FMO DATABASE

FMODB ID: Y9Z12

Calculation Name: 1O22-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1O22

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZX8

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	283
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1348130.273388
FMO2-HF: Nuclear repulsion	1287832.564818
FMO2-HF: Total energy	-60297.70857
FMO2-MP2: Total energy	-60475.32107

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-5.324	0.198	0.854	-3.029	-3.349	-0.008

Interaction energy analysis for fragmet #1(A:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.112 / q_NPA : 0.058

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	7	LEU	0	-0.063	0.098	3.536	-0.068	0.520	0.015	-0.244	-0.359	0.001
5	A	8	GLU	0	0.164	-0.078	3.800	-1.869	0.251	-0.020	-1.198	-0.903	0.004
6	A	8	GLU	-1	-0.934	-0.811	6.657	-1.723	-1.723	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.049	-0.097	6.747	0.245	0.245	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.078	0.079	7.552	0.051	0.051	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.059	-0.109	9.768	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.060	0.122	11.897	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.143	-0.058	13.248	0.044	0.044	0.000	0.000	0.000	0.000
12	A	11	TYR	0	-0.130	0.056	14.175	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.047	-0.135	16.068	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	12	TYR	0	-0.069	0.102	15.996	0.004	0.004	0.000	0.000	0.000	0.000
15	A	13	LYS	0	0.143	-0.057	19.812	0.013	0.013	0.000	0.000	0.000	0.000
16	A	13	LYS	1	0.749	1.034	23.333	0.187	0.187	0.000	0.000	0.000	0.000
17	A	14	LYS	0	0.057	-0.143	23.005	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	14	LYS	1	0.744	1.015	22.956	0.181	0.181	0.000	0.000	0.000	0.000
19	A	15	GLY	0	-0.044	-0.110	24.939	0.012	0.012	0.000	0.000	0.000	0.000
20	A	16	LYS	0	0.077	0.017	26.235	0.015	0.015	0.000	0.000	0.000	0.000
21	A	16	LYS	1	0.796	1.044	25.174	0.247	0.247	0.000	0.000	0.000	0.000
22	A	17	GLU	0	0.101	-0.113	25.621	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	17	GLU	-1	-0.986	-0.830	27.546	-0.228	-0.228	0.000	0.000	0.000	0.000
24	A	18	PHE	0	-0.076	-0.163	23.784	0.018	0.018	0.000	0.000	0.000	0.000
25	A	18	PHE	0	0.006	0.148	22.867	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	19	GLY	0	0.151	-0.052	25.308	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	20	ILE	0	0.096	-0.006	27.179	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	20	ILE	0	-0.086	0.091	29.695	0.003	0.003	0.000	0.000	0.000	0.000
29	A	21	LEU	0	0.041	-0.111	25.535	0.014	0.014	0.000	0.000	0.000	0.000
30	A	21	LEU	0	-0.064	0.101	22.945	0.002	0.002	0.000	0.000	0.000	0.000
31	A	22	GLU	0	0.128	-0.115	23.945	0.002	0.002	0.000	0.000	0.000	0.000
32	A	22	GLU	-1	-0.968	-0.823	22.141	-0.362	-0.362	0.000	0.000	0.000	0.000
33	A	23	LYS	0	0.076	-0.086	24.764	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	23	LYS	1	0.824	1.054	29.222	0.185	0.185	0.000	0.000	0.000	0.000
35	A	24	LYS	0	0.156	-0.069	28.206	0.006	0.006	0.000	0.000	0.000	0.000
36	A	24	LYS	1	0.842	1.056	28.816	0.181	0.181	0.000	0.000	0.000	0.000
37	A	25	MET	0	0.041	-0.116	24.200	0.020	0.020	0.000	0.000	0.000	0.000
38	A	25	MET	0	-0.085	0.102	20.240	0.005	0.005	0.000	0.000	0.000	0.000
39	A	26	LYS	0	0.080	-0.090	25.606	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	26	LYS	1	0.752	1.036	24.610	0.287	0.287	0.000	0.000	0.000	0.000
41	A	27	GLU	0	0.067	-0.111	26.514	0.002	0.002	0.000	0.000	0.000	0.000
42	A	27	GLU	-1	-0.961	-0.852	30.564	-0.186	-0.186	0.000	0.000	0.000	0.000
43	A	28	ILE	0	0.125	-0.060	28.514	0.014	0.014	0.000	0.000	0.000	0.000
44	A	28	ILE	0	-0.077	0.089	27.522	0.000	0.000	0.000	0.000	0.000	0.000
45	A	29	PHE	0	0.152	-0.043	25.754	0.014	0.014	0.000	0.000	0.000	0.000
46	A	29	PHE	0	-0.115	0.065	23.393	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	30	ASN	0	0.035	-0.095	26.991	0.003	0.003	0.000	0.000	0.000	0.000
48	A	30	ASN	0	-0.126	0.024	28.537	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	31	GLU	0	0.131	-0.062	29.913	0.010	0.010	0.000	0.000	0.000	0.000
50	A	31	GLU	-1	-1.058	-0.870	32.055	-0.163	-0.163	0.000	0.000	0.000	0.000
51	A	32	THR	0	-0.065	-0.133	30.205	0.013	0.013	0.000	0.000	0.000	0.000
52	A	32	THR	0	-0.058	0.044	28.938	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	33	GLY	0	0.017	-0.064	27.706	0.006	0.006	0.000	0.000	0.000	0.000
54	A	34	VAL	0	0.054	-0.045	25.016	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	34	VAL	0	-0.103	0.122	24.661	0.000	0.000	0.000	0.000	0.000	0.000
56	A	35	SER	0	0.061	-0.083	21.404	0.018	0.018	0.000	0.000	0.000	0.000
57	A	35	SER	0	-0.018	0.077	20.229	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	36	LEU	0	-0.021	-0.118	21.635	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	36	LEU	0	-0.065	0.101	23.469	0.005	0.005	0.000	0.000	0.000	0.000
60	A	37	GLU	0	0.050	-0.142	17.947	0.009	0.009	0.000	0.000	0.000	0.000
61	A	37	GLU	-1	-0.893	-0.788	15.531	-0.714	-0.714	0.000	0.000	0.000	0.000
62	A	38	PRO	0	-0.049	-0.119	18.024	0.037	0.037	0.000	0.000	0.000	0.000
63	A	39	VAL	0	0.127	0.009	17.944	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	39	VAL	0	-0.089	0.107	19.960	0.006	0.006	0.000	0.000	0.000	0.000
65	A	40	ASN	0	0.084	-0.074	16.876	0.018	0.018	0.000	0.000	0.000	0.000
66	A	40	ASN	0	-0.135	0.058	13.541	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	41	SER	0	0.040	-0.074	18.012	0.034	0.034	0.000	0.000	0.000	0.000
68	A	41	SER	0	-0.031	0.066	21.148	0.015	0.015	0.000	0.000	0.000	0.000
69	A	42	GLU	0	0.115	-0.087	20.142	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	42	GLU	-1	-0.936	-0.791	23.811	-0.181	-0.181	0.000	0.000	0.000	0.000
71	A	43	LEU	0	0.126	-0.100	22.619	0.009	0.009	0.000	0.000	0.000	0.000
72	A	43	LEU	0	-0.108	0.085	23.446	0.002	0.002	0.000	0.000	0.000	0.000
73	A	44	ILE	0	0.072	-0.076	19.232	0.008	0.008	0.000	0.000	0.000	0.000
74	A	44	ILE	0	-0.063	0.090	18.298	0.005	0.005	0.000	0.000	0.000	0.000
75	A	45	GLY	0	-0.004	-0.107	16.139	0.039	0.039	0.000	0.000	0.000	0.000
76	A	46	ARG	0	0.117	0.032	12.305	0.016	0.016	0.000	0.000	0.000	0.000
77	A	46	ARG	1	0.741	0.999	9.905	1.216	1.216	0.000	0.000	0.000	0.000
78	A	47	ILE	0	0.051	-0.087	9.899	0.070	0.070	0.000	0.000	0.000	0.000
79	A	47	ILE	0	-0.087	0.084	9.546	0.025	0.025	0.000	0.000	0.000	0.000
80	A	48	PHE	0	0.164	-0.061	5.698	-0.071	-0.095	-0.002	0.000	0.026	0.000
81	A	48	PHE	0	-0.128	0.074	4.621	-0.136	-0.073	-0.001	-0.020	-0.042	0.000
82	A	49	LEU	0	0.144	-0.093	4.673	0.323	0.392	-0.002	-0.012	-0.055	0.000
83	A	49	LEU	0	-0.118	0.109	5.509	0.021	0.021	0.000	0.000	0.000	0.000
84	A	50	LYS	0	0.137	-0.094	2.785	-0.609	0.739	0.792	-1.131	-1.010	-0.010
85	A	50	LYS	1	0.817	1.043	3.637	-2.933	-2.723	0.006	-0.054	-0.162	0.000
86	A	51	ILE	0	0.025	-0.108	3.859	-0.973	-0.969	0.004	-0.005	-0.004	0.000
87	A	51	ILE	0	-0.048	0.099	5.575	-0.084	-0.084	0.000	0.000	0.000	0.000
88	A	52	SER	0	-0.005	-0.088	6.591	0.689	0.689	0.000	0.000	0.000	0.000
89	A	52	SER	0	-0.032	0.087	8.842	0.101	0.101	0.000	0.000	0.000	0.000
90	A	53	VAL	0	0.069	-0.099	9.270	-0.206	-0.206	0.000	0.000	0.000	0.000
91	A	53	VAL	0	-0.071	0.085	10.917	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	54	LEU	0	0.139	-0.076	12.531	0.108	0.108	0.000	0.000	0.000	0.000
93	A	54	LEU	0	-0.135	0.102	14.481	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	55	GLU	0	0.057	-0.140	15.649	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	55	GLU	-1	-0.969	-0.820	16.740	0.583	0.583	0.000	0.000	0.000	0.000
96	A	56	GLU	0	0.105	-0.122	18.223	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	56	GLU	-1	-1.030	-0.877	21.583	0.300	0.300	0.000	0.000	0.000	0.000
98	A	57	GLY	0	-0.090	-0.141	21.576	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	58	GLU	0	0.057	-0.042	20.094	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	58	GLU	-1	-0.836	-0.753	17.812	0.619	0.619	0.000	0.000	0.000	0.000
101	A	59	GLU	0	-0.019	-0.130	20.621	0.016	0.016	0.000	0.000	0.000	0.000
102	A	59	GLU	-1	-0.996	-0.846	22.391	0.239	0.239	0.000	0.000	0.000	0.000
103	A	60	VAL	0	0.032	-0.119	17.700	0.052	0.052	0.000	0.000	0.000	0.000
104	A	60	VAL	0	-0.056	0.089	17.218	0.000	0.000	0.000	0.000	0.000	0.000
105	A	61	PRO	0	0.046	-0.058	15.192	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	62	SER	0	0.019	0.021	18.416	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	62	SER	0	-0.018	0.075	21.911	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	63	PHE	0	0.086	-0.094	19.795	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	63	PHE	0	-0.059	0.080	21.419	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	64	ALA	0	0.134	-0.060	16.461	0.046	0.046	0.000	0.000	0.000	0.000
111	A	64	ALA	0	-0.082	0.094	15.830	0.004	0.004	0.000	0.000	0.000	0.000
112	A	65	ILE	0	0.070	-0.109	17.773	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	65	ILE	0	-0.074	0.103	20.803	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	66	LYS	0	0.055	-0.108	18.566	0.054	0.054	0.000	0.000	0.000	0.000
115	A	66	LYS	1	0.683	0.976	16.242	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	67	ALA	0	0.141	-0.077	19.331	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	67	ALA	0	-0.087	0.086	21.899	0.004	0.004	0.000	0.000	0.000	0.000
118	A	68	LEU	0	0.000	-0.135	21.083	0.021	0.021	0.000	0.000	0.000	0.000
119	A	68	LEU	0	-0.067	0.126	21.108	0.000	0.000	0.000	0.000	0.000	0.000
120	A	69	THR	0	0.050	-0.092	23.410	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	69	THR	0	-0.022	0.075	23.374	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	70	PRO	0	-0.007	-0.102	25.504	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	71	LYS	0	0.094	0.004	27.588	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	71	LYS	1	0.750	0.978	26.856	-0.183	-0.183	0.000	0.000	0.000	0.000
125	A	72	GLU	0	0.058	-0.110	26.514	0.010	0.010	0.000	0.000	0.000	0.000
126	A	72	GLU	-1	-1.011	-0.835	29.099	0.082	0.082	0.000	0.000	0.000	0.000
127	A	73	ASN	0	0.017	-0.077	25.398	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	73	ASN	0	-0.091	0.048	26.385	0.010	0.010	0.000	0.000	0.000	0.000
129	A	74	ALA	0	0.208	-0.082	21.886	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	74	ALA	0	-0.067	0.120	21.207	0.003	0.003	0.000	0.000	0.000	0.000
131	A	75	VAL	0	-0.021	-0.123	22.517	0.036	0.036	0.000	0.000	0.000	0.000
132	A	75	VAL	0	-0.082	0.084	24.309	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	76	ASP	0	0.087	-0.067	24.463	0.012	0.012	0.000	0.000	0.000	0.000
134	A	76	ASP	-1	-0.889	-0.825	25.871	0.211	0.211	0.000	0.000	0.000	0.000
135	A	77	LEU	0	0.000	-0.125	21.622	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	77	LEU	0	-0.089	0.101	20.864	0.000	0.000	0.000	0.000	0.000	0.000
137	A	78	PRO	0	0.013	-0.067	19.227	0.013	0.013	0.000	0.000	0.000	0.000
138	A	79	LEU	0	0.139	-0.006	15.155	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	79	LEU	0	-0.123	0.095	12.121	0.014	0.014	0.000	0.000	0.000	0.000
140	A	80	GLY	0	-0.085	-0.151	14.248	0.049	0.049	0.000	0.000	0.000	0.000
141	A	81	ASP	0	0.085	0.010	14.929	0.035	0.035	0.000	0.000	0.000	0.000
142	A	81	ASP	-1	-0.906	-0.817	18.855	0.470	0.470	0.000	0.000	0.000	0.000
143	A	82	TRP	0	0.055	-0.136	18.637	0.005	0.005	0.000	0.000	0.000	0.000
144	A	82	TRP	0	-0.164	0.069	19.176	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	83	THR	0	0.004	-0.067	21.491	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	83	THR	0	-0.026	0.040	22.007	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	84	ASP	0	0.101	-0.131	24.190	0.001	0.001	0.000	0.000	0.000	0.000
148	A	84	ASP	-1	-0.922	-0.792	28.105	0.205	0.205	0.000	0.000	0.000	0.000
149	A	85	LEU	0	-0.011	-0.115	25.137	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	85	LEU	0	-0.044	0.136	21.687	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	86	LYS	0	0.045	-0.116	26.384	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	86	LYS	1	0.786	1.008	30.102	-0.179	-0.179	0.000	0.000	0.000	0.000
153	A	87	ASN	0	0.126	-0.037	29.142	0.004	0.004	0.000	0.000	0.000	0.000
154	A	87	ASN	0	-0.171	0.040	31.042	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	88	VAL	0	0.049	-0.118	26.020	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	88	VAL	0	-0.050	0.112	24.880	0.004	0.004	0.000	0.000	0.000	0.000
157	A	89	PHE	0	0.144	-0.104	26.555	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	89	PHE	0	-0.110	0.104	25.517	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	90	VAL	0	0.057	-0.104	24.369	0.010	0.010	0.000	0.000	0.000	0.000
160	A	90	VAL	0	-0.097	0.097	23.957	0.002	0.002	0.000	0.000	0.000	0.000
161	A	91	GLU	0	0.108	-0.105	23.064	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	91	GLU	-1	-1.031	-0.862	21.382	0.039	0.039	0.000	0.000	0.000	0.000
163	A	92	GLU	0	0.013	-0.120	20.672	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	92	GLU	-1	-0.878	-0.813	19.299	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	93	ILE	0	0.035	-0.101	21.194	0.029	0.029	0.000	0.000	0.000	0.000
166	A	93	ILE	0	-0.074	0.083	22.568	0.002	0.002	0.000	0.000	0.000	0.000
167	A	94	ASP	0	0.042	-0.098	18.300	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	94	ASP	-1	-0.890	-0.813	17.624	0.051	0.051	0.000	0.000	0.000	0.000
169	A	95	TYR	0	0.127	-0.079	19.386	0.042	0.042	0.000	0.000	0.000	0.000
170	A	95	TYR	0	-0.099	0.080	21.916	0.004	0.004	0.000	0.000	0.000	0.000
171	A	96	LEU	0	0.066	-0.105	17.128	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	96	LEU	0	-0.158	0.081	14.533	0.018	0.018	0.000	0.000	0.000	0.000
173	A	97	ASP	0	0.112	-0.115	17.150	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	97	ASP	-1	-0.919	-0.787	17.050	0.013	0.013	0.000	0.000	0.000	0.000
175	A	98	SER	0	-0.006	-0.089	17.437	0.046	0.046	0.000	0.000	0.000	0.000
176	A	98	SER	0	-0.023	0.078	20.825	0.007	0.007	0.000	0.000	0.000	0.000
177	A	99	TYR	0	0.039	-0.112	17.935	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	99	TYR	0	-0.144	0.068	16.957	0.005	0.005	0.000	0.000	0.000	0.000
179	A	100	GLY	0	-0.006	-0.115	18.034	0.023	0.023	0.000	0.000	0.000	0.000
180	A	101	ASP	0	0.083	-0.010	19.347	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	101	ASP	-1	-0.908	-0.794	18.617	0.221	0.221	0.000	0.000	0.000	0.000
182	A	102	MET	0	0.107	-0.082	15.242	0.058	0.058	0.000	0.000	0.000	0.000
183	A	102	MET	0	-0.147	0.083	13.172	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	103	LYS	0	0.077	-0.098	14.934	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	103	LYS	1	0.768	1.024	15.503	-0.241	-0.241	0.000	0.000	0.000	0.000
186	A	104	ILE	0	0.071	-0.118	12.610	0.129	0.129	0.000	0.000	0.000	0.000
187	A	104	ILE	0	-0.087	0.108	11.894	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	105	LEU	0	0.151	-0.069	12.116	-0.062	-0.062	0.000	0.000	0.000	0.000
189	A	105	LEU	0	-0.115	0.106	11.905	0.032	0.032	0.000	0.000	0.000	0.000
190	A	106	SER	0	0.023	-0.112	11.532	0.000	0.000	0.000	0.000	0.000	0.000
191	A	106	SER	0	-0.006	0.099	13.272	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	107	GLU	0	0.139	-0.048	11.920	0.046	0.046	0.000	0.000	0.000	0.000
193	A	107	GLU	-1	-0.966	-0.823	10.830	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	108	LYS	0	0.165	-0.026	12.043	-0.119	-0.119	0.000	0.000	0.000	0.000
195	A	108	LYS	1	0.720	0.976	10.996	0.566	0.566	0.000	0.000	0.000	0.000
196	A	109	ASN	0	0.066	-0.063	11.798	0.073	0.073	0.000	0.000	0.000	0.000
197	A	109	ASN	0	-0.084	0.051	11.159	0.043	0.043	0.000	0.000	0.000	0.000
198	A	110	TRP	0	0.100	-0.084	7.990	-0.253	-0.253	0.000	0.000	0.000	0.000
199	A	110	TRP	0	-0.112	0.053	4.904	-0.172	-0.131	-0.001	-0.009	-0.030	0.000
200	A	111	TYR	0	0.085	-0.098	7.672	0.163	0.163	0.000	0.000	0.000	0.000
201	A	111	TYR	0	-0.032	0.127	8.637	0.005	0.005	0.000	0.000	0.000	0.000
202	A	112	LYS	0	0.103	-0.083	6.833	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	112	LYS	1	0.731	0.972	7.367	-0.151	-0.151	0.000	0.000	0.000	0.000
204	A	113	ILE	0	0.074	-0.085	8.033	-0.167	-0.167	0.000	0.000	0.000	0.000
205	A	113	ILE	0	-0.082	0.096	8.210	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	114	TYR	0	0.082	-0.084	9.514	0.320	0.320	0.000	0.000	0.000	0.000
207	A	114	TYR	0	-0.065	0.093	11.024	0.110	0.110	0.000	0.000	0.000	0.000
208	A	115	VAL	0	0.095	-0.114	12.308	-0.132	-0.132	0.000	0.000	0.000	0.000
209	A	115	VAL	0	-0.069	0.114	11.881	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	116	PRO	0	0.092	-0.051	14.433	0.077	0.077	0.000	0.000	0.000	0.000
211	A	117	TYR	0	0.136	0.016	16.917	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	117	TYR	0	-0.026	0.123	17.186	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	118	SER	0	0.027	-0.139	17.837	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	118	SER	0	-0.002	0.103	21.811	0.003	0.003	0.000	0.000	0.000	0.000
215	A	119	SER	0	-0.085	-0.124	19.333	-0.033	-0.033	0.000	0.000	0.000	0.000
216	A	119	SER	0	-0.039	0.050	18.415	0.005	0.005	0.000	0.000	0.000	0.000
217	A	120	VAL	0	-0.027	-0.124	15.594	-0.061	-0.061	0.000	0.000	0.000	0.000
218	A	120	VAL	0	-0.066	0.111	14.027	0.003	0.003	0.000	0.000	0.000	0.000
219	A	121	LYS	0	0.185	-0.056	16.363	0.036	0.036	0.000	0.000	0.000	0.000
220	A	121	LYS	1	0.772	1.045	19.411	-0.288	-0.288	0.000	0.000	0.000	0.000
221	A	122	LYS	0	-0.013	-0.086	18.426	0.013	0.013	0.000	0.000	0.000	0.000
222	A	122	LYS	1	0.873	1.026	20.900	-0.173	-0.173	0.000	0.000	0.000	0.000
223	A	123	LYS	0	0.110	-0.064	16.369	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	123	LYS	1	0.876	1.065	15.793	-0.198	-0.198	0.000	0.000	0.000	0.000
225	A	124	ASN	0	0.071	-0.040	13.740	0.076	0.076	0.000	0.000	0.000	0.000
226	A	124	ASN	0	-0.129	0.036	14.346	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	125	ARG	0	0.193	-0.104	10.027	0.048	0.048	0.000	0.000	0.000	0.000
228	A	125	ARG	1	0.757	0.999	6.990	0.512	0.512	0.000	0.000	0.000	0.000
229	A	126	ASN	0	0.069	-0.076	11.060	-0.030	-0.030	0.000	0.000	0.000	0.000
230	A	126	ASN	0	-0.105	0.058	13.330	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	127	GLU	0	0.105	-0.120	13.569	-0.053	-0.053	0.000	0.000	0.000	0.000
232	A	127	GLU	-1	-0.887	-0.796	15.538	0.150	0.150	0.000	0.000	0.000	0.000
233	A	128	LEU	0	0.020	-0.088	11.581	-0.049	-0.049	0.000	0.000	0.000	0.000
234	A	128	LEU	0	-0.086	0.105	10.693	0.011	0.011	0.000	0.000	0.000	0.000
235	A	129	VAL	0	0.156	-0.062	10.589	0.041	0.041	0.000	0.000	0.000	0.000
236	A	129	VAL	0	-0.097	0.088	8.548	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	130	GLU	0	0.108	-0.091	11.226	-0.057	-0.057	0.000	0.000	0.000	0.000
238	A	130	GLU	-1	-0.953	-0.836	15.818	-0.129	-0.129	0.000	0.000	0.000	0.000
239	A	131	GLU	0	0.026	-0.139	14.872	-0.040	-0.040	0.000	0.000	0.000	0.000
240	A	131	GLU	-1	-0.932	-0.836	14.850	0.064	0.064	0.000	0.000	0.000	0.000
241	A	132	PHE	0	0.141	-0.050	11.623	0.001	0.001	0.000	0.000	0.000	0.000
242	A	132	PHE	0	-0.109	0.069	10.243	0.014	0.014	0.000	0.000	0.000	0.000
243	A	133	MET	0	0.119	-0.095	13.154	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	133	MET	0	-0.133	0.094	12.534	-0.043	-0.043	0.000	0.000	0.000	0.000
245	A	134	LYS	0	0.041	-0.129	14.561	-0.031	-0.031	0.000	0.000	0.000	0.000
246	A	134	LYS	1	0.719	1.023	17.971	0.042	0.042	0.000	0.000	0.000	0.000
247	A	135	TYR	0	0.109	-0.055	16.403	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	135	TYR	0	-0.123	0.020	14.169	0.003	0.003	0.000	0.000	0.000	0.000
249	A	136	PHE	0	0.145	-0.058	14.717	0.016	0.016	0.000	0.000	0.000	0.000
250	A	136	PHE	0	-0.123	0.062	13.803	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	137	PHE	0	0.050	-0.082	15.934	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	137	PHE	0	-0.102	0.076	17.089	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	138	GLU	0	0.118	-0.111	19.010	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	138	GLU	-1	-0.927	-0.784	20.562	-0.043	-0.043	0.000	0.000	0.000	0.000
255	A	139	SER	0	-0.010	-0.094	18.888	0.012	0.012	0.000	0.000	0.000	0.000
256	A	139	SER	0	-0.078	0.035	17.936	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	140	LYS	0	-0.073	-0.148	20.238	0.009	0.009	0.000	0.000	0.000	0.000
258	A	140	LYS	1	0.884	1.068	16.253	0.266	0.266	0.000	0.000	0.000	0.000
259	A	141	GLY	0	-0.023	-0.090	21.283	0.000	0.000	0.000	0.000	0.000	0.000
260	A	142	TRP	0	0.051	-0.005	22.626	0.010	0.010	0.000	0.000	0.000	0.000
261	A	142	TRP	0	-0.079	0.103	18.707	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	143	ASN	0	0.206	-0.083	23.131	0.008	0.008	0.000	0.000	0.000	0.000
263	A	143	ASN	0	-0.168	0.072	25.794	0.003	0.003	0.000	0.000	0.000	0.000
264	A	144	PRO	0	0.048	-0.077	20.098	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	145	GLY	0	-0.007	0.004	21.563	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	146	GLU	0	0.007	-0.030	24.003	0.002	0.002	0.000	0.000	0.000	0.000
267	A	146	GLU	-1	-0.887	-0.809	24.754	-0.144	-0.144	0.000	0.000	0.000	0.000
268	A	147	TYR	0	0.077	-0.131	20.146	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	147	TYR	0	-0.092	0.086	19.243	0.004	0.004	0.000	0.000	0.000	0.000
270	A	148	THR	0	-0.003	-0.044	19.282	0.031	0.031	0.000	0.000	0.000	0.000
271	A	148	THR	0	-0.015	0.048	19.427	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	149	PHE	0	0.037	-0.084	14.842	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	149	PHE	0	-0.036	0.095	13.016	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	150	SER	0	-0.009	-0.099	13.698	0.084	0.084	0.000	0.000	0.000	0.000
275	A	150	SER	0	-0.024	0.066	13.186	0.035	0.035	0.000	0.000	0.000	0.000
276	A	151	VAL	0	0.095	-0.079	9.651	-0.095	-0.095	0.000	0.000	0.000	0.000
277	A	151	VAL	0	-0.100	0.069	7.918	0.023	0.023	0.000	0.000	0.000	0.000
278	A	152	GLN	0	0.062	-0.089	8.282	0.294	0.294	0.000	0.000	0.000	0.000
279	A	152	GLN	0	-0.063	0.096	8.792	0.174	0.174	0.000	0.000	0.000	0.000
280	A	153	GLU	0	0.119	-0.096	5.032	-0.979	-0.979	0.000	0.000	0.000	0.000
281	A	153	GLU	-1	-0.863	-0.779	5.316	-0.660	-0.660	0.000	0.000	0.000	0.000
282	A	154	ILE	0	-0.129	-0.119	3.163	-0.322	0.641	0.055	-0.384	-0.634	-0.003
283	A	154	ILE	0	0.036	0.026	3.747	-0.114	0.026	0.008	0.028	-0.176	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ILE)