FMO DATABASE

FMODB ID: YZLM2

Calculation Name: 2ASU-B-Xray372

Preferred Name: Hepatocyte growth factor-like protein

Target Type: SINGLE PROTEIN

Ligand Name:
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ligand 3-letter code:
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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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2762465.323635
FMO2-HF: Nuclear repulsion	2673648.109087
FMO2-HF: Total energy	-88817.214547
FMO2-MP2: Total energy	-89069.312372

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.
-28.12	-9.983	13.057	-11.076	-20.113	-0.085

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 : -0.012 / q_NPA : -0.010

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	0.008	-0.005	3.008	-1.144	0.930	0.212	-1.073	-1.213	-0.002
4	B	487	GLY	0	-0.013	0.007	2.735	-0.705	0.161	0.258	-0.431	-0.693	-0.001
5	B	488	HIS	0	-0.064	-0.033	3.492	-0.075	-0.068	0.016	0.141	-0.162	0.000
6	B	489	PRO	0	0.033	0.011	5.674	0.100	0.100	0.000	0.000	0.000	0.000
7	B	490	GLY	0	0.008	0.017	7.608	-0.179	-0.179	0.000	0.000	0.000	0.000
8	B	491	ASN	0	-0.069	-0.046	8.925	-0.011	-0.011	0.000	0.000	0.000	0.000
9	B	492	SER	0	0.071	0.011	7.696	-0.035	-0.035	0.000	0.000	0.000	0.000
10	B	493	PRO	0	0.010	0.017	9.679	-0.024	-0.024	0.000	0.000	0.000	0.000
11	B	494	TRP	0	0.052	0.038	9.669	-0.011	-0.011	0.000	0.000	0.000	0.000
12	B	495	THR	0	-0.044	-0.030	6.297	-0.061	-0.061	0.000	0.000	0.000	0.000
13	B	496	VAL	0	-0.046	-0.018	9.718	0.044	0.044	0.000	0.000	0.000	0.000
14	B	497	SER	0	-0.009	-0.024	9.907	-0.055	-0.055	0.000	0.000	0.000	0.000
15	B	498	LEU	0	-0.007	-0.004	11.015	0.058	0.058	0.000	0.000	0.000	0.000
16	B	499	ARG	1	0.813	0.888	11.690	-0.031	-0.031	0.000	0.000	0.000	0.000
17	B	500	ASN	0	0.025	-0.011	15.723	0.022	0.022	0.000	0.000	0.000	0.000
18	B	501	ARG	1	0.862	0.918	17.887	0.092	0.092	0.000	0.000	0.000	0.000
19	B	502	GLN	0	-0.040	-0.016	19.263	0.013	0.013	0.000	0.000	0.000	0.000
20	B	503	GLY	0	0.008	0.011	18.285	0.013	0.013	0.000	0.000	0.000	0.000
21	B	504	GLN	0	0.032	0.025	14.379	0.007	0.007	0.000	0.000	0.000	0.000
22	B	505	HIS	0	0.029	0.030	7.069	0.216	0.216	0.000	0.000	0.000	0.000
23	B	506	PHE	0	-0.041	-0.029	11.055	-0.015	-0.015	0.000	0.000	0.000	0.000
24	B	507	CYS	0	-0.043	0.016	9.258	-0.122	-0.122	0.000	0.000	0.000	0.000
25	B	508	GLY	0	0.049	0.040	7.981	0.063	0.063	0.000	0.000	0.000	0.000
26	B	509	GLY	0	0.018	-0.002	8.824	0.042	0.042	0.000	0.000	0.000	0.000
27	B	510	SER	0	0.011	0.005	10.528	0.017	0.017	0.000	0.000	0.000	0.000
28	B	511	LEU	0	-0.042	-0.021	12.690	0.000	0.000	0.000	0.000	0.000	0.000
29	B	512	VAL	0	0.017	0.007	15.706	0.010	0.010	0.000	0.000	0.000	0.000
30	B	513	LYS	1	0.856	0.902	18.386	0.017	0.017	0.000	0.000	0.000	0.000
31	B	514	GLU	-1	-0.766	-0.875	20.597	-0.013	-0.013	0.000	0.000	0.000	0.000
32	B	515	GLN	0	0.017	0.009	22.210	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	516	TRP	0	0.010	-0.002	21.047	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	517	ILE	0	0.005	0.008	14.834	0.005	0.005	0.000	0.000	0.000	0.000
35	B	518	LEU	0	0.021	0.022	15.261	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	519	THR	0	0.006	-0.009	12.391	-0.022	-0.022	0.000	0.000	0.000	0.000
37	B	520	ALA	0	0.072	0.041	11.763	0.027	0.027	0.000	0.000	0.000	0.000
38	B	521	ARG	1	0.824	0.893	13.708	0.154	0.154	0.000	0.000	0.000	0.000
39	B	522	GLN	0	0.018	-0.021	13.985	0.014	0.014	0.000	0.000	0.000	0.000
40	B	524	PHE	0	0.045	0.007	14.901	0.022	0.022	0.000	0.000	0.000	0.000
41	B	525	SER	0	0.016	0.003	18.685	0.002	0.002	0.000	0.000	0.000	0.000
42	B	526	SER	0	-0.015	-0.021	21.542	0.009	0.009	0.000	0.000	0.000	0.000
43	B	527	CYS	0	-0.061	-0.048	21.655	-0.018	-0.018	0.000	0.000	0.000	0.000
44	B	528	HIS	0	0.060	0.034	24.552	0.006	0.006	0.000	0.000	0.000	0.000
45	B	529	MET	0	-0.009	0.036	19.069	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	530	PRO	0	0.053	0.025	24.455	0.004	0.004	0.000	0.000	0.000	0.000
47	B	531	LEU	0	0.007	-0.004	20.170	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	532	THR	0	0.019	0.009	23.520	0.002	0.002	0.000	0.000	0.000	0.000
49	B	533	GLY	0	0.044	0.017	24.383	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	534	TYR	0	0.002	0.019	17.873	0.005	0.005	0.000	0.000	0.000	0.000
51	B	535	GLU	-1	-0.796	-0.881	18.695	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	536	VAL	0	0.002	0.004	14.438	-0.024	-0.024	0.000	0.000	0.000	0.000
53	B	537	TRP	0	-0.088	-0.059	14.304	0.023	0.023	0.000	0.000	0.000	0.000
54	B	538	LEU	0	0.034	0.009	13.593	-0.013	-0.013	0.000	0.000	0.000	0.000
55	B	539	GLY	0	0.088	0.037	14.491	0.009	0.009	0.000	0.000	0.000	0.000
56	B	540	THR	0	-0.025	-0.013	13.668	0.025	0.025	0.000	0.000	0.000	0.000
57	B	541	LEU	0	0.043	0.016	10.700	-0.017	-0.017	0.000	0.000	0.000	0.000
58	B	542	PHE	0	0.002	0.011	9.942	0.137	0.137	0.000	0.000	0.000	0.000
59	B	543	GLN	0	-0.004	0.007	7.406	-0.169	-0.169	0.000	0.000	0.000	0.000
60	B	544	ASN	0	-0.041	-0.027	10.811	-0.139	-0.139	0.000	0.000	0.000	0.000
61	B	545	PRO	0	0.003	0.021	14.141	0.012	0.012	0.000	0.000	0.000	0.000
62	B	546	GLN	0	0.010	-0.004	16.653	-0.033	-0.033	0.000	0.000	0.000	0.000
63	B	547	HIS	0	-0.017	-0.039	19.464	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	548	GLY	0	0.026	0.022	21.925	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	549	GLU	-1	-0.909	-0.943	17.747	0.154	0.154	0.000	0.000	0.000	0.000
66	B	550	PRO	0	0.018	0.003	21.204	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	551	SER	0	-0.033	-0.024	17.969	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	552	LEU	0	-0.081	-0.023	16.460	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	553	GLN	0	-0.015	-0.009	17.931	-0.018	-0.018	0.000	0.000	0.000	0.000
70	B	554	ARG	1	0.856	0.911	18.038	-0.013	-0.013	0.000	0.000	0.000	0.000
71	B	555	VAL	0	-0.010	-0.009	19.696	0.003	0.003	0.000	0.000	0.000	0.000
72	B	556	PRO	0	0.037	0.033	20.353	-0.011	-0.011	0.000	0.000	0.000	0.000
73	B	557	VAL	0	-0.014	-0.009	19.344	0.001	0.001	0.000	0.000	0.000	0.000
74	B	558	ALA	0	-0.002	0.008	22.151	0.002	0.002	0.000	0.000	0.000	0.000
75	B	559	LYS	1	0.934	0.963	24.142	0.053	0.053	0.000	0.000	0.000	0.000
76	B	560	MET	0	0.007	0.026	20.496	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	561	VAL	0	-0.017	-0.012	22.176	0.009	0.009	0.000	0.000	0.000	0.000
78	B	563	GLY	0	0.084	0.050	21.267	0.010	0.010	0.000	0.000	0.000	0.000
79	B	564	PRO	0	0.004	-0.001	22.496	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	565	SER	0	0.019	0.022	23.193	-0.012	-0.012	0.000	0.000	0.000	0.000
81	B	566	GLY	0	0.005	0.000	22.228	0.005	0.005	0.000	0.000	0.000	0.000
82	B	567	SER	0	0.002	-0.019	20.355	-0.009	-0.009	0.000	0.000	0.000	0.000
83	B	568	GLN	0	-0.051	-0.020	16.015	-0.028	-0.028	0.000	0.000	0.000	0.000
84	B	569	LEU	0	0.040	0.042	15.287	-0.024	-0.024	0.000	0.000	0.000	0.000
85	B	570	VAL	0	-0.031	-0.021	16.966	0.009	0.009	0.000	0.000	0.000	0.000
86	B	571	LEU	0	-0.001	0.020	17.448	-0.006	-0.006	0.000	0.000	0.000	0.000
87	B	572	LEU	0	-0.024	-0.016	16.760	0.001	0.001	0.000	0.000	0.000	0.000
88	B	573	LYS	1	0.886	0.958	20.145	0.039	0.039	0.000	0.000	0.000	0.000
89	B	574	LEU	0	0.005	0.000	18.734	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	575	GLU	-1	-0.883	-0.951	22.783	-0.021	-0.021	0.000	0.000	0.000	0.000
91	B	576	ARG	1	0.854	0.921	24.210	0.011	0.011	0.000	0.000	0.000	0.000
92	B	577	SER	0	-0.016	-0.009	23.931	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	578	VAL	0	0.010	0.016	19.284	0.004	0.004	0.000	0.000	0.000	0.000
94	B	579	THR	0	-0.040	-0.019	22.436	0.000	0.000	0.000	0.000	0.000	0.000
95	B	580	LEU	0	0.020	0.011	20.113	0.005	0.005	0.000	0.000	0.000	0.000
96	B	581	ASN	0	0.034	0.007	19.814	0.007	0.007	0.000	0.000	0.000	0.000
97	B	582	GLN	0	0.032	0.007	19.375	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	583	ARG	1	0.883	0.956	14.547	-0.152	-0.152	0.000	0.000	0.000	0.000
99	B	584	VAL	0	-0.020	0.006	15.225	0.004	0.004	0.000	0.000	0.000	0.000
100	B	585	ALA	0	0.014	0.006	15.951	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	586	LEU	0	-0.001	0.002	15.993	-0.006	-0.006	0.000	0.000	0.000	0.000
102	B	587	ILE	0	-0.009	0.005	12.744	0.009	0.009	0.000	0.000	0.000	0.000
103	B	588	CYS	0	-0.029	-0.005	16.476	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	589	LEU	0	0.034	0.010	17.921	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	590	PRO	0	-0.016	0.013	18.239	0.005	0.005	0.000	0.000	0.000	0.000
106	B	591	PRO	0	0.016	-0.006	20.943	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	592	GLU	-1	-0.850	-0.945	23.740	-0.035	-0.035	0.000	0.000	0.000	0.000
108	B	593	TRP	0	-0.074	-0.046	25.049	0.001	0.001	0.000	0.000	0.000	0.000
109	B	594	TYR	0	-0.027	0.008	20.022	0.002	0.002	0.000	0.000	0.000	0.000
110	B	595	VAL	0	-0.002	0.004	21.486	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	596	VAL	0	0.011	0.004	16.395	0.004	0.004	0.000	0.000	0.000	0.000
112	B	597	PRO	0	0.027	0.023	19.624	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	598	PRO	0	0.026	0.008	18.627	0.005	0.005	0.000	0.000	0.000	0.000
114	B	599	GLY	0	-0.008	0.011	17.872	0.001	0.001	0.000	0.000	0.000	0.000
115	B	600	THR	0	-0.034	-0.032	15.647	0.009	0.009	0.000	0.000	0.000	0.000
116	B	601	LYS	1	0.846	0.914	12.957	-0.060	-0.060	0.000	0.000	0.000	0.000
117	B	602	CYS	0	-0.039	-0.017	10.509	0.008	0.008	0.000	0.000	0.000	0.000
118	B	603	GLU	-1	-0.809	-0.879	6.463	0.168	0.168	0.000	0.000	0.000	0.000
119	B	604	ILE	0	-0.053	-0.011	2.447	-0.744	-0.149	0.671	-0.240	-1.026	0.002
120	B	605	ALA	0	0.016	-0.004	2.775	-0.927	-0.164	0.223	-0.351	-0.636	-0.001
121	B	606	GLY	0	0.001	-0.001	2.848	-0.799	-0.235	0.809	-0.278	-1.095	-0.002
122	B	607	TRP	0	-0.063	-0.032	3.277	1.050	1.231	0.085	0.228	-0.494	-0.002
123	B	608	GLY	0	0.030	0.024	2.980	0.664	1.097	0.030	-0.157	-0.306	0.000
124	B	609	GLU	-1	-0.938	-0.988	3.156	0.119	1.349	0.212	-0.581	-0.861	-0.004
125	B	610	THR	0	-0.011	-0.019	2.206	-5.400	-4.557	3.209	-1.948	-2.103	-0.018
126	B	611	LYS	1	0.882	0.936	3.788	0.743	0.894	0.003	-0.017	-0.137	0.000
127	B	612	GLY	0	0.020	0.019	7.103	0.073	0.073	0.000	0.000	0.000	0.000
128	B	613	THR	0	-0.057	-0.039	6.380	0.078	0.078	0.000	0.000	0.000	0.000
129	B	614	GLY	0	0.093	0.043	6.944	0.044	0.044	0.000	0.000	0.000	0.000
130	B	615	ASN	0	0.017	0.039	7.426	0.003	0.003	0.000	0.000	0.000	0.000
131	B	616	DAS	0	0.010	-0.003	4.629	0.622	0.787	-0.001	-0.010	-0.153	0.000
132	B	617	THR	0	-0.001	-0.017	6.775	-0.412	-0.412	0.000	0.000	0.000	0.000
133	B	618	VAL	0	-0.017	-0.004	7.521	-0.308	-0.308	0.000	0.000	0.000	0.000
134	B	619	LEU	0	-0.014	0.018	5.092	0.666	0.666	0.000	0.000	0.000	0.000
135	B	620	ASN	0	-0.027	-0.018	2.555	-2.655	-1.709	0.801	-0.545	-1.202	0.002
136	B	621	VAL	0	0.030	0.002	2.972	-2.716	-0.908	0.355	-0.753	-1.410	-0.007
137	B	622	ALA	0	0.022	0.005	2.721	-0.591	0.168	0.905	-0.418	-1.246	-0.002
138	B	623	LEU	0	0.000	0.010	3.858	-0.186	-0.098	0.002	0.023	-0.113	0.000
139	B	624	LEU	0	-0.030	-0.014	5.982	0.001	0.001	0.000	0.000	0.000	0.000
140	B	625	ASN	0	0.024	-0.001	9.203	-0.018	-0.018	0.000	0.000	0.000	0.000
141	B	626	VAL	0	0.029	0.019	12.972	-0.007	-0.007	0.000	0.000	0.000	0.000
142	B	627	ILE	0	-0.019	0.006	14.895	0.001	0.001	0.000	0.000	0.000	0.000
143	B	628	SER	0	0.022	0.014	17.287	-0.006	-0.006	0.000	0.000	0.000	0.000
144	B	629	ASN	0	0.028	-0.010	19.665	0.002	0.002	0.000	0.000	0.000	0.000
145	B	630	GLN	0	0.019	0.009	20.656	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	631	GLU	-1	-0.838	-0.925	19.689	-0.013	-0.013	0.000	0.000	0.000	0.000
147	B	632	CYS	0	-0.074	-0.036	13.409	-0.029	-0.029	0.000	0.000	0.000	0.000
148	B	633	ASN	0	0.001	-0.013	18.868	-0.015	-0.015	0.000	0.000	0.000	0.000
149	B	634	ILE	0	0.039	0.040	21.821	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	635	LYS	1	0.871	0.931	17.249	0.040	0.040	0.000	0.000	0.000	0.000
151	B	636	HIS	0	-0.036	-0.028	14.785	-0.012	-0.012	0.000	0.000	0.000	0.000
152	B	637	ARG	1	0.929	0.969	20.271	0.059	0.059	0.000	0.000	0.000	0.000
153	B	638	GLY	0	0.028	0.015	23.792	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	639	ARG	1	0.812	0.905	17.971	0.115	0.115	0.000	0.000	0.000	0.000
155	B	640	VAL	0	-0.040	-0.007	17.654	-0.010	-0.010	0.000	0.000	0.000	0.000
156	B	641	ARG	1	0.898	0.928	20.361	0.112	0.112	0.000	0.000	0.000	0.000
157	B	642	GLU	-1	-0.839	-0.935	21.026	-0.045	-0.045	0.000	0.000	0.000	0.000
158	B	643	SER	0	-0.001	0.003	20.910	0.005	0.005	0.000	0.000	0.000	0.000
159	B	644	GLU	-1	-0.835	-0.885	17.135	-0.129	-0.129	0.000	0.000	0.000	0.000
160	B	645	MET	0	0.023	0.030	14.095	0.013	0.013	0.000	0.000	0.000	0.000
161	B	647	THR	0	0.057	0.037	9.864	0.014	0.014	0.000	0.000	0.000	0.000
162	B	648	GLU	-1	-0.882	-0.941	12.276	0.018	0.018	0.000	0.000	0.000	0.000
163	B	649	GLY	0	-0.036	-0.012	11.170	0.007	0.007	0.000	0.000	0.000	0.000
164	B	650	LEU	0	0.031	0.019	8.131	-0.007	-0.007	0.000	0.000	0.000	0.000
165	B	651	LEU	0	0.056	0.016	11.612	-0.031	-0.031	0.000	0.000	0.000	0.000
166	B	652	ALA	0	0.030	0.039	10.143	-0.017	-0.017	0.000	0.000	0.000	0.000
167	B	653	PRO	0	-0.020	-0.029	9.048	0.016	0.016	0.000	0.000	0.000	0.000
168	B	654	VAL	0	0.024	0.021	4.435	-0.118	-0.060	-0.001	-0.007	-0.050	0.000
169	B	655	GLY	0	-0.031	-0.027	3.773	-0.358	-0.039	0.005	-0.080	-0.243	0.000
170	B	656	ALA	0	0.029	0.028	2.348	-2.254	-0.217	1.791	-1.798	-2.030	-0.009
171	B	657	CYS	0	-0.057	-0.023	3.373	0.425	0.450	0.022	0.416	-0.463	0.000
172	B	658	GLU	-1	-0.748	-0.849	5.067	-1.022	-0.924	-0.001	-0.001	-0.096	0.000
173	B	659	GLY	0	0.045	0.026	5.522	-0.582	-0.582	0.000	0.000	0.000	0.000
174	B	660	ASP	-1	-0.759	-0.888	2.397	-12.777	-8.810	3.452	-3.179	-4.240	-0.041
175	B	661	TYR	0	-0.088	-0.079	5.306	0.437	0.473	-0.001	-0.002	-0.033	0.000
176	B	662	GLY	0	0.012	-0.011	8.384	0.032	0.032	0.000	0.000	0.000	0.000
177	B	663	GLY	0	0.010	0.013	6.676	0.085	0.085	0.000	0.000	0.000	0.000
178	B	664	PRO	0	0.006	0.002	6.815	0.019	0.019	0.000	0.000	0.000	0.000
179	B	665	LEU	0	-0.037	-0.016	7.357	0.019	0.019	0.000	0.000	0.000	0.000
180	B	666	ALA	0	-0.001	0.001	9.267	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	668	PHE	0	0.027	0.019	13.680	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	669	THR	0	0.013	-0.005	16.018	0.001	0.001	0.000	0.000	0.000	0.000
183	B	670	HIS	0	-0.003	-0.007	19.588	0.001	0.001	0.000	0.000	0.000	0.000
184	B	671	ASN	0	-0.020	0.004	21.713	0.001	0.001	0.000	0.000	0.000	0.000
185	B	672	SER	0	-0.008	-0.012	19.916	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	673	TRP	0	0.020	0.017	11.370	0.001	0.001	0.000	0.000	0.000	0.000
187	B	674	VAL	0	0.011	0.000	15.661	-0.007	-0.007	0.000	0.000	0.000	0.000
188	B	675	LEU	0	-0.025	-0.005	12.340	0.004	0.004	0.000	0.000	0.000	0.000
189	B	676	GLU	-1	-0.801	-0.941	14.642	-0.026	-0.026	0.000	0.000	0.000	0.000
190	B	677	GLY	0	0.008	-0.004	13.097	-0.006	-0.006	0.000	0.000	0.000	0.000
191	B	678	ILE	0	-0.053	-0.010	10.522	0.004	0.004	0.000	0.000	0.000	0.000
192	B	679	ILE	0	-0.028	0.004	4.043	-0.109	0.015	0.000	-0.015	-0.108	0.000
193	B	680	ILE	0	0.023	0.013	8.286	-0.044	-0.044	0.000	0.000	0.000	0.000
194	B	681	PRO	0	0.016	0.021	9.887	-0.024	-0.024	0.000	0.000	0.000	0.000
195	B	682	ASN	0	-0.043	-0.030	10.524	0.114	0.114	0.000	0.000	0.000	0.000
196	B	683	ARG	1	0.899	0.954	12.490	0.127	0.127	0.000	0.000	0.000	0.000
197	B	684	VAL	0	-0.049	-0.033	12.395	0.006	0.006	0.000	0.000	0.000	0.000
198	B	686	ALA	0	0.061	0.036	5.741	-0.062	-0.062	0.000	0.000	0.000	0.000
199	B	687	ARG	1	0.926	0.967	7.846	0.207	0.207	0.000	0.000	0.000	0.000
200	B	688	SER	0	0.012	-0.011	11.693	0.033	0.033	0.000	0.000	0.000	0.000
201	B	689	ARG	1	0.933	0.961	13.140	0.052	0.052	0.000	0.000	0.000	0.000
202	B	690	TRP	0	-0.032	-0.028	13.427	0.009	0.009	0.000	0.000	0.000	0.000
203	B	691	PRO	0	0.003	0.006	12.119	-0.004	-0.004	0.000	0.000	0.000	0.000
204	B	692	ALA	0	0.031	0.036	8.668	-0.030	-0.030	0.000	0.000	0.000	0.000
205	B	693	VAL	0	-0.002	-0.014	10.636	0.030	0.030	0.000	0.000	0.000	0.000
206	B	694	PHE	0	0.042	0.019	7.469	-0.041	-0.041	0.000	0.000	0.000	0.000
207	B	695	THR	0	-0.012	-0.018	12.687	0.024	0.024	0.000	0.000	0.000	0.000
208	B	696	ARG	1	0.886	0.941	14.774	0.047	0.047	0.000	0.000	0.000	0.000
209	B	697	VAL	0	0.025	0.006	15.410	0.000	0.000	0.000	0.000	0.000	0.000
210	B	698	SER	0	-0.005	-0.012	18.134	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	699	VAL	0	-0.036	-0.013	21.084	0.004	0.004	0.000	0.000	0.000	0.000
212	B	700	PHE	0	-0.009	-0.014	19.738	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	701	VAL	0	0.031	0.016	21.196	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	702	ASP	-1	-0.786	-0.856	23.264	-0.035	-0.035	0.000	0.000	0.000	0.000
215	B	703	TRP	0	-0.010	0.000	20.020	0.000	0.000	0.000	0.000	0.000	0.000
216	B	704	ILE	0	0.011	0.000	19.334	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	705	HIS	0	0.039	0.011	23.394	0.001	0.001	0.000	0.000	0.000	0.000
218	B	706	LYS	1	0.810	0.889	26.282	0.036	0.036	0.000	0.000	0.000	0.000
219	B	707	VAL	0	-0.064	-0.017	24.605	0.001	0.001	0.000	0.000	0.000	0.000
220	B	708	MET	0	-0.097	-0.047	22.768	0.004	0.004	0.000	0.000	0.000	0.000

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