FMO DATABASE

FMODB ID: 4978N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2757140.305353
FMO2-HF: Nuclear repulsion	2668324.423331
FMO2-HF: Total energy	-88815.882022
FMO2-MP2: Total energy	-89068.018707

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.
-25.561	-13.224	22.464	-13.09	-21.709	-0.08

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 : -0.027 / q_NPA : -0.002

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	0.035	-0.004	3.001	-2.735	0.272	0.320	-1.541	-1.786	0.004
4	B	487	GLY	0	-0.026	0.007	2.739	-0.958	-0.080	0.336	-0.447	-0.767	-0.001
5	B	488	HIS	0	-0.042	-0.022	3.482	0.051	0.002	0.012	0.195	-0.157	0.000
6	B	489	PRO	0	0.048	0.017	5.962	-0.197	-0.197	0.000	0.000	0.000	0.000
7	B	490	GLY	0	0.003	0.012	7.689	0.046	0.046	0.000	0.000	0.000	0.000
8	B	491	ASN	0	-0.070	-0.043	8.772	-0.085	-0.085	0.000	0.000	0.000	0.000
9	B	492	SER	0	0.118	0.066	7.715	-0.007	-0.007	0.000	0.000	0.000	0.000
10	B	493	PRO	0	0.001	0.003	9.769	-0.061	-0.061	0.000	0.000	0.000	0.000
11	B	494	TRP	0	0.066	0.041	10.320	0.032	0.032	0.000	0.000	0.000	0.000
12	B	495	THR	0	-0.040	-0.024	6.743	-0.031	-0.031	0.000	0.000	0.000	0.000
13	B	496	VAL	0	-0.040	-0.012	10.047	0.045	0.045	0.000	0.000	0.000	0.000
14	B	497	SER	0	-0.020	-0.032	10.102	-0.088	-0.088	0.000	0.000	0.000	0.000
15	B	498	LEU	0	-0.030	-0.020	11.312	0.137	0.137	0.000	0.000	0.000	0.000
16	B	499	ARG	1	0.843	0.898	11.950	0.342	0.342	0.000	0.000	0.000	0.000
17	B	500	ASN	0	0.017	-0.004	15.923	0.033	0.033	0.000	0.000	0.000	0.000
18	B	501	ARG	1	0.877	0.929	18.158	0.142	0.142	0.000	0.000	0.000	0.000
19	B	502	GLN	0	-0.031	-0.014	19.306	0.019	0.019	0.000	0.000	0.000	0.000
20	B	503	GLY	0	0.045	0.035	18.709	0.012	0.012	0.000	0.000	0.000	0.000
21	B	504	GLN	0	-0.021	-0.014	14.460	-0.023	-0.023	0.000	0.000	0.000	0.000
22	B	505	HIS	0	0.014	0.024	7.235	0.241	0.241	0.000	0.000	0.000	0.000
23	B	506	PHE	0	-0.034	-0.026	11.055	0.047	0.047	0.000	0.000	0.000	0.000
24	B	507	CYS	0	-0.028	0.016	9.228	-0.039	-0.039	0.000	0.000	0.000	0.000
25	B	508	GLY	0	0.047	0.046	8.002	-0.013	-0.013	0.000	0.000	0.000	0.000
26	B	509	GLY	0	0.021	0.000	8.917	0.165	0.165	0.000	0.000	0.000	0.000
27	B	510	SER	0	0.016	0.010	10.768	-0.070	-0.070	0.000	0.000	0.000	0.000
28	B	511	LEU	0	-0.032	-0.010	12.887	0.046	0.046	0.000	0.000	0.000	0.000
29	B	512	VAL	0	0.013	-0.004	15.865	0.015	0.015	0.000	0.000	0.000	0.000
30	B	513	LYS	1	0.956	0.984	18.492	0.149	0.149	0.000	0.000	0.000	0.000
31	B	514	GLU	-1	-0.817	-0.912	20.736	-0.158	-0.158	0.000	0.000	0.000	0.000
32	B	515	GLN	0	-0.015	-0.015	22.151	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	516	TRP	0	-0.003	-0.014	20.953	0.004	0.004	0.000	0.000	0.000	0.000
34	B	517	ILE	0	0.015	0.012	14.674	-0.012	-0.012	0.000	0.000	0.000	0.000
35	B	518	LEU	0	-0.010	0.006	15.581	0.023	0.023	0.000	0.000	0.000	0.000
36	B	519	THR	0	0.010	-0.013	12.388	-0.048	-0.048	0.000	0.000	0.000	0.000
37	B	520	ALA	0	0.062	0.037	12.200	0.055	0.055	0.000	0.000	0.000	0.000
38	B	521	ARG	1	0.882	0.929	14.147	0.192	0.192	0.000	0.000	0.000	0.000
39	B	522	GLN	0	-0.001	-0.031	14.046	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	524	PHE	0	0.017	0.005	14.637	0.021	0.021	0.000	0.000	0.000	0.000
41	B	525	SER	0	0.029	-0.002	18.415	0.009	0.009	0.000	0.000	0.000	0.000
42	B	526	SER	0	-0.031	-0.029	21.018	0.018	0.018	0.000	0.000	0.000	0.000
43	B	527	CYS	0	-0.068	-0.054	22.155	-0.033	-0.033	0.000	0.000	0.000	0.000
44	B	528	HIS	0	0.045	0.026	24.869	0.001	0.001	0.000	0.000	0.000	0.000
45	B	529	MET	0	-0.020	0.030	19.170	0.005	0.005	0.000	0.000	0.000	0.000
46	B	530	PRO	0	0.045	0.013	24.673	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	531	LEU	0	0.001	-0.006	20.825	-0.007	-0.007	0.000	0.000	0.000	0.000
48	B	532	THR	0	0.062	0.019	24.028	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	533	GLY	0	0.025	0.003	24.343	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	534	TYR	0	-0.015	0.021	18.060	0.002	0.002	0.000	0.000	0.000	0.000
51	B	535	GLU	-1	-0.850	-0.928	19.033	-0.162	-0.162	0.000	0.000	0.000	0.000
52	B	536	VAL	0	0.002	0.003	14.988	-0.038	-0.038	0.000	0.000	0.000	0.000
53	B	537	TRP	0	-0.051	-0.038	14.650	0.042	0.042	0.000	0.000	0.000	0.000
54	B	538	LEU	0	0.042	0.012	13.880	-0.072	-0.072	0.000	0.000	0.000	0.000
55	B	539	GLY	0	0.085	0.040	14.544	0.037	0.037	0.000	0.000	0.000	0.000
56	B	540	THR	0	-0.019	0.009	13.356	0.049	0.049	0.000	0.000	0.000	0.000
57	B	541	LEU	0	0.043	0.017	10.498	-0.070	-0.070	0.000	0.000	0.000	0.000
58	B	542	PHE	0	0.016	0.010	10.273	-0.050	-0.050	0.000	0.000	0.000	0.000
59	B	543	GLN	0	0.026	0.024	7.681	-0.045	-0.045	0.000	0.000	0.000	0.000
60	B	544	ASN	0	0.001	-0.003	10.840	-0.072	-0.072	0.000	0.000	0.000	0.000
61	B	545	PRO	0	-0.010	0.018	14.337	0.036	0.036	0.000	0.000	0.000	0.000
62	B	546	GLN	0	0.001	0.002	16.770	0.013	0.013	0.000	0.000	0.000	0.000
63	B	547	HIS	0	0.002	-0.025	19.926	0.002	0.002	0.000	0.000	0.000	0.000
64	B	548	GLY	0	-0.018	-0.002	22.213	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	549	GLU	-1	-0.914	-0.947	18.525	-0.089	-0.089	0.000	0.000	0.000	0.000
66	B	550	PRO	0	0.022	0.008	21.906	-0.013	-0.013	0.000	0.000	0.000	0.000
67	B	551	SER	0	-0.049	-0.044	17.892	0.004	0.004	0.000	0.000	0.000	0.000
68	B	552	LEU	0	-0.080	-0.024	16.789	-0.025	-0.025	0.000	0.000	0.000	0.000
69	B	553	GLN	0	0.025	0.018	18.477	0.023	0.023	0.000	0.000	0.000	0.000
70	B	554	ARG	1	0.911	0.945	18.480	0.124	0.124	0.000	0.000	0.000	0.000
71	B	555	VAL	0	-0.043	-0.023	19.894	0.025	0.025	0.000	0.000	0.000	0.000
72	B	556	PRO	0	0.063	0.043	20.703	-0.024	-0.024	0.000	0.000	0.000	0.000
73	B	557	VAL	0	-0.011	0.001	19.520	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	558	ALA	0	0.031	0.019	22.383	0.013	0.013	0.000	0.000	0.000	0.000
75	B	559	LYS	1	0.909	0.949	24.191	0.135	0.135	0.000	0.000	0.000	0.000
76	B	560	MET	0	0.005	0.022	20.839	-0.014	-0.014	0.000	0.000	0.000	0.000
77	B	561	VAL	0	-0.024	-0.008	22.563	0.018	0.018	0.000	0.000	0.000	0.000
78	B	563	GLY	0	0.073	0.040	21.671	0.011	0.011	0.000	0.000	0.000	0.000
79	B	564	PRO	0	-0.001	0.001	22.839	0.006	0.006	0.000	0.000	0.000	0.000
80	B	565	SER	0	0.017	0.011	23.347	-0.012	-0.012	0.000	0.000	0.000	0.000
81	B	566	GLY	0	0.012	0.005	22.328	0.005	0.005	0.000	0.000	0.000	0.000
82	B	567	SER	0	0.016	-0.005	20.311	-0.010	-0.010	0.000	0.000	0.000	0.000
83	B	568	GLN	0	-0.048	-0.023	16.221	-0.031	-0.031	0.000	0.000	0.000	0.000
84	B	569	LEU	0	0.035	0.037	15.628	-0.040	-0.040	0.000	0.000	0.000	0.000
85	B	570	VAL	0	-0.015	-0.010	17.325	0.030	0.030	0.000	0.000	0.000	0.000
86	B	571	LEU	0	0.003	0.015	17.791	-0.030	-0.030	0.000	0.000	0.000	0.000
87	B	572	LEU	0	-0.035	-0.015	16.902	0.017	0.017	0.000	0.000	0.000	0.000
88	B	573	LYS	1	0.951	0.993	20.348	0.124	0.124	0.000	0.000	0.000	0.000
89	B	574	LEU	0	-0.009	-0.003	19.034	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	575	GLU	-1	-0.948	-0.985	22.977	-0.116	-0.116	0.000	0.000	0.000	0.000
91	B	576	ARG	1	0.928	0.960	24.667	0.148	0.148	0.000	0.000	0.000	0.000
92	B	577	SER	0	-0.037	-0.013	24.121	-0.013	-0.013	0.000	0.000	0.000	0.000
93	B	578	VAL	0	-0.007	0.004	19.386	0.008	0.008	0.000	0.000	0.000	0.000
94	B	579	THR	0	-0.042	-0.023	22.654	0.012	0.012	0.000	0.000	0.000	0.000
95	B	580	LEU	0	0.021	0.009	20.328	-0.014	-0.014	0.000	0.000	0.000	0.000
96	B	581	ASN	0	0.045	0.011	20.139	0.004	0.004	0.000	0.000	0.000	0.000
97	B	582	GLN	0	0.026	0.009	19.788	-0.018	-0.018	0.000	0.000	0.000	0.000
98	B	583	ARG	1	0.878	0.942	14.037	0.192	0.192	0.000	0.000	0.000	0.000
99	B	584	VAL	0	-0.024	0.001	15.431	-0.042	-0.042	0.000	0.000	0.000	0.000
100	B	585	ALA	0	0.031	0.012	16.063	0.030	0.030	0.000	0.000	0.000	0.000
101	B	586	LEU	0	0.007	0.007	16.133	-0.031	-0.031	0.000	0.000	0.000	0.000
102	B	587	ILE	0	-0.021	0.003	12.740	0.008	0.008	0.000	0.000	0.000	0.000
103	B	588	CYS	0	-0.022	-0.009	16.477	0.009	0.009	0.000	0.000	0.000	0.000
104	B	589	LEU	0	0.008	-0.003	17.899	-0.015	-0.015	0.000	0.000	0.000	0.000
105	B	590	PRO	0	0.008	0.019	18.407	0.013	0.013	0.000	0.000	0.000	0.000
106	B	591	PRO	0	0.005	-0.007	21.148	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	592	GLU	-1	-0.864	-0.969	23.828	-0.084	-0.084	0.000	0.000	0.000	0.000
108	B	593	TRP	0	-0.039	-0.018	24.667	0.005	0.005	0.000	0.000	0.000	0.000
109	B	594	TYR	0	-0.023	0.007	20.445	0.009	0.009	0.000	0.000	0.000	0.000
110	B	595	VAL	0	0.004	0.005	21.525	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	596	VAL	0	-0.019	-0.006	16.814	0.006	0.006	0.000	0.000	0.000	0.000
112	B	597	PRO	0	0.014	0.015	19.809	0.006	0.006	0.000	0.000	0.000	0.000
113	B	598	PRO	0	0.014	-0.009	18.843	0.002	0.002	0.000	0.000	0.000	0.000
114	B	599	GLY	0	-0.002	0.006	17.850	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	600	THR	0	-0.041	-0.031	15.764	0.003	0.003	0.000	0.000	0.000	0.000
116	B	601	LYS	1	0.886	0.955	12.887	-0.037	-0.037	0.000	0.000	0.000	0.000
117	B	602	CYS	0	-0.037	-0.024	10.882	0.009	0.009	0.000	0.000	0.000	0.000
118	B	603	GLU	-1	-0.911	-0.957	6.739	-0.223	-0.223	0.000	0.000	0.000	0.000
119	B	604	ILE	0	-0.045	-0.006	2.733	-0.993	-0.135	0.538	-0.249	-1.147	0.002
120	B	605	ALA	0	0.017	-0.016	2.737	-0.621	-0.042	0.235	-0.255	-0.560	0.000
121	B	606	GLY	0	-0.015	-0.006	2.915	-0.253	0.334	0.570	-0.182	-0.975	-0.001
122	B	607	TRP	0	-0.097	-0.053	3.216	-1.498	-0.765	0.100	-0.251	-0.581	-0.004
123	B	608	GLY	0	0.016	0.021	3.048	1.192	1.705	0.059	-0.178	-0.393	0.000
124	B	609	GLU	-1	-0.937	-0.980	3.367	2.958	3.838	0.283	-0.430	-0.733	-0.001
125	B	610	THR	0	-0.004	-0.023	2.736	1.777	2.437	2.058	-0.933	-1.784	-0.003
126	B	611	LYS	1	0.914	0.959	4.743	-1.822	-1.702	-0.001	-0.024	-0.095	0.000
127	B	612	GLY	0	0.026	0.015	8.103	-0.185	-0.185	0.000	0.000	0.000	0.000
128	B	613	THR	0	-0.059	-0.038	5.892	-0.152	-0.152	0.000	0.000	0.000	0.000
129	B	614	GLY	0	0.074	0.032	7.200	-0.120	-0.120	0.000	0.000	0.000	0.000
130	B	615	ASN	0	0.037	0.060	8.108	0.176	0.176	0.000	0.000	0.000	0.000
131	B	616	DAS	0	-0.010	-0.011	4.052	-0.186	0.004	0.000	-0.027	-0.163	0.000
132	B	617	THR	0	-0.042	-0.039	6.881	-0.347	-0.347	0.000	0.000	0.000	0.000
133	B	618	VAL	0	-0.008	0.005	7.217	-0.134	-0.134	0.000	0.000	0.000	0.000
134	B	619	LEU	0	-0.025	0.007	5.303	-0.010	-0.010	0.000	0.000	0.000	0.000
135	B	620	ASN	0	-0.011	-0.011	2.166	-0.684	-0.083	1.631	-0.723	-1.508	0.001
136	B	621	VAL	0	0.029	0.010	2.865	-3.171	-1.294	0.421	-0.864	-1.434	-0.009
137	B	622	ALA	0	0.026	0.000	2.633	-0.252	0.464	0.519	-0.291	-0.944	-0.001
138	B	623	LEU	0	0.002	0.014	4.074	-0.249	-0.153	0.001	-0.005	-0.092	0.000
139	B	624	LEU	0	-0.038	-0.021	5.820	0.075	0.075	0.000	0.000	0.000	0.000
140	B	625	ASN	0	0.026	-0.002	9.316	-0.062	-0.062	0.000	0.000	0.000	0.000
141	B	626	VAL	0	0.028	0.018	13.006	0.011	0.011	0.000	0.000	0.000	0.000
142	B	627	ILE	0	0.007	0.019	15.012	0.009	0.009	0.000	0.000	0.000	0.000
143	B	628	SER	0	0.034	0.017	17.474	-0.014	-0.014	0.000	0.000	0.000	0.000
144	B	629	ASN	0	0.076	0.006	19.694	0.008	0.008	0.000	0.000	0.000	0.000
145	B	630	GLN	0	-0.004	-0.006	20.938	0.006	0.006	0.000	0.000	0.000	0.000
146	B	631	GLU	-1	-0.918	-0.948	19.573	0.041	0.041	0.000	0.000	0.000	0.000
147	B	632	CYS	0	-0.032	-0.012	13.939	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	633	ASN	0	0.023	0.005	19.057	0.005	0.005	0.000	0.000	0.000	0.000
149	B	634	ILE	0	0.049	0.043	22.005	0.000	0.000	0.000	0.000	0.000	0.000
150	B	635	LYS	1	0.865	0.911	17.483	-0.088	-0.088	0.000	0.000	0.000	0.000
151	B	636	HIS	0	-0.067	-0.042	15.058	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	637	ARG	1	0.881	0.935	20.441	-0.031	-0.031	0.000	0.000	0.000	0.000
153	B	638	GLY	0	0.043	0.021	23.861	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	639	ARG	1	0.846	0.940	18.370	0.012	0.012	0.000	0.000	0.000	0.000
155	B	640	VAL	0	-0.032	-0.011	18.195	-0.009	-0.009	0.000	0.000	0.000	0.000
156	B	641	ARG	1	0.977	0.979	20.412	0.078	0.078	0.000	0.000	0.000	0.000
157	B	642	GLU	-1	-0.884	-0.955	21.056	-0.049	-0.049	0.000	0.000	0.000	0.000
158	B	643	SER	0	-0.027	-0.007	20.280	0.001	0.001	0.000	0.000	0.000	0.000
159	B	644	GLU	-1	-0.877	-0.925	16.821	-0.122	-0.122	0.000	0.000	0.000	0.000
160	B	645	MET	0	-0.003	0.008	14.083	0.011	0.011	0.000	0.000	0.000	0.000
161	B	647	THR	0	0.047	0.030	10.155	-0.008	-0.008	0.000	0.000	0.000	0.000
162	B	648	GLU	-1	-0.891	-0.958	12.513	0.113	0.113	0.000	0.000	0.000	0.000
163	B	649	GLY	0	-0.051	-0.016	11.420	0.027	0.027	0.000	0.000	0.000	0.000
164	B	650	LEU	0	0.030	0.028	8.120	-0.015	-0.015	0.000	0.000	0.000	0.000
165	B	651	LEU	0	0.026	0.002	11.326	0.001	0.001	0.000	0.000	0.000	0.000
166	B	652	ALA	0	0.032	0.026	9.864	-0.009	-0.009	0.000	0.000	0.000	0.000
167	B	653	PRO	0	-0.005	-0.021	8.633	-0.011	-0.011	0.000	0.000	0.000	0.000
168	B	654	VAL	0	0.045	0.030	4.255	-0.009	0.085	-0.001	-0.013	-0.081	0.000
169	B	655	GLY	0	-0.025	-0.022	3.277	-0.725	-0.323	0.012	-0.121	-0.294	0.000
170	B	656	ALA	0	0.003	0.016	2.445	-1.523	0.511	2.497	-2.056	-2.475	-0.015
171	B	657	CYS	0	-0.049	-0.013	3.239	0.560	0.869	0.019	0.096	-0.424	0.000
172	B	658	GLU	-1	-0.781	-0.899	5.126	-1.193	-1.109	-0.001	-0.002	-0.081	0.000
173	B	659	GLY	0	0.026	0.017	4.963	-0.350	-0.319	-0.001	-0.001	-0.029	0.000
174	B	660	ASP	-1	-0.751	-0.882	1.890	-15.125	-18.119	12.859	-4.781	-5.084	-0.052
175	B	661	TYR	0	-0.062	-0.042	5.275	0.484	0.530	-0.001	-0.001	-0.044	0.000
176	B	662	GLY	0	0.015	-0.003	8.524	-0.015	-0.015	0.000	0.000	0.000	0.000
177	B	663	GLY	0	0.006	0.012	7.197	0.084	0.084	0.000	0.000	0.000	0.000
178	B	664	PRO	0	0.006	0.001	7.262	0.130	0.130	0.000	0.000	0.000	0.000
179	B	665	LEU	0	-0.017	0.010	7.333	-0.032	-0.032	0.000	0.000	0.000	0.000
180	B	666	ALA	0	-0.018	-0.017	9.348	0.026	0.026	0.000	0.000	0.000	0.000
181	B	668	PHE	0	0.036	0.029	14.065	-0.007	-0.007	0.000	0.000	0.000	0.000
182	B	669	THR	0	0.016	-0.008	16.356	0.016	0.016	0.000	0.000	0.000	0.000
183	B	670	HIS	0	-0.004	-0.002	19.819	-0.010	-0.010	0.000	0.000	0.000	0.000
184	B	671	ASN	0	-0.045	-0.025	22.056	0.000	0.000	0.000	0.000	0.000	0.000
185	B	672	SER	0	0.022	0.015	20.029	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	673	TRP	0	0.014	0.019	11.823	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	674	VAL	0	0.008	0.003	15.915	-0.010	-0.010	0.000	0.000	0.000	0.000
188	B	675	LEU	0	-0.022	-0.011	12.353	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	676	GLU	-1	-0.813	-0.941	14.069	-0.103	-0.103	0.000	0.000	0.000	0.000
190	B	677	GLY	0	0.003	-0.009	12.508	0.023	0.023	0.000	0.000	0.000	0.000
191	B	678	ILE	0	-0.058	-0.017	10.746	-0.037	-0.037	0.000	0.000	0.000	0.000
192	B	679	ILE	0	-0.015	0.001	4.414	0.017	0.102	-0.001	-0.006	-0.078	0.000
193	B	680	ILE	0	-0.012	-0.004	8.594	-0.060	-0.060	0.000	0.000	0.000	0.000
194	B	681	PRO	0	0.043	0.026	10.164	0.010	0.010	0.000	0.000	0.000	0.000
195	B	682	ASN	0	-0.025	-0.010	10.901	0.108	0.108	0.000	0.000	0.000	0.000
196	B	683	ARG	1	0.928	0.964	12.608	-0.016	-0.016	0.000	0.000	0.000	0.000
197	B	684	VAL	0	-0.052	-0.031	12.463	0.013	0.013	0.000	0.000	0.000	0.000
198	B	686	ALA	0	0.042	0.033	5.579	0.053	0.053	0.000	0.000	0.000	0.000
199	B	687	ARG	1	0.959	0.979	7.676	-0.120	-0.120	0.000	0.000	0.000	0.000
200	B	688	SER	0	0.005	-0.003	11.458	-0.033	-0.033	0.000	0.000	0.000	0.000
201	B	689	ARG	1	0.916	0.948	12.929	-0.175	-0.175	0.000	0.000	0.000	0.000
202	B	690	TRP	0	-0.035	-0.026	13.133	-0.027	-0.027	0.000	0.000	0.000	0.000
203	B	691	PRO	0	0.010	0.013	11.956	0.023	0.023	0.000	0.000	0.000	0.000
204	B	692	ALA	0	0.039	0.040	8.918	-0.013	-0.013	0.000	0.000	0.000	0.000
205	B	693	VAL	0	-0.001	-0.015	11.004	0.002	0.002	0.000	0.000	0.000	0.000
206	B	694	PHE	0	0.036	0.019	7.240	-0.045	-0.045	0.000	0.000	0.000	0.000
207	B	695	THR	0	-0.027	-0.020	12.442	0.040	0.040	0.000	0.000	0.000	0.000
208	B	696	ARG	1	0.929	0.969	14.637	0.059	0.059	0.000	0.000	0.000	0.000
209	B	697	VAL	0	0.020	0.000	15.113	0.007	0.007	0.000	0.000	0.000	0.000
210	B	698	SER	0	-0.015	-0.015	17.868	0.004	0.004	0.000	0.000	0.000	0.000
211	B	699	VAL	0	-0.004	0.003	20.783	0.010	0.010	0.000	0.000	0.000	0.000
212	B	700	PHE	0	-0.003	0.000	19.690	0.006	0.006	0.000	0.000	0.000	0.000
213	B	701	VAL	0	0.009	0.004	21.421	-0.007	-0.007	0.000	0.000	0.000	0.000
214	B	702	ASP	-1	-0.815	-0.895	23.410	-0.087	-0.087	0.000	0.000	0.000	0.000
215	B	703	TRP	0	-0.006	-0.002	20.669	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	704	ILE	0	0.001	-0.008	19.588	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	705	HIS	0	0.024	-0.004	23.749	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	706	LYS	1	0.840	0.935	26.555	0.084	0.084	0.000	0.000	0.000	0.000
219	B	707	VAL	0	-0.074	-0.018	24.863	0.003	0.003	0.000	0.000	0.000	0.000
220	B	708	MET	0	-0.080	-0.025	23.035	-0.003	-0.003	0.000	0.000	0.000	0.000

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