FMO DATABASE

FMODB ID: 24N6R

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	OptHSide
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	-1139523.299631
FMO2-HF: Nuclear repulsion	1088760.269001
FMO2-HF: Total energy	-50763.03063
FMO2-MP2: Total energy	-50913.389738

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.
-3.728	-0.723	-0.02	-1.721	-1.262	0.008

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 : 0.205 / q_NPA : 0.087

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	-0.039	0.121	4.229	-0.346	0.177	0.002	-0.248	-0.276	0.001
5	A	370	ALA	0	0.088	-0.120	3.811	-2.356	0.126	-0.022	-1.473	-0.986	0.007
6	A	370	ALA	0	-0.057	0.127	6.299	0.121	0.121	0.000	0.000	0.000	0.000
7	A	371	ALA	0	0.090	-0.113	6.657	0.113	0.113	0.000	0.000	0.000	0.000
8	A	371	ALA	0	-0.061	0.121	9.575	0.031	0.031	0.000	0.000	0.000	0.000
9	A	372	PRO	0	-0.056	-0.110	9.840	0.095	0.095	0.000	0.000	0.000	0.000
10	A	373	SER	0	0.033	0.002	13.012	0.002	0.002	0.000	0.000	0.000	0.000
11	A	373	SER	0	-0.022	0.090	14.742	0.032	0.032	0.000	0.000	0.000	0.000
12	A	374	MET	0	0.098	-0.079	16.277	0.009	0.009	0.000	0.000	0.000	0.000
13	A	374	MET	0	-0.146	0.074	18.321	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	375	TRP	0	0.029	-0.078	19.574	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	375	TRP	0	-0.131	0.061	18.609	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	376	THR	0	0.005	-0.114	23.153	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	376	THR	0	-0.007	0.068	25.775	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	377	ARG	0	0.108	-0.064	26.806	0.003	0.003	0.000	0.000	0.000	0.000
19	A	377	ARG	1	0.733	0.988	28.037	0.172	0.172	0.000	0.000	0.000	0.000
20	A	378	PRO	0	0.075	-0.059	29.975	0.000	0.000	0.000	0.000	0.000	0.000
21	A	379	GLN	0	-0.022	0.007	33.279	0.006	0.006	0.000	0.000	0.000	0.000
22	A	379	GLN	0	-0.015	0.095	32.648	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	380	ILE	0	0.171	-0.117	33.849	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	380	ILE	0	-0.069	0.139	33.320	0.002	0.002	0.000	0.000	0.000	0.000
25	A	381	LYS	0	0.036	-0.118	34.810	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	381	LYS	1	0.920	1.062	39.270	0.093	0.093	0.000	0.000	0.000	0.000
27	A	382	ASP	0	0.154	-0.019	37.087	0.003	0.003	0.000	0.000	0.000	0.000
28	A	382	ASP	-1	-0.937	-0.843	34.942	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	383	PHE	0	0.084	-0.090	32.842	0.006	0.006	0.000	0.000	0.000	0.000
30	A	383	PHE	0	-0.111	0.080	28.785	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	384	LYS	0	0.127	-0.115	34.024	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	384	LYS	1	0.736	1.024	34.528	0.128	0.128	0.000	0.000	0.000	0.000
33	A	385	GLU	0	0.067	-0.094	35.631	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	385	GLU	-1	-1.016	-0.842	39.000	-0.087	-0.087	0.000	0.000	0.000	0.000
35	A	386	LYS	0	0.089	-0.079	35.353	0.007	0.007	0.000	0.000	0.000	0.000
36	A	386	LYS	1	0.726	0.969	33.509	0.118	0.118	0.000	0.000	0.000	0.000
37	A	387	ILE	0	-0.004	-0.132	33.209	0.005	0.005	0.000	0.000	0.000	0.000
38	A	387	ILE	0	-0.109	0.103	30.409	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	388	GLN	0	0.144	-0.081	34.227	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	388	GLN	0	-0.116	0.073	37.398	0.003	0.003	0.000	0.000	0.000	0.000
41	A	389	GLN	0	0.023	-0.088	37.390	0.003	0.003	0.000	0.000	0.000	0.000
42	A	389	GLN	0	-0.123	0.059	37.787	0.003	0.003	0.000	0.000	0.000	0.000
43	A	390	ASP	0	0.086	-0.079	34.727	0.007	0.007	0.000	0.000	0.000	0.000
44	A	390	ASP	-1	-0.935	-0.787	32.660	-0.114	-0.114	0.000	0.000	0.000	0.000
45	A	391	ALA	0	0.124	-0.081	36.093	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	391	ALA	0	-0.084	0.097	37.091	0.001	0.001	0.000	0.000	0.000	0.000
47	A	392	ASP	0	0.056	-0.115	33.004	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	392	ASP	-1	-1.008	-0.846	32.169	-0.096	-0.096	0.000	0.000	0.000	0.000
49	A	393	SER	0	0.013	-0.101	30.651	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	393	SER	0	-0.090	0.043	30.966	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	394	VAL	0	0.090	-0.136	31.497	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	394	VAL	0	-0.086	0.115	34.174	0.000	0.000	0.000	0.000	0.000	0.000
53	A	395	ILE	0	0.067	-0.074	31.315	0.009	0.009	0.000	0.000	0.000	0.000
54	A	395	ILE	0	-0.067	0.085	27.995	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	396	THR	0	0.023	-0.086	32.721	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	396	THR	0	-0.043	0.075	36.318	0.003	0.003	0.000	0.000	0.000	0.000
57	A	397	VAL	0	0.074	-0.099	31.954	0.007	0.007	0.000	0.000	0.000	0.000
58	A	397	VAL	0	-0.109	0.120	29.966	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	398	GLY	0	0.063	-0.078	33.220	0.003	0.003	0.000	0.000	0.000	0.000
60	A	399	ARG	0	0.025	-0.016	34.607	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	399	ARG	1	0.844	1.040	38.304	0.089	0.089	0.000	0.000	0.000	0.000
62	A	400	GLY	0	0.014	-0.073	33.705	0.004	0.004	0.000	0.000	0.000	0.000
63	A	401	GLU	0	0.085	-0.006	32.233	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	401	GLU	-1	-0.939	-0.819	31.589	-0.123	-0.123	0.000	0.000	0.000	0.000
65	A	402	VAL	0	0.058	-0.121	27.629	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	402	VAL	0	-0.094	0.096	25.587	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	403	VAL	0	0.055	-0.110	27.774	0.004	0.004	0.000	0.000	0.000	0.000
68	A	403	VAL	0	-0.026	0.144	27.561	0.000	0.000	0.000	0.000	0.000	0.000
69	A	404	THR	0	0.024	-0.081	23.760	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	404	THR	0	-0.022	0.064	21.730	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	405	VAL	0	0.064	-0.095	23.197	0.022	0.022	0.000	0.000	0.000	0.000
72	A	405	VAL	0	-0.057	0.125	23.532	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	406	ARG	0	0.096	-0.093	20.758	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	406	ARG	1	0.718	0.936	19.684	0.182	0.182	0.000	0.000	0.000	0.000
75	A	407	VAL	0	0.073	-0.105	19.749	0.034	0.034	0.000	0.000	0.000	0.000
76	A	407	VAL	0	-0.097	0.107	19.366	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	408	PRO	0	-0.010	-0.126	18.249	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	409	THR	0	0.045	0.021	15.135	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	409	THR	0	-0.034	0.077	13.113	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	410	HIS	0	0.120	-0.055	16.504	0.035	0.035	0.000	0.000	0.000	0.000
81	A	410	HIS	0	-0.061	0.115	18.931	0.001	0.001	0.000	0.000	0.000	0.000
82	A	411	GLU	0	0.096	-0.106	17.140	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	411	GLU	-1	-0.904	-0.791	18.601	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	412	GLU	0	-0.005	-0.134	18.057	0.020	0.020	0.000	0.000	0.000	0.000
85	A	412	GLU	-1	-0.951	-0.814	21.011	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	413	GLY	0	-0.046	-0.146	17.108	0.003	0.003	0.000	0.000	0.000	0.000
87	A	414	SER	0	0.029	0.010	13.213	0.009	0.009	0.000	0.000	0.000	0.000
88	A	414	SER	0	-0.048	0.062	12.522	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	415	TYR	0	0.040	-0.100	12.329	-0.098	-0.098	0.000	0.000	0.000	0.000
90	A	415	TYR	0	-0.072	0.091	11.873	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	416	LEU	0	0.143	-0.095	14.471	0.082	0.082	0.000	0.000	0.000	0.000
92	A	416	LEU	0	-0.083	0.108	15.188	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	417	PHE	0	0.013	-0.095	16.445	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	417	PHE	0	-0.071	0.094	17.876	0.000	0.000	0.000	0.000	0.000	0.000
95	A	418	TRP	0	0.070	-0.092	19.394	0.021	0.021	0.000	0.000	0.000	0.000
96	A	418	TRP	0	-0.054	0.093	15.510	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	419	GLU	0	0.100	-0.110	21.702	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	419	GLU	-1	-0.882	-0.760	24.894	-0.182	-0.182	0.000	0.000	0.000	0.000
99	A	420	PHE	0	0.057	-0.081	25.117	0.007	0.007	0.000	0.000	0.000	0.000
100	A	420	PHE	0	-0.079	0.063	22.828	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	421	ALA	0	0.110	-0.078	27.217	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	421	ALA	0	-0.043	0.095	30.620	0.003	0.003	0.000	0.000	0.000	0.000
103	A	422	THR	0	-0.017	-0.074	30.305	0.003	0.003	0.000	0.000	0.000	0.000
104	A	422	THR	0	-0.017	0.051	30.841	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	423	ASP	0	0.081	-0.090	33.128	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	423	ASP	-1	-0.856	-0.770	37.782	-0.112	-0.112	0.000	0.000	0.000	0.000
107	A	424	ASN	0	0.090	-0.064	36.825	0.001	0.001	0.000	0.000	0.000	0.000
108	A	424	ASN	0	-0.131	0.046	39.097	0.003	0.003	0.000	0.000	0.000	0.000
109	A	425	TYR	0	0.084	-0.056	35.652	0.003	0.003	0.000	0.000	0.000	0.000
110	A	425	TYR	0	-0.081	0.042	35.679	0.004	0.004	0.000	0.000	0.000	0.000
111	A	426	ASP	0	0.174	-0.019	31.653	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	426	ASP	-1	-0.806	-0.747	30.683	-0.166	-0.166	0.000	0.000	0.000	0.000
113	A	427	ILE	0	0.021	-0.095	29.530	0.012	0.012	0.000	0.000	0.000	0.000
114	A	427	ILE	0	-0.050	0.103	27.682	0.003	0.003	0.000	0.000	0.000	0.000
115	A	428	GLY	0	0.017	-0.092	26.120	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	429	PHE	0	0.080	-0.012	23.289	0.013	0.013	0.000	0.000	0.000	0.000
117	A	429	PHE	0	-0.063	0.110	19.903	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	430	GLY	0	0.036	-0.089	19.234	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	431	VAL	0	0.034	-0.011	16.463	0.055	0.055	0.000	0.000	0.000	0.000
120	A	431	VAL	0	-0.087	0.097	15.007	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	432	TYR	0	0.124	-0.052	14.123	-0.094	-0.094	0.000	0.000	0.000	0.000
122	A	432	TYR	0	-0.138	0.033	14.736	0.039	0.039	0.000	0.000	0.000	0.000
123	A	433	PHE	0	0.106	-0.105	11.549	0.067	0.067	0.000	0.000	0.000	0.000
124	A	433	PHE	0	-0.083	0.104	9.889	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	434	GLU	0	0.154	-0.092	12.143	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	434	GLU	-1	-0.917	-0.757	15.672	-0.187	-0.187	0.000	0.000	0.000	0.000
127	A	435	TRP	0	0.049	-0.124	11.590	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	435	TRP	0	-0.126	0.082	6.049	0.176	0.176	0.000	0.000	0.000	0.000
129	A	436	THR	0	-0.086	-0.159	12.636	0.048	0.048	0.000	0.000	0.000	0.000
130	A	436	THR	0	0.057	0.057	16.071	0.005	0.005	0.000	0.000	0.000	0.000
131	A	474	PRO	0	0.010	-0.005	16.711	0.010	0.010	0.000	0.000	0.000	0.000
132	A	475	LEU	0	0.117	-0.005	12.500	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	475	LEU	0	-0.100	0.106	9.328	0.022	0.022	0.000	0.000	0.000	0.000
134	A	476	LEU	0	0.026	-0.117	12.883	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	476	LEU	0	-0.061	0.091	14.252	0.001	0.001	0.000	0.000	0.000	0.000
136	A	477	ASP	0	0.073	-0.100	9.247	0.073	0.073	0.000	0.000	0.000	0.000
137	A	477	ASP	-1	-0.917	-0.805	7.709	-1.176	-1.176	0.000	0.000	0.000	0.000
138	A	478	GLU	0	0.103	-0.120	10.592	0.030	0.030	0.000	0.000	0.000	0.000
139	A	478	GLU	-1	-0.941	-0.803	12.865	-0.520	-0.520	0.000	0.000	0.000	0.000
140	A	479	ILE	0	0.033	-0.102	11.112	-0.152	-0.152	0.000	0.000	0.000	0.000
141	A	479	ILE	0	-0.138	0.073	9.694	0.001	0.001	0.000	0.000	0.000	0.000
142	A	480	VAL	0	0.096	-0.119	12.115	-0.059	-0.059	0.000	0.000	0.000	0.000
143	A	480	VAL	0	-0.130	0.092	15.025	0.009	0.009	0.000	0.000	0.000	0.000
144	A	481	PRO	0	0.069	-0.044	14.986	0.058	0.058	0.000	0.000	0.000	0.000
145	A	482	VAL	0	0.083	-0.035	17.469	0.011	0.011	0.000	0.000	0.000	0.000
146	A	482	VAL	0	-0.084	0.116	19.906	0.004	0.004	0.000	0.000	0.000	0.000
147	A	483	TYR	0	0.074	-0.097	21.064	0.020	0.020	0.000	0.000	0.000	0.000
148	A	483	TYR	0	-0.079	0.108	19.206	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	484	ARG	0	0.087	-0.080	23.467	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	484	ARG	1	0.773	0.992	27.612	0.176	0.176	0.000	0.000	0.000	0.000
151	A	485	ARG	0	0.060	-0.117	26.238	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	485	ARG	1	0.802	1.034	19.821	0.356	0.356	0.000	0.000	0.000	0.000
153	A	486	ASP	0	0.036	-0.082	27.117	0.008	0.008	0.000	0.000	0.000	0.000
154	A	486	ASP	-1	-0.924	-0.830	29.533	-0.191	-0.191	0.000	0.000	0.000	0.000
155	A	487	CYS	0	0.172	-0.071	29.013	0.006	0.006	0.000	0.000	0.000	0.000
156	A	487	CYS	0	-0.201	0.065	28.035	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	488	HIS	0	0.060	-0.105	30.060	0.002	0.002	0.000	0.000	0.000	0.000
158	A	488	HIS	0	-0.114	0.054	33.265	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	489	GLU	0	0.054	-0.145	32.965	0.011	0.011	0.000	0.000	0.000	0.000
160	A	489	GLU	-1	-0.974	-0.812	33.599	-0.140	-0.140	0.000	0.000	0.000	0.000
161	A	490	GLU	0	0.005	-0.160	31.196	0.011	0.011	0.000	0.000	0.000	0.000
162	A	490	GLU	-1	-0.876	-0.787	30.409	-0.177	-0.177	0.000	0.000	0.000	0.000
163	A	491	VAL	0	0.121	-0.086	29.577	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	491	VAL	0	-0.146	0.083	27.870	0.001	0.001	0.000	0.000	0.000	0.000
165	A	492	TYR	0	0.098	-0.082	25.696	0.000	0.000	0.000	0.000	0.000	0.000
166	A	492	TYR	0	-0.130	0.087	23.998	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	493	ALA	0	0.083	-0.118	23.143	0.005	0.005	0.000	0.000	0.000	0.000
168	A	493	ALA	0	-0.073	0.112	23.464	0.005	0.005	0.000	0.000	0.000	0.000
169	A	494	GLY	0	0.006	-0.111	19.068	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	495	SER	0	-0.006	0.024	16.712	0.038	0.038	0.000	0.000	0.000	0.000
171	A	495	SER	0	-0.025	0.062	16.420	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	496	HIS	0	0.117	-0.108	12.669	-0.046	-0.046	0.000	0.000	0.000	0.000
173	A	496	HIS	0	-0.030	0.127	8.640	0.265	0.265	0.000	0.000	0.000	0.000
174	A	497	GLN	0	0.105	-0.068	9.718	0.176	0.176	0.000	0.000	0.000	0.000
175	A	497	GLN	0	-0.102	0.078	7.463	-0.228	-0.228	0.000	0.000	0.000	0.000
176	A	498	TYR	0	0.035	-0.127	9.103	-0.289	-0.289	0.000	0.000	0.000	0.000
177	A	498	TYR	0	-0.069	0.114	10.734	0.044	0.044	0.000	0.000	0.000	0.000
178	A	499	PRO	0	-0.028	-0.080	5.987	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	500	GLY	0	0.028	-0.010	6.407	0.245	0.245	0.000	0.000	0.000	0.000
180	A	501	ARG	0	0.102	0.012	9.171	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	501	ARG	1	0.715	0.996	13.436	0.032	0.032	0.000	0.000	0.000	0.000
182	A	502	GLY	0	0.038	-0.102	12.836	0.026	0.026	0.000	0.000	0.000	0.000
183	A	503	VAL	0	0.050	-0.012	14.079	0.008	0.008	0.000	0.000	0.000	0.000
184	A	503	VAL	0	-0.114	0.092	17.428	0.009	0.009	0.000	0.000	0.000	0.000
185	A	504	TYR	0	0.131	-0.076	15.349	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	504	TYR	0	-0.103	0.073	11.528	0.039	0.039	0.000	0.000	0.000	0.000
187	A	505	LEU	0	0.051	-0.094	16.252	0.056	0.056	0.000	0.000	0.000	0.000
188	A	505	LEU	0	-0.116	0.078	17.049	0.008	0.008	0.000	0.000	0.000	0.000
189	A	506	LEU	0	0.102	-0.101	18.470	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	506	LEU	0	-0.083	0.115	18.512	0.002	0.002	0.000	0.000	0.000	0.000
191	A	507	LYS	0	0.113	-0.118	20.579	0.039	0.039	0.000	0.000	0.000	0.000
192	A	507	LYS	1	0.825	1.047	19.965	0.253	0.253	0.000	0.000	0.000	0.000
193	A	508	PHE	0	0.086	-0.060	22.477	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	508	PHE	0	-0.112	0.086	24.734	0.001	0.001	0.000	0.000	0.000	0.000
195	A	509	ASP	0	0.159	-0.103	25.813	0.021	0.021	0.000	0.000	0.000	0.000
196	A	509	ASP	-1	-0.906	-0.779	25.170	-0.209	-0.209	0.000	0.000	0.000	0.000
197	A	510	ASN	0	0.068	-0.079	27.081	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	510	ASN	0	-0.136	0.034	31.189	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	511	SER	0	0.085	-0.111	29.682	0.014	0.014	0.000	0.000	0.000	0.000
200	A	511	SER	0	-0.051	0.064	28.703	0.000	0.000	0.000	0.000	0.000	0.000
201	A	512	TYR	0	0.046	-0.087	31.197	0.011	0.011	0.000	0.000	0.000	0.000
202	A	512	TYR	0	-0.166	0.023	29.854	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	513	SER	0	0.029	-0.112	32.701	0.006	0.006	0.000	0.000	0.000	0.000
204	A	513	SER	0	-0.102	0.051	34.625	0.002	0.002	0.000	0.000	0.000	0.000
205	A	514	LEU	0	0.089	-0.102	35.559	0.000	0.000	0.000	0.000	0.000	0.000
206	A	514	LEU	0	-0.038	0.131	37.877	0.001	0.001	0.000	0.000	0.000	0.000
207	A	515	TRP	0	0.033	-0.121	38.770	0.004	0.004	0.000	0.000	0.000	0.000
208	A	515	TRP	0	-0.074	0.099	41.752	0.001	0.001	0.000	0.000	0.000	0.000
209	A	516	ARG	0	0.016	-0.119	38.692	0.006	0.006	0.000	0.000	0.000	0.000
210	A	516	ARG	1	0.905	1.094	37.758	0.094	0.094	0.000	0.000	0.000	0.000
211	A	517	SER	0	0.086	-0.031	36.600	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	517	SER	0	0.019	0.077	37.465	0.001	0.001	0.000	0.000	0.000	0.000
213	A	518	LYS	0	-0.004	-0.120	33.552	0.006	0.006	0.000	0.000	0.000	0.000
214	A	518	LYS	1	0.740	0.990	32.650	0.149	0.149	0.000	0.000	0.000	0.000
215	A	519	SER	0	0.041	-0.064	34.171	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	519	SER	0	-0.038	0.066	36.506	0.002	0.002	0.000	0.000	0.000	0.000
217	A	520	VAL	0	0.111	-0.078	30.549	0.001	0.001	0.000	0.000	0.000	0.000
218	A	520	VAL	0	-0.101	0.083	28.411	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	521	TYR	0	0.135	-0.073	31.392	0.006	0.006	0.000	0.000	0.000	0.000
220	A	521	TYR	0	-0.161	0.036	32.111	0.003	0.003	0.000	0.000	0.000	0.000
221	A	522	TYR	0	0.073	-0.073	27.339	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	522	TYR	0	-0.115	0.041	25.495	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	523	ARG	0	0.108	-0.084	26.380	0.013	0.013	0.000	0.000	0.000	0.000
224	A	523	ARG	1	0.786	0.995	26.868	0.137	0.137	0.000	0.000	0.000	0.000
225	A	524	VAL	0	0.000	-0.105	22.778	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	524	VAL	0	-0.043	0.113	21.774	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	525	TYR	0	0.054	-0.095	21.556	0.024	0.024	0.000	0.000	0.000	0.000
228	A	525	TYR	0	-0.144	0.028	21.963	0.007	0.007	0.000	0.000	0.000	0.000
229	A	526	TYR	0	0.085	-0.104	18.796	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	526	TYR	0	-0.031	0.107	18.442	0.000	0.000	0.000	0.000	0.000	0.000
231	A	527	THR	0	-0.015	-0.093	17.982	0.029	0.029	0.000	0.000	0.000	0.000
232	A	527	THR	0	-0.006	0.093	17.274	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	528	ARG	0	-0.003	-0.082	16.746	-0.036	-0.036	0.000	0.000	0.000	0.000
234	A	528	ARG	1	0.942	0.973	19.172	0.044	0.044	0.000	0.000	0.000	0.000

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