FMO DATABASE

FMODB ID: VV5N1

Calculation Name: 1O22-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1348129.427032
FMO2-HF: Nuclear repulsion	1287831.102662
FMO2-HF: Total energy	-60298.32437
FMO2-MP2: Total energy	-60476.055104

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(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.
-3.777	0.75	0.363	-2.279	-2.61	-0.004

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 : 0.090 / q_NPA : 0.043

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	-0.046	0.103	3.768	0.117	0.544	0.005	-0.165	-0.267	0.000
5	A	8	GLU	0	0.157	-0.081	3.864	-1.689	-0.076	-0.010	-0.915	-0.687	0.004
6	A	8	GLU	-1	-0.918	-0.790	6.856	-1.847	-1.847	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.027	-0.108	6.814	0.291	0.291	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.070	0.082	7.762	0.056	0.056	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.063	-0.113	9.896	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.058	0.129	12.277	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.112	-0.066	13.463	0.045	0.045	0.000	0.000	0.000	0.000
12	A	11	TYR	0	-0.117	0.057	14.442	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.080	-0.116	16.446	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	12	TYR	0	-0.079	0.092	16.136	0.002	0.002	0.000	0.000	0.000	0.000
15	A	13	LYS	0	0.121	-0.068	20.184	0.012	0.012	0.000	0.000	0.000	0.000
16	A	13	LYS	1	0.741	1.031	23.557	0.217	0.217	0.000	0.000	0.000	0.000
17	A	14	LYS	0	0.065	-0.125	23.457	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	14	LYS	1	0.750	1.013	23.153	0.221	0.221	0.000	0.000	0.000	0.000
19	A	15	GLY	0	-0.045	-0.114	25.652	0.012	0.012	0.000	0.000	0.000	0.000
20	A	16	LYS	0	0.076	0.001	26.866	0.017	0.017	0.000	0.000	0.000	0.000
21	A	16	LYS	1	0.768	1.030	25.238	0.281	0.281	0.000	0.000	0.000	0.000
22	A	17	GLU	0	0.082	-0.091	26.223	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	17	GLU	-1	-0.930	-0.826	27.755	-0.258	-0.258	0.000	0.000	0.000	0.000
24	A	18	PHE	0	-0.074	-0.166	24.214	0.012	0.012	0.000	0.000	0.000	0.000
25	A	18	PHE	0	0.009	0.150	22.978	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	19	GLY	0	0.161	-0.036	25.704	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	20	ILE	0	0.066	-0.005	27.133	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	20	ILE	0	-0.084	0.089	29.648	0.003	0.003	0.000	0.000	0.000	0.000
29	A	21	LEU	0	0.041	-0.118	26.021	0.018	0.018	0.000	0.000	0.000	0.000
30	A	21	LEU	0	-0.066	0.100	23.615	0.003	0.003	0.000	0.000	0.000	0.000
31	A	22	GLU	0	0.116	-0.109	23.915	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	22	GLU	-1	-0.952	-0.831	22.221	-0.390	-0.390	0.000	0.000	0.000	0.000
33	A	23	LYS	0	0.102	-0.070	24.753	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	23	LYS	1	0.783	1.039	29.245	0.200	0.200	0.000	0.000	0.000	0.000
35	A	24	LYS	0	0.128	-0.069	28.117	0.005	0.005	0.000	0.000	0.000	0.000
36	A	24	LYS	1	0.856	1.059	28.931	0.201	0.201	0.000	0.000	0.000	0.000
37	A	25	MET	0	0.060	-0.111	24.145	0.023	0.023	0.000	0.000	0.000	0.000
38	A	25	MET	0	-0.098	0.098	20.277	0.005	0.005	0.000	0.000	0.000	0.000
39	A	26	LYS	0	0.072	-0.091	25.550	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	26	LYS	1	0.709	1.011	24.823	0.302	0.302	0.000	0.000	0.000	0.000
41	A	27	GLU	0	0.089	-0.093	26.570	0.003	0.003	0.000	0.000	0.000	0.000
42	A	27	GLU	-1	-0.942	-0.858	30.750	-0.200	-0.200	0.000	0.000	0.000	0.000
43	A	28	ILE	0	0.145	-0.054	28.845	0.015	0.015	0.000	0.000	0.000	0.000
44	A	28	ILE	0	-0.065	0.091	27.866	0.000	0.000	0.000	0.000	0.000	0.000
45	A	29	PHE	0	0.173	-0.038	26.068	0.015	0.015	0.000	0.000	0.000	0.000
46	A	29	PHE	0	-0.110	0.067	23.210	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	30	ASN	0	0.026	-0.090	27.323	0.005	0.005	0.000	0.000	0.000	0.000
48	A	30	ASN	0	-0.123	0.029	29.050	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	31	GLU	0	0.130	-0.078	30.347	0.011	0.011	0.000	0.000	0.000	0.000
50	A	31	GLU	-1	-1.061	-0.866	32.254	-0.178	-0.178	0.000	0.000	0.000	0.000
51	A	32	THR	0	-0.097	-0.140	30.529	0.015	0.015	0.000	0.000	0.000	0.000
52	A	32	THR	0	-0.042	0.053	29.337	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	33	GLY	0	0.021	-0.071	27.739	0.006	0.006	0.000	0.000	0.000	0.000
54	A	34	VAL	0	0.066	-0.034	25.375	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	34	VAL	0	-0.112	0.112	25.060	0.001	0.001	0.000	0.000	0.000	0.000
56	A	35	SER	0	0.066	-0.068	21.541	0.014	0.014	0.000	0.000	0.000	0.000
57	A	35	SER	0	-0.016	0.074	20.313	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	36	LEU	0	-0.033	-0.124	21.953	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	36	LEU	0	-0.059	0.096	23.458	0.005	0.005	0.000	0.000	0.000	0.000
60	A	37	GLU	0	0.054	-0.128	18.178	0.002	0.002	0.000	0.000	0.000	0.000
61	A	37	GLU	-1	-0.885	-0.782	15.574	-0.792	-0.792	0.000	0.000	0.000	0.000
62	A	38	PRO	0	-0.029	-0.120	18.144	0.047	0.047	0.000	0.000	0.000	0.000
63	A	39	VAL	0	0.112	0.006	18.166	-0.072	-0.072	0.000	0.000	0.000	0.000
64	A	39	VAL	0	-0.084	0.108	20.171	0.006	0.006	0.000	0.000	0.000	0.000
65	A	40	ASN	0	0.069	-0.079	17.147	0.028	0.028	0.000	0.000	0.000	0.000
66	A	40	ASN	0	-0.128	0.058	13.823	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	41	SER	0	0.039	-0.071	18.295	0.036	0.036	0.000	0.000	0.000	0.000
68	A	41	SER	0	-0.034	0.067	21.199	0.017	0.017	0.000	0.000	0.000	0.000
69	A	42	GLU	0	0.111	-0.088	20.466	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	42	GLU	-1	-0.915	-0.794	24.158	-0.212	-0.212	0.000	0.000	0.000	0.000
71	A	43	LEU	0	0.125	-0.085	22.865	0.010	0.010	0.000	0.000	0.000	0.000
72	A	43	LEU	0	-0.107	0.081	23.841	0.002	0.002	0.000	0.000	0.000	0.000
73	A	44	ILE	0	0.051	-0.084	19.537	0.010	0.010	0.000	0.000	0.000	0.000
74	A	44	ILE	0	-0.064	0.086	18.616	0.005	0.005	0.000	0.000	0.000	0.000
75	A	45	GLY	0	0.023	-0.099	16.481	0.044	0.044	0.000	0.000	0.000	0.000
76	A	46	ARG	0	0.103	0.037	12.610	0.017	0.017	0.000	0.000	0.000	0.000
77	A	46	ARG	1	0.740	0.980	10.237	1.325	1.325	0.000	0.000	0.000	0.000
78	A	47	ILE	0	0.059	-0.073	10.158	0.096	0.096	0.000	0.000	0.000	0.000
79	A	47	ILE	0	-0.091	0.073	9.841	0.023	0.023	0.000	0.000	0.000	0.000
80	A	48	PHE	0	0.119	-0.078	5.865	-0.047	-0.066	-0.002	0.000	0.021	0.000
81	A	48	PHE	0	-0.097	0.083	4.779	-0.076	-0.032	-0.001	-0.009	-0.034	0.000
82	A	49	LEU	0	0.142	-0.096	4.888	0.396	0.464	-0.002	-0.007	-0.058	0.000
83	A	49	LEU	0	-0.115	0.106	5.745	0.052	0.052	0.000	0.000	0.000	0.000
84	A	50	LYS	0	0.128	-0.093	2.938	-0.634	0.428	0.260	-0.700	-0.623	-0.004
85	A	50	LYS	1	0.740	1.007	3.727	-2.509	-2.351	0.001	-0.030	-0.130	0.000
86	A	51	ILE	0	0.086	-0.076	3.899	-0.609	-0.613	0.001	-0.003	0.005	0.000
87	A	51	ILE	0	-0.033	0.093	5.541	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	52	SER	0	-0.035	-0.085	6.067	1.082	1.082	0.000	0.000	0.000	0.000
89	A	52	SER	0	0.019	0.073	7.280	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	53	VAL	0	-0.008	-0.097	8.834	-0.220	-0.220	0.000	0.000	0.000	0.000
91	A	53	VAL	0	-0.062	0.089	10.807	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	54	LEU	0	0.111	-0.075	12.360	0.145	0.145	0.000	0.000	0.000	0.000
93	A	54	LEU	0	-0.108	0.091	14.185	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	55	GLU	0	0.132	-0.105	15.468	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	55	GLU	-1	-0.966	-0.824	16.919	0.612	0.612	0.000	0.000	0.000	0.000
96	A	56	GLU	0	0.063	-0.110	18.318	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	56	GLU	-1	-0.916	-0.813	21.808	0.317	0.317	0.000	0.000	0.000	0.000
98	A	57	GLY	0	-0.055	-0.146	21.743	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	58	GLU	0	0.053	-0.016	19.527	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	58	GLU	-1	-0.879	-0.765	17.233	0.670	0.670	0.000	0.000	0.000	0.000
101	A	59	GLU	0	0.042	-0.128	20.628	0.005	0.005	0.000	0.000	0.000	0.000
102	A	59	GLU	-1	-0.997	-0.845	22.304	0.238	0.238	0.000	0.000	0.000	0.000
103	A	60	VAL	0	0.029	-0.127	17.816	0.054	0.054	0.000	0.000	0.000	0.000
104	A	60	VAL	0	-0.077	0.112	17.629	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	61	PRO	0	0.035	-0.081	14.771	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	62	SER	0	0.052	0.011	18.002	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	62	SER	0	-0.016	0.088	21.507	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	63	PHE	0	0.069	-0.104	19.943	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	63	PHE	0	-0.071	0.086	21.444	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	64	ALA	0	0.101	-0.076	16.453	0.054	0.054	0.000	0.000	0.000	0.000
111	A	64	ALA	0	-0.059	0.100	15.922	0.005	0.005	0.000	0.000	0.000	0.000
112	A	65	ILE	0	0.046	-0.117	17.873	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	65	ILE	0	-0.067	0.108	20.468	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	66	LYS	0	0.096	-0.092	18.147	0.059	0.059	0.000	0.000	0.000	0.000
115	A	66	LYS	1	0.676	0.972	16.039	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	67	ALA	0	0.114	-0.100	18.898	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	67	ALA	0	-0.080	0.098	21.560	0.004	0.004	0.000	0.000	0.000	0.000
118	A	68	LEU	0	0.012	-0.113	20.618	0.030	0.030	0.000	0.000	0.000	0.000
119	A	68	LEU	0	-0.058	0.119	20.861	0.000	0.000	0.000	0.000	0.000	0.000
120	A	69	THR	0	0.059	-0.091	23.126	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	69	THR	0	-0.017	0.080	23.299	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	70	PRO	0	-0.014	-0.098	25.598	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	71	LYS	0	0.082	0.012	27.264	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	71	LYS	1	0.734	0.968	26.338	-0.211	-0.211	0.000	0.000	0.000	0.000
125	A	72	GLU	0	0.066	-0.113	26.006	0.014	0.014	0.000	0.000	0.000	0.000
126	A	72	GLU	-1	-1.007	-0.838	28.967	0.097	0.097	0.000	0.000	0.000	0.000
127	A	73	ASN	0	0.010	-0.087	25.035	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	73	ASN	0	-0.084	0.049	26.231	0.011	0.011	0.000	0.000	0.000	0.000
129	A	74	ALA	0	0.185	-0.074	21.796	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	74	ALA	0	-0.061	0.113	21.130	0.005	0.005	0.000	0.000	0.000	0.000
131	A	75	VAL	0	-0.012	-0.107	22.131	0.043	0.043	0.000	0.000	0.000	0.000
132	A	75	VAL	0	-0.066	0.083	24.219	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	76	ASP	0	0.066	-0.074	24.183	0.015	0.015	0.000	0.000	0.000	0.000
134	A	76	ASP	-1	-0.850	-0.810	25.482	0.243	0.243	0.000	0.000	0.000	0.000
135	A	77	LEU	0	-0.013	-0.125	21.370	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	77	LEU	0	-0.101	0.095	20.573	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	78	PRO	0	0.035	-0.080	19.099	0.026	0.026	0.000	0.000	0.000	0.000
138	A	79	LEU	0	0.124	0.002	14.862	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	79	LEU	0	-0.130	0.090	11.896	0.002	0.002	0.000	0.000	0.000	0.000
140	A	80	GLY	0	-0.056	-0.142	14.141	0.135	0.135	0.000	0.000	0.000	0.000
141	A	81	ASP	0	0.074	0.012	14.867	0.045	0.045	0.000	0.000	0.000	0.000
142	A	81	ASP	-1	-0.910	-0.825	18.611	0.510	0.510	0.000	0.000	0.000	0.000
143	A	82	TRP	0	0.064	-0.127	18.504	0.000	0.000	0.000	0.000	0.000	0.000
144	A	82	TRP	0	-0.166	0.066	19.190	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	83	THR	0	0.011	-0.062	21.252	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	83	THR	0	-0.026	0.045	21.282	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	84	ASP	0	0.131	-0.083	23.634	0.004	0.004	0.000	0.000	0.000	0.000
148	A	84	ASP	-1	-0.952	-0.795	27.366	0.204	0.204	0.000	0.000	0.000	0.000
149	A	85	LEU	0	0.032	-0.136	24.563	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	85	LEU	0	-0.057	0.120	21.133	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	86	LYS	0	0.091	-0.105	25.785	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	86	LYS	1	0.745	0.984	29.735	-0.191	-0.191	0.000	0.000	0.000	0.000
153	A	87	ASN	0	0.068	-0.045	28.475	0.006	0.006	0.000	0.000	0.000	0.000
154	A	87	ASN	0	-0.168	0.026	30.884	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	88	VAL	0	0.092	-0.102	25.440	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	88	VAL	0	-0.060	0.108	24.144	0.004	0.004	0.000	0.000	0.000	0.000
157	A	89	PHE	0	0.113	-0.096	26.304	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	89	PHE	0	-0.106	0.096	25.328	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	90	VAL	0	0.078	-0.104	24.014	0.010	0.010	0.000	0.000	0.000	0.000
160	A	90	VAL	0	-0.085	0.097	23.600	0.002	0.002	0.000	0.000	0.000	0.000
161	A	91	GLU	0	0.060	-0.103	22.896	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	91	GLU	-1	-1.035	-0.865	21.360	0.037	0.037	0.000	0.000	0.000	0.000
163	A	92	GLU	0	0.019	-0.145	20.891	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	92	GLU	-1	-0.867	-0.811	19.346	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	93	ILE	0	0.018	-0.099	20.953	0.029	0.029	0.000	0.000	0.000	0.000
166	A	93	ILE	0	-0.066	0.088	22.199	0.001	0.001	0.000	0.000	0.000	0.000
167	A	94	ASP	0	0.036	-0.087	18.122	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	94	ASP	-1	-0.870	-0.813	17.185	0.039	0.039	0.000	0.000	0.000	0.000
169	A	95	TYR	0	0.143	-0.073	19.621	0.043	0.043	0.000	0.000	0.000	0.000
170	A	95	TYR	0	-0.091	0.083	21.817	0.003	0.003	0.000	0.000	0.000	0.000
171	A	96	LEU	0	0.025	-0.127	17.269	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	96	LEU	0	-0.164	0.096	14.482	0.017	0.017	0.000	0.000	0.000	0.000
173	A	97	ASP	0	0.167	-0.080	17.506	0.016	0.016	0.000	0.000	0.000	0.000
174	A	97	ASP	-1	-0.945	-0.791	16.964	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	98	SER	0	0.026	-0.099	17.611	0.048	0.048	0.000	0.000	0.000	0.000
176	A	98	SER	0	-0.009	0.076	20.738	0.008	0.008	0.000	0.000	0.000	0.000
177	A	99	TYR	0	0.036	-0.097	18.016	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	99	TYR	0	-0.160	0.056	17.068	0.002	0.002	0.000	0.000	0.000	0.000
179	A	100	GLY	0	0.003	-0.115	18.327	0.016	0.016	0.000	0.000	0.000	0.000
180	A	101	ASP	0	0.098	-0.004	19.394	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	101	ASP	-1	-0.909	-0.796	18.859	0.206	0.206	0.000	0.000	0.000	0.000
182	A	102	MET	0	0.103	-0.083	15.345	0.064	0.064	0.000	0.000	0.000	0.000
183	A	102	MET	0	-0.149	0.080	13.057	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	103	LYS	0	0.063	-0.118	15.068	-0.073	-0.073	0.000	0.000	0.000	0.000
185	A	103	LYS	1	0.721	1.030	15.497	-0.207	-0.207	0.000	0.000	0.000	0.000
186	A	104	ILE	0	0.022	-0.128	12.797	0.120	0.120	0.000	0.000	0.000	0.000
187	A	104	ILE	0	-0.077	0.100	12.147	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	105	LEU	0	0.173	-0.070	12.220	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	105	LEU	0	-0.084	0.114	12.100	0.026	0.026	0.000	0.000	0.000	0.000
190	A	106	SER	0	-0.030	-0.127	11.681	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	106	SER	0	0.015	0.090	12.578	0.000	0.000	0.000	0.000	0.000	0.000
192	A	107	GLU	0	0.121	-0.050	11.944	0.074	0.074	0.000	0.000	0.000	0.000
193	A	107	GLU	-1	-0.946	-0.810	10.524	-0.209	-0.209	0.000	0.000	0.000	0.000
194	A	108	LYS	0	0.193	-0.020	11.914	-0.147	-0.147	0.000	0.000	0.000	0.000
195	A	108	LYS	1	0.740	0.981	10.639	0.752	0.752	0.000	0.000	0.000	0.000
196	A	109	ASN	0	0.036	-0.076	12.150	0.077	0.077	0.000	0.000	0.000	0.000
197	A	109	ASN	0	-0.078	0.053	11.599	0.039	0.039	0.000	0.000	0.000	0.000
198	A	110	TRP	0	0.074	-0.107	8.313	-0.260	-0.260	0.000	0.000	0.000	0.000
199	A	110	TRP	0	-0.090	0.072	5.121	-0.176	-0.148	-0.001	-0.003	-0.023	0.000
200	A	111	TYR	0	0.077	-0.088	7.694	0.221	0.221	0.000	0.000	0.000	0.000
201	A	111	TYR	0	-0.011	0.137	8.849	0.043	0.043	0.000	0.000	0.000	0.000
202	A	112	LYS	0	0.065	-0.092	6.968	-0.162	-0.162	0.000	0.000	0.000	0.000
203	A	112	LYS	1	0.734	0.971	7.179	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	113	ILE	0	0.089	-0.066	7.973	-0.106	-0.106	0.000	0.000	0.000	0.000
205	A	113	ILE	0	-0.065	0.091	8.162	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	114	TYR	0	0.076	-0.092	9.314	0.329	0.329	0.000	0.000	0.000	0.000
207	A	114	TYR	0	-0.044	0.093	10.417	0.139	0.139	0.000	0.000	0.000	0.000
208	A	115	VAL	0	0.081	-0.095	12.129	-0.130	-0.130	0.000	0.000	0.000	0.000
209	A	115	VAL	0	-0.063	0.116	12.015	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	116	PRO	0	0.090	-0.052	14.546	0.086	0.086	0.000	0.000	0.000	0.000
211	A	117	TYR	0	0.126	0.007	16.752	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	117	TYR	0	-0.057	0.121	17.097	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	118	SER	0	0.031	-0.128	17.643	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	118	SER	0	-0.009	0.096	21.380	0.004	0.004	0.000	0.000	0.000	0.000
215	A	119	SER	0	-0.083	-0.120	19.331	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	119	SER	0	-0.024	0.051	18.637	0.005	0.005	0.000	0.000	0.000	0.000
217	A	120	VAL	0	-0.011	-0.130	15.580	-0.055	-0.055	0.000	0.000	0.000	0.000
218	A	120	VAL	0	-0.064	0.118	14.167	0.008	0.008	0.000	0.000	0.000	0.000
219	A	121	LYS	0	0.125	-0.081	16.798	0.026	0.026	0.000	0.000	0.000	0.000
220	A	121	LYS	1	0.674	0.972	19.965	-0.321	-0.321	0.000	0.000	0.000	0.000
221	A	122	LYS	0	-0.002	-0.085	19.139	0.003	0.003	0.000	0.000	0.000	0.000
222	A	122	LYS	1	0.885	1.031	21.111	-0.179	-0.179	0.000	0.000	0.000	0.000
223	A	123	LYS	0	0.098	-0.072	16.427	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	123	LYS	1	0.863	1.061	15.772	-0.149	-0.149	0.000	0.000	0.000	0.000
225	A	124	ASN	0	0.058	-0.050	14.450	0.081	0.081	0.000	0.000	0.000	0.000
226	A	124	ASN	0	-0.138	0.025	15.001	-0.039	-0.039	0.000	0.000	0.000	0.000
227	A	125	ARG	0	0.187	-0.094	10.485	0.028	0.028	0.000	0.000	0.000	0.000
228	A	125	ARG	1	0.763	0.993	7.249	0.499	0.499	0.000	0.000	0.000	0.000
229	A	126	ASN	0	0.094	-0.075	11.214	-0.042	-0.042	0.000	0.000	0.000	0.000
230	A	126	ASN	0	-0.120	0.059	13.204	-0.045	-0.045	0.000	0.000	0.000	0.000
231	A	127	GLU	0	0.090	-0.110	13.462	-0.065	-0.065	0.000	0.000	0.000	0.000
232	A	127	GLU	-1	-0.881	-0.785	15.462	0.132	0.132	0.000	0.000	0.000	0.000
233	A	128	LEU	0	0.029	-0.091	11.288	-0.060	-0.060	0.000	0.000	0.000	0.000
234	A	128	LEU	0	-0.075	0.107	10.416	0.013	0.013	0.000	0.000	0.000	0.000
235	A	129	VAL	0	0.138	-0.068	10.658	0.036	0.036	0.000	0.000	0.000	0.000
236	A	129	VAL	0	-0.095	0.085	8.693	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	130	GLU	0	0.126	-0.077	11.302	-0.070	-0.070	0.000	0.000	0.000	0.000
238	A	130	GLU	-1	-0.949	-0.832	15.955	-0.153	-0.153	0.000	0.000	0.000	0.000
239	A	131	GLU	0	0.015	-0.130	14.912	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	131	GLU	-1	-0.941	-0.847	14.664	0.054	0.054	0.000	0.000	0.000	0.000
241	A	132	PHE	0	0.148	-0.051	11.722	0.012	0.012	0.000	0.000	0.000	0.000
242	A	132	PHE	0	-0.101	0.072	10.620	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	133	MET	0	0.094	-0.101	13.257	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	133	MET	0	-0.129	0.090	12.589	-0.053	-0.053	0.000	0.000	0.000	0.000
245	A	134	LYS	0	0.035	-0.116	14.699	-0.035	-0.035	0.000	0.000	0.000	0.000
246	A	134	LYS	1	0.708	0.995	17.974	0.075	0.075	0.000	0.000	0.000	0.000
247	A	135	TYR	0	0.144	-0.045	16.609	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	135	TYR	0	-0.127	0.023	14.234	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	136	PHE	0	0.124	-0.061	14.829	0.020	0.020	0.000	0.000	0.000	0.000
250	A	136	PHE	0	-0.117	0.067	13.885	-0.041	-0.041	0.000	0.000	0.000	0.000
251	A	137	PHE	0	0.056	-0.094	15.995	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	137	PHE	0	-0.090	0.076	17.369	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	138	GLU	0	0.130	-0.097	19.215	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	138	GLU	-1	-0.904	-0.773	20.537	-0.088	-0.088	0.000	0.000	0.000	0.000
255	A	139	SER	0	-0.030	-0.086	19.013	0.019	0.019	0.000	0.000	0.000	0.000
256	A	139	SER	0	-0.039	0.067	18.006	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	140	LYS	0	-0.066	-0.150	20.351	0.006	0.006	0.000	0.000	0.000	0.000
258	A	140	LYS	1	0.828	1.023	16.132	0.319	0.319	0.000	0.000	0.000	0.000
259	A	141	GLY	0	-0.004	-0.101	21.822	0.004	0.004	0.000	0.000	0.000	0.000
260	A	142	TRP	0	0.033	-0.019	22.940	0.017	0.017	0.000	0.000	0.000	0.000
261	A	142	TRP	0	-0.073	0.114	18.962	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	143	ASN	0	0.186	-0.073	23.010	0.002	0.002	0.000	0.000	0.000	0.000
263	A	143	ASN	0	-0.165	0.063	26.130	0.004	0.004	0.000	0.000	0.000	0.000
264	A	144	PRO	0	0.037	-0.084	20.477	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	145	GLY	0	0.007	0.007	22.030	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	146	GLU	0	0.043	-0.005	24.770	0.000	0.000	0.000	0.000	0.000	0.000
267	A	146	GLU	-1	-0.889	-0.803	25.176	-0.171	-0.171	0.000	0.000	0.000	0.000
268	A	147	TYR	0	0.037	-0.127	20.699	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	147	TYR	0	-0.100	0.075	19.783	0.005	0.005	0.000	0.000	0.000	0.000
270	A	148	THR	0	-0.021	-0.072	19.584	0.037	0.037	0.000	0.000	0.000	0.000
271	A	148	THR	0	-0.008	0.042	19.805	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	149	PHE	0	0.044	-0.067	15.153	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	149	PHE	0	-0.027	0.088	13.414	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	150	SER	0	-0.008	-0.089	13.982	0.098	0.098	0.000	0.000	0.000	0.000
275	A	150	SER	0	-0.022	0.060	13.391	0.034	0.034	0.000	0.000	0.000	0.000
276	A	151	VAL	0	0.091	-0.094	9.867	-0.090	-0.090	0.000	0.000	0.000	0.000
277	A	151	VAL	0	-0.095	0.074	8.227	0.027	0.027	0.000	0.000	0.000	0.000
278	A	152	GLN	0	0.065	-0.091	8.456	0.329	0.329	0.000	0.000	0.000	0.000
279	A	152	GLN	0	-0.075	0.084	8.977	0.197	0.197	0.000	0.000	0.000	0.000
280	A	153	GLU	0	0.123	-0.092	5.045	-1.178	-1.178	0.000	0.000	0.000	0.000
281	A	153	GLU	-1	-0.861	-0.766	5.482	-0.724	-0.724	0.000	0.000	0.000	0.000
282	A	154	ILE	0	-0.125	-0.125	2.987	-0.391	0.604	0.112	-0.408	-0.698	-0.004
283	A	154	ILE	0	0.047	0.031	3.809	-0.102	0.053	0.000	-0.039	-0.116	0.000

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