003	0.003	0.000	0.000	0.000	0.000
112	B	597	PRO	0	0.032	0.023	19.687	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	598	PRO	0	0.012	-0.006	18.664	0.017	0.017	0.000	0.000	0.000	0.000
114	B	599	GLY	0	-0.010	0.002	17.719	-0.008	-0.008	0.000	0.000	0.000	0.000
115	B	600	THR	0	-0.031	-0.025	15.573	0.008	0.008	0.000	0.000	0.000	0.000
116	B	601	LYS	1	0.852	0.922	12.807	-0.205	-0.205	0.000	0.000	0.000	0.000
117	B	602	CYS	0	-0.038	-0.026	10.765	0.011	0.011	0.000	0.000	0.000	0.000
118	B	603	GLU	-1	-0.840	-0.905	6.658	0.490	0.490	0.000	0.000	0.000	0.000
119	B	604	ILE	0	-0.050	-0.013	2.433	-0.929	-0.289	0.872	-0.287	-1.225	0.002
120	B	605	ALA	0	0.020	-0.010	2.708	-0.573	0.061	0.277	-0.291	-0.620	0.000
121	B	606	GLY	0	-0.011	-0.005	2.828	-0.794	-0.363	0.869	-0.189	-1.112	-0.001
122	B	607	TRP	0	-0.077	-0.042	3.063	0.913	1.404	0.161	-0.031	-0.621	-0.004
123	B	608	GLY	0	0.030	0.027	2.976	0.579	1.075	0.054	-0.183	-0.367	0.000
124	B	609	GLU	-1	-0.917	-0.969	3.083	-0.340	1.048	0.335	-0.723	-1.001	-0.005
125	B	610	THR	0	-0.012	-0.013	1.897	-6.147	-8.949	8.500	-3.218	-2.480	-0.024
126	B	611	LYS	1	0.875	0.934	3.971	1.275	1.425	0.000	-0.025	-0.125	0.000
127	B	612	GLY	0	0.025	0.014	7.189	0.174	0.174	0.000	0.000	0.000	0.000
128	B	613	THR	0	-0.049	-0.037	6.287	0.160	0.160	0.000	0.000	0.000	0.000
129	B	614	GLY	0	0.071	0.031	7.314	0.158	0.158	0.000	0.000	0.000	0.000
130	B	615	ASN	0	0.018	0.044	7.775	-0.134	-0.134	0.000	0.000	0.000	0.000
131	B	616	DAS	0	0.005	-0.001	4.601	0.635	0.806	-0.001	-0.010	-0.160	0.000
132	B	617	THR	0	-0.017	-0.028	6.730	-0.308	-0.308	0.000	0.000	0.000	0.000
133	B	618	VAL	0	-0.020	-0.006	7.444	-0.206	-0.206	0.000	0.000	0.000	0.000
134	B	619	LEU	0	-0.026	0.010	5.087	0.483	0.483	0.000	0.000	0.000	0.000
135	B	620	ASN	0	-0.008	-0.011	2.399	-2.254	-1.449	0.865	-0.498	-1.172	0.001
136	B	621	VAL	0	0.030	0.007	2.922	-2.514	-0.699	0.347	-0.803	-1.359	-0.008
137	B	622	ALA	0	0.029	0.005	2.823	-0.438	0.290	0.453	-0.282	-0.898	-0.001
138	B	623	LEU	0	-0.008	0.007	4.069	-0.278	-0.185	0.000	-0.001	-0.093	0.000
139	B	624	LEU	0	-0.029	-0.017	5.464	0.001	0.001	0.000	0.000	0.000	0.000
140	B	625	ASN	0	0.031	0.003	9.205	-0.065	-0.065	0.000	0.000	0.000	0.000
141	B	626	VAL	0	0.029	0.018	12.910	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	627	ILE	0	0.006	0.020	14.834	-0.009	-0.009	0.000	0.000	0.000	0.000
143	B	628	SER	0	0.030	0.021	17.309	-0.011	-0.011	0.000	0.000	0.000	0.000
144	B	629	ASN	0	0.057	-0.010	19.537	0.013	0.013	0.000	0.000	0.000	0.000
145	B	630	GLN	0	0.013	0.003	20.700	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	631	GLU	-1	-0.897	-0.947	19.749	0.084	0.084	0.000	0.000	0.000	0.000
147	B	632	CYS	0	-0.041	-0.022	13.677	-0.026	-0.026	0.000	0.000	0.000	0.000
148	B	633	ASN	0	0.010	0.003	18.880	-0.017	-0.017	0.000	0.000	0.000	0.000
149	B	634	ILE	0	0.049	0.042	21.813	-0.009	-0.009	0.000	0.000	0.000	0.000
150	B	635	LYS	1	0.868	0.917	17.300	-0.064	-0.064	0.000	0.000	0.000	0.000
151	B	636	HIS	0	-0.034	-0.021	14.791	-0.036	-0.036	0.000	0.000	0.000	0.000
152	B	637	ARG	1	0.896	0.941	20.271	0.015	0.015	0.000	0.000	0.000	0.000
153	B	638	GLY	0	0.040	0.020	23.661	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	639	ARG	1	0.817	0.920	18.322	0.061	0.061	0.000	0.000	0.000	0.000
155	B	640	VAL	0	-0.047	-0.023	17.822	-0.008	-0.008	0.000	0.000	0.000	0.000
156	B	641	ARG	1	0.949	0.972	20.443	0.070	0.070	0.000	0.000	0.000	0.000
157	B	642	GLU	-1	-0.871	-0.953	21.076	0.015	0.015	0.000	0.000	0.000	0.000
158	B	643	SER	0	-0.015	0.000	20.474	0.006	0.006	0.000	0.000	0.000	0.000
159	B	644	GLU	-1	-0.866	-0.922	16.897	-0.070	-0.070	0.000	0.000	0.000	0.000
160	B	645	MET	0	0.015	0.029	14.038	0.007	0.007	0.000	0.000	0.000	0.000
161	B	647	THR	0	0.051	0.032	9.941	0.024	0.024	0.000	0.000	0.000	0.000
162	B	648	GLU	-1	-0.889	-0.937	12.330	0.174	0.174	0.000	0.000	0.000	0.000
163	B	649	GLY	0	-0.054	-0.024	11.367	0.038	0.038	0.000	0.000	0.000	0.000
164	B	650	LEU	0	0.036	0.032	7.839	-0.019	-0.019	0.000	0.000	0.000	0.000
165	B	651	LEU	0	0.031	0.005	11.416	-0.054	-0.054	0.000	0.000	0.000	0.000
166	B	652	ALA	0	0.034	0.041	9.876	-0.051	-0.051	0.000	0.000	0.000	0.000
167	B	653	PRO	0	-0.010	-0.023	8.708	0.055	0.055	0.000	0.000	0.000	0.000
168	B	654	VAL	0	0.042	0.025	4.115	-0.155	-0.060	-0.001	-0.014	-0.080	0.000
169	B	655	GLY	0	-0.024	-0.020	3.424	-0.788	-0.365	0.012	-0.123	-0.311	0.001
170	B	656	ALA	0	-0.004	0.013	2.453	-1.126	0.604	2.728	-1.993	-2.465	-0.014
171	B	657	CYS	0	-0.018	0.005	3.215	0.171	0.469	0.019	0.117	-0.434	0.000
172	B	658	GLU	-1	-0.747	-0.869	5.198	-1.261	-1.160	-0.001	-0.001	-0.098	0.000
173	B	659	GLY	0	0.027	0.021	5.304	-0.819	-0.819	0.000	0.000	0.000	0.000
174	B	660	ASP	-1	-0.758	-0.883	2.132	-13.764	-12.231	7.234	-3.836	-4.930	-0.048
175	B	661	TYR	0	-0.097	-0.082	5.050	0.621	0.673	-0.001	-0.004	-0.047	0.000
176	B	662	GLY	0	0.013	-0.004	8.280	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	663	GLY	0	0.011	0.013	7.027	0.082	0.082	0.000	0.000	0.000	0.000
178	B	664	PRO	0	0.009	0.004	7.076	0.025	0.025	0.000	0.000	0.000	0.000
179	B	665	LEU	0	-0.020	0.004	7.214	0.105	0.105	0.000	0.000	0.000	0.000
180	B	666	ALA	0	-0.009	-0.009	9.290	-0.065	-0.065	0.000	0.000	0.000	0.000
181	B	668	PHE	0	0.039	0.031	14.027	-0.026	-0.026	0.000	0.000	0.000	0.000
182	B	669	THR	0	0.008	-0.009	16.213	0.002	0.002	0.000	0.000	0.000	0.000
183	B	670	HIS	0	-0.001	-0.004	19.639	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	671	ASN	0	-0.038	-0.019	21.955	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	672	SER	0	0.021	0.014	20.006	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	673	TRP	0	0.009	0.014	11.531	0.006	0.006	0.000	0.000	0.000	0.000
187	B	674	VAL	0	0.007	0.005	15.840	-0.018	-0.018	0.000	0.000	0.000	0.000
188	B	675	LEU	0	-0.027	-0.015	12.313	0.025	0.025	0.000	0.000	0.000	0.000
189	B	676	GLU	-1	-0.790	-0.933	13.973	0.064	0.064	0.000	0.000	0.000	0.000
190	B	677	GLY	0	0.000	-0.004	12.526	-0.016	-0.016	0.000	0.000	0.000	0.000
191	B	678	ILE	0	-0.064	-0.021	10.637	0.009	0.009	0.000	0.000	0.000	0.000
192	B	679	ILE	0	-0.019	0.002	4.278	-0.071	0.026	-0.001	-0.009	-0.087	0.000
193	B	680	ILE	0	0.007	0.007	8.486	-0.095	-0.095	0.000	0.000	0.000	0.000
194	B	681	PRO	0	0.027	0.023	10.061	0.004	0.004	0.000	0.000	0.000	0.000
195	B	682	ASN	0	-0.039	-0.020	10.779	0.137	0.137	0.000	0.000	0.000	0.000
196	B	683	ARG	1	0.918	0.962	12.596	0.074	0.074	0.000	0.000	0.000	0.000
197	B	684	VAL	0	-0.051	-0.032	12.555	-0.023	-0.023	0.000	0.000	0.000	0.000
198	B	686	ALA	0	0.034	0.029	5.536	-0.077	-0.077	0.000	0.000	0.000	0.000
199	B	687	ARG	1	0.961	0.979	7.672	0.106	0.106	0.000	0.000	0.000	0.000
200	B	688	SER	0	0.005	-0.016	11.454	0.049	0.049	0.000	0.000	0.000	0.000
201	B	689	ARG	1	0.902	0.942	13.041	-0.055	-0.055	0.000	0.000	0.000	0.000
202	B	690	TRP	0	-0.004	-0.015	13.110	-0.022	-0.022	0.000	0.000	0.000	0.000
203	B	691	PRO	0	0.003	0.010	11.886	0.018	0.018	0.000	0.000	0.000	0.000
204	B	692	ALA	0	0.030	0.036	8.737	-0.052	-0.052	0.000	0.000	0.000	0.000
205	B	693	VAL	0	-0.005	-0.016	10.794	0.024	0.024	0.000	0.000	0.000	0.000
206	B	694	PHE	0	0.044	0.022	7.239	-0.038	-0.038	0.000	0.000	0.000	0.000
207	B	695	THR	0	-0.015	-0.012	12.437	0.009	0.009	0.000	0.000	0.000	0.000
208	B	696	ARG	1	0.911	0.962	14.604	-0.024	-0.024	0.000	0.000	0.000	0.000
209	B	697	VAL	0	0.023	-0.003	15.119	-0.013	-0.013	0.000	0.000	0.000	0.000
210	B	698	SER	0	-0.006	-0.014	17.825	-0.009	-0.009	0.000	0.000	0.000	0.000
211	B	699	VAL	0	-0.018	-0.006	20.754	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	700	PHE	0	-0.001	0.001	19.521	-0.008	-0.008	0.000	0.000	0.000	0.000
213	B	701	VAL	0	0.012	0.005	21.205	-0.007	-0.007	0.000	0.000	0.000	0.000
214	B	702	ASP	-1	-0.781	-0.852	23.338	-0.013	-0.013	0.000	0.000	0.000	0.000
215	B	703	TRP	0	0.009	0.004	20.222	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	704	ILE	0	0.001	-0.006	19.443	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	705	HIS	0	0.043	0.009	23.620	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	706	LYS	1	0.800	0.891	26.442	0.013	0.013	0.000	0.000	0.000	0.000
219	B	707	VAL	0	-0.077	-0.024	24.712	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	708	MET	0	-0.105	-0.042	22.991	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:484:VAL)