FMO DATABASE

FMODB ID: Z7V3N

Calculation Name: 5LZ3-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5LZ3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H3P7

Base Structure: X-ray

Registration Date: 2025-07-14

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1139428.29527
FMO2-HF: Nuclear repulsion	1088667.108648
FMO2-HF: Total energy	-50761.186622
FMO2-MP2: Total energy	-50911.449364

3D Structure Molmil

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:368:VAL)

Summations of interaction energy for fragment #1(A:368: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.
-1.979	-0.104	-0.023	-1.011	-0.84	0.003

Interaction energy analysis for fragmet #1(A:368:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.191 / q_NPA : 0.079

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].
4	A	369	ILE	0	-0.032	0.126	3.919	-0.230	0.104	-0.001	-0.131	-0.202	0.000
5	A	370	ALA	0	0.094	-0.115	3.811	-0.887	0.654	-0.022	-0.880	-0.638	0.003
6	A	370	ALA	0	-0.059	0.140	6.698	0.055	0.055	0.000	0.000	0.000	0.000
7	A	371	ALA	0	0.086	-0.124	6.818	-0.283	-0.283	0.000	0.000	0.000	0.000
8	A	371	ALA	0	-0.059	0.134	9.628	0.012	0.012	0.000	0.000	0.000	0.000
9	A	372	PRO	0	-0.069	-0.108	9.860	0.125	0.125	0.000	0.000	0.000	0.000
10	A	373	SER	0	0.028	0.007	13.012	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	373	SER	0	-0.023	0.085	15.125	0.020	0.020	0.000	0.000	0.000	0.000
12	A	374	MET	0	0.118	-0.090	16.446	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	374	MET	0	-0.146	0.083	18.354	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	375	TRP	0	0.013	-0.092	19.574	0.001	0.001	0.000	0.000	0.000	0.000
15	A	375	TRP	0	-0.108	0.072	19.075	0.004	0.004	0.000	0.000	0.000	0.000
16	A	376	THR	0	0.028	-0.104	23.218	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	376	THR	0	0.005	0.106	25.701	0.000	0.000	0.000	0.000	0.000	0.000
18	A	377	ARG	0	0.098	-0.093	26.810	0.008	0.008	0.000	0.000	0.000	0.000
19	A	377	ARG	1	0.758	1.018	27.480	0.013	0.013	0.000	0.000	0.000	0.000
20	A	378	PRO	0	0.078	-0.057	30.088	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	379	GLN	0	0.009	-0.002	33.441	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	379	GLN	0	-0.024	0.110	33.254	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	380	ILE	0	0.155	-0.130	33.836	0.001	0.001	0.000	0.000	0.000	0.000
24	A	380	ILE	0	-0.053	0.133	33.539	0.000	0.000	0.000	0.000	0.000	0.000
25	A	381	LYS	0	0.035	-0.098	34.810	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	381	LYS	1	0.901	1.058	39.175	0.019	0.019	0.000	0.000	0.000	0.000
27	A	382	ASP	0	0.148	-0.058	37.121	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	382	ASP	-1	-1.020	-0.869	36.071	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	383	PHE	0	0.078	-0.095	32.857	0.002	0.002	0.000	0.000	0.000	0.000
30	A	383	PHE	0	-0.127	0.070	29.081	0.001	0.001	0.000	0.000	0.000	0.000
31	A	384	LYS	0	0.088	-0.107	34.024	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	384	LYS	1	0.774	1.049	34.561	0.036	0.036	0.000	0.000	0.000	0.000
33	A	385	GLU	0	0.096	-0.107	35.631	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	385	GLU	-1	-1.016	-0.827	38.973	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	386	LYS	0	0.074	-0.093	35.161	0.001	0.001	0.000	0.000	0.000	0.000
36	A	386	LYS	1	0.850	1.041	31.667	0.005	0.005	0.000	0.000	0.000	0.000
37	A	387	ILE	0	0.001	-0.151	33.259	0.002	0.002	0.000	0.000	0.000	0.000
38	A	387	ILE	0	-0.106	0.113	30.397	0.000	0.000	0.000	0.000	0.000	0.000
39	A	388	GLN	0	0.106	-0.078	34.214	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	388	GLN	0	-0.116	0.076	37.642	0.001	0.001	0.000	0.000	0.000	0.000
41	A	389	GLN	0	0.024	-0.092	37.390	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	389	GLN	0	-0.100	0.082	37.630	0.002	0.002	0.000	0.000	0.000	0.000
43	A	390	ASP	0	0.060	-0.084	34.573	0.002	0.002	0.000	0.000	0.000	0.000
44	A	390	ASP	-1	-0.877	-0.767	32.666	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	391	ALA	0	0.097	-0.091	36.038	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	391	ALA	0	-0.084	0.105	37.020	0.000	0.000	0.000	0.000	0.000	0.000
47	A	392	ASP	0	0.082	-0.125	32.958	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	392	ASP	-1	-1.025	-0.840	32.149	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	393	SER	0	-0.041	-0.116	30.636	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	393	SER	0	-0.117	-0.024	31.109	0.001	0.001	0.000	0.000	0.000	0.000
51	A	394	VAL	0	0.086	-0.130	31.497	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	394	VAL	0	-0.082	0.120	34.103	0.000	0.000	0.000	0.000	0.000	0.000
53	A	395	ILE	0	0.080	-0.074	31.331	0.002	0.002	0.000	0.000	0.000	0.000
54	A	395	ILE	0	-0.074	0.088	28.180	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	396	THR	0	-0.007	-0.099	32.721	0.001	0.001	0.000	0.000	0.000	0.000
56	A	396	THR	0	-0.023	0.075	36.370	0.002	0.002	0.000	0.000	0.000	0.000
57	A	397	VAL	0	0.080	-0.100	31.965	0.001	0.001	0.000	0.000	0.000	0.000
58	A	397	VAL	0	-0.111	0.125	30.014	0.000	0.000	0.000	0.000	0.000	0.000
59	A	398	GLY	0	0.038	-0.095	33.201	0.004	0.004	0.000	0.000	0.000	0.000
60	A	399	ARG	0	0.023	-0.016	34.573	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	399	ARG	1	0.860	1.058	38.272	0.053	0.053	0.000	0.000	0.000	0.000
62	A	400	GLY	0	0.023	-0.078	33.669	0.001	0.001	0.000	0.000	0.000	0.000
63	A	401	GLU	0	0.099	-0.021	32.199	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	401	GLU	-1	-0.925	-0.792	31.355	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	402	VAL	0	0.054	-0.121	27.590	0.001	0.001	0.000	0.000	0.000	0.000
66	A	402	VAL	0	-0.097	0.097	25.543	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	403	VAL	0	0.050	-0.110	27.743	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	403	VAL	0	-0.032	0.139	27.548	0.001	0.001	0.000	0.000	0.000	0.000
69	A	404	THR	0	0.005	-0.077	23.724	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	404	THR	0	-0.018	0.059	21.714	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	405	VAL	0	0.064	-0.108	23.180	0.008	0.008	0.000	0.000	0.000	0.000
72	A	405	VAL	0	-0.045	0.131	23.321	0.001	0.001	0.000	0.000	0.000	0.000
73	A	406	ARG	0	0.098	-0.086	20.735	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	406	ARG	1	0.762	1.014	19.671	0.160	0.160	0.000	0.000	0.000	0.000
75	A	407	VAL	0	0.067	-0.119	19.737	0.018	0.018	0.000	0.000	0.000	0.000
76	A	407	VAL	0	-0.087	0.109	19.256	0.001	0.001	0.000	0.000	0.000	0.000
77	A	408	PRO	0	-0.002	-0.113	18.230	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	409	THR	0	0.044	0.027	15.048	0.016	0.016	0.000	0.000	0.000	0.000
79	A	409	THR	0	-0.041	0.070	13.110	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	410	HIS	0	0.113	-0.062	16.444	0.001	0.001	0.000	0.000	0.000	0.000
81	A	410	HIS	0	-0.045	0.117	18.835	0.007	0.007	0.000	0.000	0.000	0.000
82	A	411	GLU	0	0.040	-0.134	17.072	0.007	0.007	0.000	0.000	0.000	0.000
83	A	411	GLU	-1	-1.006	-0.849	18.537	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	412	GLU	0	0.017	-0.122	18.009	0.018	0.018	0.000	0.000	0.000	0.000
85	A	412	GLU	-1	-1.002	-0.854	20.925	0.052	0.052	0.000	0.000	0.000	0.000
86	A	413	GLY	0	-0.055	-0.145	17.007	0.012	0.012	0.000	0.000	0.000	0.000
87	A	414	SER	0	0.033	0.002	13.094	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	414	SER	0	-0.045	0.060	12.418	0.023	0.023	0.000	0.000	0.000	0.000
89	A	415	TYR	0	0.043	-0.097	12.190	0.004	0.004	0.000	0.000	0.000	0.000
90	A	415	TYR	0	-0.087	0.084	11.878	0.042	0.042	0.000	0.000	0.000	0.000
91	A	416	LEU	0	0.144	-0.099	14.320	0.010	0.010	0.000	0.000	0.000	0.000
92	A	416	LEU	0	-0.106	0.109	15.043	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	417	PHE	0	0.041	-0.105	16.302	0.003	0.003	0.000	0.000	0.000	0.000
94	A	417	PHE	0	-0.079	0.096	17.868	0.003	0.003	0.000	0.000	0.000	0.000
95	A	418	TRP	0	0.062	-0.095	19.236	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	418	TRP	0	-0.053	0.096	15.664	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	419	GLU	0	0.091	-0.122	21.702	0.003	0.003	0.000	0.000	0.000	0.000
98	A	419	GLU	-1	-0.885	-0.783	24.828	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	420	PHE	0	0.063	-0.083	25.117	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	420	PHE	0	-0.087	0.072	22.765	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	421	ALA	0	0.126	-0.091	27.217	0.000	0.000	0.000	0.000	0.000	0.000
102	A	421	ALA	0	-0.059	0.112	30.569	0.002	0.002	0.000	0.000	0.000	0.000
103	A	422	THR	0	0.010	-0.062	30.305	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	422	THR	0	-0.067	0.024	30.726	0.000	0.000	0.000	0.000	0.000	0.000
105	A	423	ASP	0	0.089	-0.103	33.128	0.003	0.003	0.000	0.000	0.000	0.000
106	A	423	ASP	-1	-0.885	-0.780	37.712	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	424	ASN	0	0.110	-0.066	36.825	0.002	0.002	0.000	0.000	0.000	0.000
108	A	424	ASN	0	-0.131	0.043	39.097	0.002	0.002	0.000	0.000	0.000	0.000
109	A	425	TYR	0	0.104	-0.049	35.652	0.002	0.002	0.000	0.000	0.000	0.000
110	A	425	TYR	0	-0.107	0.040	35.705	0.001	0.001	0.000	0.000	0.000	0.000
111	A	426	ASP	0	0.159	-0.037	31.666	0.002	0.002	0.000	0.000	0.000	0.000
112	A	426	ASP	-1	-0.817	-0.773	30.589	-0.080	-0.080	0.000	0.000	0.000	0.000
113	A	427	ILE	0	0.002	-0.126	29.530	0.003	0.003	0.000	0.000	0.000	0.000
114	A	427	ILE	0	-0.054	0.113	27.631	0.002	0.002	0.000	0.000	0.000	0.000
115	A	428	GLY	0	0.007	-0.092	26.148	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	429	PHE	0	0.081	-0.016	23.289	0.003	0.003	0.000	0.000	0.000	0.000
117	A	429	PHE	0	-0.065	0.108	19.979	0.000	0.000	0.000	0.000	0.000	0.000
118	A	430	GLY	0	0.038	-0.096	19.237	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	431	VAL	0	0.031	-0.016	16.456	0.027	0.027	0.000	0.000	0.000	0.000
120	A	431	VAL	0	-0.085	0.100	14.988	0.001	0.001	0.000	0.000	0.000	0.000
121	A	432	TYR	0	0.110	-0.069	14.107	-0.053	-0.053	0.000	0.000	0.000	0.000
122	A	432	TYR	0	-0.067	0.084	14.704	0.031	0.031	0.000	0.000	0.000	0.000
123	A	433	PHE	0	0.111	-0.100	11.500	0.079	0.079	0.000	0.000	0.000	0.000
124	A	433	PHE	0	-0.080	0.109	9.900	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	434	GLU	0	0.140	-0.096	12.116	-0.078	-0.078	0.000	0.000	0.000	0.000
126	A	434	GLU	-1	-0.951	-0.821	15.642	-0.199	-0.199	0.000	0.000	0.000	0.000
127	A	435	TRP	0	0.042	-0.124	11.555	0.033	0.033	0.000	0.000	0.000	0.000
128	A	435	TRP	0	-0.136	0.075	6.231	0.125	0.125	0.000	0.000	0.000	0.000
129	A	436	THR	0	-0.112	-0.164	12.619	0.032	0.032	0.000	0.000	0.000	0.000
130	A	436	THR	0	0.090	0.063	16.251	0.005	0.005	0.000	0.000	0.000	0.000
131	A	474	PRO	0	0.014	-0.002	16.706	0.011	0.011	0.000	0.000	0.000	0.000
132	A	475	LEU	0	0.129	-0.011	12.461	0.005	0.005	0.000	0.000	0.000	0.000
133	A	475	LEU	0	-0.103	0.111	9.384	0.015	0.015	0.000	0.000	0.000	0.000
134	A	476	LEU	0	0.022	-0.133	12.830	0.000	0.000	0.000	0.000	0.000	0.000
135	A	476	LEU	0	-0.071	0.105	14.116	0.009	0.009	0.000	0.000	0.000	0.000
136	A	477	ASP	0	0.095	-0.091	9.178	0.011	0.011	0.000	0.000	0.000	0.000
137	A	477	ASP	-1	-0.934	-0.796	7.561	-1.204	-1.204	0.000	0.000	0.000	0.000
138	A	478	GLU	0	0.120	-0.148	10.559	0.073	0.073	0.000	0.000	0.000	0.000
139	A	478	GLU	-1	-1.002	-0.834	12.776	-0.412	-0.412	0.000	0.000	0.000	0.000
140	A	479	ILE	0	0.032	-0.101	11.115	-0.102	-0.102	0.000	0.000	0.000	0.000
141	A	479	ILE	0	-0.139	0.078	9.784	0.010	0.010	0.000	0.000	0.000	0.000
142	A	480	VAL	0	0.091	-0.127	12.115	0.006	0.006	0.000	0.000	0.000	0.000
143	A	480	VAL	0	-0.134	0.095	15.046	0.009	0.009	0.000	0.000	0.000	0.000
144	A	481	PRO	0	0.059	-0.040	15.135	0.020	0.020	0.000	0.000	0.000	0.000
145	A	482	VAL	0	0.082	-0.046	17.498	0.026	0.026	0.000	0.000	0.000	0.000
146	A	482	VAL	0	-0.080	0.121	19.887	0.002	0.002	0.000	0.000	0.000	0.000
147	A	483	TYR	0	0.069	-0.101	21.093	0.002	0.002	0.000	0.000	0.000	0.000
148	A	483	TYR	0	-0.090	0.102	19.101	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	484	ARG	0	0.066	-0.094	23.495	0.000	0.000	0.000	0.000	0.000	0.000
150	A	484	ARG	1	0.819	1.034	27.702	0.091	0.091	0.000	0.000	0.000	0.000
151	A	485	ARG	0	0.059	-0.105	26.190	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	485	ARG	1	0.819	1.055	19.736	0.156	0.156	0.000	0.000	0.000	0.000
153	A	486	ASP	0	0.087	-0.100	27.144	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	486	ASP	-1	-0.939	-0.803	30.062	-0.068	-0.068	0.000	0.000	0.000	0.000
155	A	487	CYS	0	0.148	-0.079	29.127	0.007	0.007	0.000	0.000	0.000	0.000
156	A	487	CYS	0	-0.182	0.057	28.102	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	488	HIS	0	0.056	-0.092	30.060	0.003	0.003	0.000	0.000	0.000	0.000
158	A	488	HIS	0	-0.074	0.083	33.339	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	489	GLU	0	0.040	-0.161	32.978	0.004	0.004	0.000	0.000	0.000	0.000
160	A	489	GLU	-1	-1.007	-0.824	33.571	-0.044	-0.044	0.000	0.000	0.000	0.000
161	A	490	GLU	0	-0.003	-0.162	31.274	0.005	0.005	0.000	0.000	0.000	0.000
162	A	490	GLU	-1	-0.950	-0.819	30.578	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	491	VAL	0	0.143	-0.089	29.577	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	491	VAL	0	-0.146	0.078	27.790	0.001	0.001	0.000	0.000	0.000	0.000
165	A	492	TYR	0	0.099	-0.094	25.688	0.008	0.008	0.000	0.000	0.000	0.000
166	A	492	TYR	0	-0.113	0.099	24.069	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	493	ALA	0	0.083	-0.125	23.133	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	493	ALA	0	-0.082	0.113	23.362	0.003	0.003	0.000	0.000	0.000	0.000
169	A	494	GLY	0	-0.004	-0.106	19.068	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	495	SER	0	-0.023	0.012	16.800	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	495	SER	0	-0.019	0.063	16.383	0.004	0.004	0.000	0.000	0.000	0.000
172	A	496	HIS	0	0.138	-0.099	12.763	0.004	0.004	0.000	0.000	0.000	0.000
173	A	496	HIS	0	-0.054	0.101	8.677	0.110	0.110	0.000	0.000	0.000	0.000
174	A	497	GLN	0	0.110	-0.071	9.654	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	497	GLN	0	-0.096	0.087	7.215	0.195	0.195	0.000	0.000	0.000	0.000
176	A	498	TYR	0	0.037	-0.132	8.956	-0.155	-0.155	0.000	0.000	0.000	0.000
177	A	498	TYR	0	-0.075	0.121	10.670	0.007	0.007	0.000	0.000	0.000	0.000
178	A	499	PRO	0	-0.036	-0.081	5.984	0.107	0.107	0.000	0.000	0.000	0.000
179	A	500	GLY	0	0.024	-0.011	6.399	0.034	0.034	0.000	0.000	0.000	0.000
180	A	501	ARG	0	0.107	0.011	9.169	0.024	0.024	0.000	0.000	0.000	0.000
181	A	501	ARG	1	0.840	1.071	13.534	0.045	0.045	0.000	0.000	0.000	0.000
182	A	502	GLY	0	0.024	-0.103	12.846	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	503	VAL	0	0.045	-0.013	14.065	0.038	0.038	0.000	0.000	0.000	0.000
184	A	503	VAL	0	-0.104	0.095	17.350	0.006	0.006	0.000	0.000	0.000	0.000
185	A	504	TYR	0	0.120	-0.074	15.322	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	504	TYR	0	-0.083	0.089	11.455	0.018	0.018	0.000	0.000	0.000	0.000
187	A	505	LEU	0	0.078	-0.098	16.227	0.041	0.041	0.000	0.000	0.000	0.000
188	A	505	LEU	0	-0.113	0.090	16.250	0.004	0.004	0.000	0.000	0.000	0.000
189	A	506	LEU	0	0.078	-0.118	18.440	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	506	LEU	0	-0.089	0.124	18.506	0.003	0.003	0.000	0.000	0.000	0.000
191	A	507	LYS	0	0.126	-0.109	20.579	0.021	0.021	0.000	0.000	0.000	0.000
192	A	507	LYS	1	0.813	1.054	19.892	0.190	0.190	0.000	0.000	0.000	0.000
193	A	508	PHE	0	0.080	-0.076	22.444	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	508	PHE	0	-0.108	0.092	24.872	0.002	0.002	0.000	0.000	0.000	0.000
195	A	509	ASP	0	0.174	-0.113	25.828	0.009	0.009	0.000	0.000	0.000	0.000
196	A	509	ASP	-1	-0.915	-0.789	25.197	-0.139	-0.139	0.000	0.000	0.000	0.000
197	A	510	ASN	0	0.082	-0.148	27.070	0.003	0.003	0.000	0.000	0.000	0.000
198	A	510	ASN	0	-0.129	0.087	31.257	0.001	0.001	0.000	0.000	0.000	0.000
199	A	511	SER	0	0.044	-0.099	29.657	0.010	0.010	0.000	0.000	0.000	0.000
200	A	511	SER	0	-0.035	0.093	28.670	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	512	TYR	0	0.054	-0.091	31.212	0.004	0.004	0.000	0.000	0.000	0.000
202	A	512	TYR	0	-0.157	0.054	29.679	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	513	SER	0	0.019	-0.105	32.731	0.004	0.004	0.000	0.000	0.000	0.000
204	A	513	SER	0	-0.100	0.060	34.664	0.002	0.002	0.000	0.000	0.000	0.000
205	A	514	LEU	0	0.106	-0.116	35.576	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	514	LEU	0	-0.052	0.137	37.932	0.001	0.001	0.000	0.000	0.000	0.000
207	A	515	TRP	0	0.046	-0.120	38.740	0.001	0.001	0.000	0.000	0.000	0.000
208	A	515	TRP	0	-0.087	0.097	41.455	0.001	0.001	0.000	0.000	0.000	0.000
209	A	516	ARG	0	0.019	-0.139	38.663	0.003	0.003	0.000	0.000	0.000	0.000
210	A	516	ARG	1	0.901	1.098	37.706	0.047	0.047	0.000	0.000	0.000	0.000
211	A	517	SER	0	0.073	-0.037	36.596	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	517	SER	0	0.016	0.079	37.470	0.000	0.000	0.000	0.000	0.000	0.000
213	A	518	LYS	0	0.010	-0.131	33.566	0.005	0.005	0.000	0.000	0.000	0.000
214	A	518	LYS	1	0.760	1.023	32.745	0.073	0.073	0.000	0.000	0.000	0.000
215	A	519	SER	0	0.030	-0.073	34.171	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	519	SER	0	-0.038	0.082	36.460	0.000	0.000	0.000	0.000	0.000	0.000
217	A	520	VAL	0	0.116	-0.095	30.540	0.004	0.004	0.000	0.000	0.000	0.000
218	A	520	VAL	0	-0.086	0.089	28.413	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	521	TYR	0	0.111	-0.076	31.370	0.000	0.000	0.000	0.000	0.000	0.000
220	A	521	TYR	0	-0.175	0.022	32.109	0.002	0.002	0.000	0.000	0.000	0.000
221	A	522	TYR	0	0.067	-0.085	27.323	0.000	0.000	0.000	0.000	0.000	0.000
222	A	522	TYR	0	-0.081	0.075	25.416	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	523	ARG	0	0.121	-0.091	26.379	0.002	0.002	0.000	0.000	0.000	0.000
224	A	523	ARG	1	0.825	1.049	26.909	0.026	0.026	0.000	0.000	0.000	0.000
225	A	524	VAL	0	0.003	-0.122	22.759	0.000	0.000	0.000	0.000	0.000	0.000
226	A	524	VAL	0	-0.027	0.120	21.783	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	525	TYR	0	0.047	-0.098	21.425	0.004	0.004	0.000	0.000	0.000	0.000
228	A	525	TYR	0	-0.131	0.058	21.688	0.004	0.004	0.000	0.000	0.000	0.000
229	A	526	TYR	0	0.084	-0.093	18.662	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	526	TYR	0	-0.018	0.122	18.330	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	527	THR	0	-0.001	-0.098	17.842	0.000	0.000	0.000	0.000	0.000	0.000
232	A	527	THR	0	-0.009	0.089	17.066	0.003	0.003	0.000	0.000	0.000	0.000
233	A	528	ARG	0	-0.005	-0.072	16.617	0.022	0.022	0.000	0.000	0.000	0.000
234	A	528	ARG	1	0.978	1.007	19.152	-0.097	-0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:368:VAL)