FMO DATABASE

FMODB ID: 7Y2KK

Calculation Name: 1O6D-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1O6D

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZU8

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1468097.914781
FMO2-HF: Nuclear repulsion	1408712.781881
FMO2-HF: Total energy	-59385.132901
FMO2-MP2: Total energy	-59557.843702

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:1:LEU)

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

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.
-5.154	-1.422	0.722	-1.965	-2.49	-0.003

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.175 / q_NPA : 0.036

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	2	ARG	1	0.799	1.030	4.249	-3.132	-2.809	0.001	-0.137	-0.187	0.000
5	A	3	VAL	0	0.078	-0.072	3.808	-1.710	-0.368	-0.014	-0.727	-0.601	0.004
6	A	3	VAL	0	-0.092	0.102	4.947	0.010	0.040	-0.001	-0.003	-0.026	0.000
7	A	4	ARG	0	0.135	-0.096	6.722	0.227	0.227	0.000	0.000	0.000	0.000
8	A	4	ARG	1	0.722	0.977	9.717	-0.413	-0.413	0.000	0.000	0.000	0.000
9	A	5	ILE	0	0.079	-0.061	9.978	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	5	ILE	0	-0.074	0.088	11.861	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	6	ALA	0	0.107	-0.077	13.311	0.061	0.061	0.000	0.000	0.000	0.000
12	A	6	ALA	0	-0.057	0.102	15.322	0.015	0.015	0.000	0.000	0.000	0.000
13	A	7	VAL	0	0.041	-0.111	16.234	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	7	VAL	0	-0.095	0.092	18.524	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	8	ILE	0	0.057	-0.115	19.615	0.032	0.032	0.000	0.000	0.000	0.000
16	A	8	ILE	0	-0.109	0.132	22.255	0.000	0.000	0.000	0.000	0.000	0.000
17	A	9	GLY	0	0.029	-0.119	23.203	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	10	LYS	0	0.083	-0.017	23.934	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	10	LYS	1	0.708	0.982	24.740	0.019	0.019	0.000	0.000	0.000	0.000
20	A	11	LEU	0	0.035	-0.108	23.035	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	11	LEU	0	-0.076	0.112	19.887	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	12	ASP	0	0.055	-0.121	24.498	0.021	0.021	0.000	0.000	0.000	0.000
23	A	12	ASP	-1	-0.906	-0.823	27.105	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	13	GLY	0	-0.019	-0.113	25.370	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	14	PHE	0	0.186	0.052	25.430	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	14	PHE	0	-0.015	0.114	26.077	0.001	0.001	0.000	0.000	0.000	0.000
27	A	15	ILE	0	0.018	-0.109	23.049	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	15	ILE	0	-0.082	0.113	21.508	0.002	0.002	0.000	0.000	0.000	0.000
29	A	16	LYS	0	0.158	-0.071	21.069	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	16	LYS	1	0.864	1.041	22.209	0.027	0.027	0.000	0.000	0.000	0.000
31	A	17	GLU	0	-0.023	-0.164	20.723	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	17	GLU	-1	-0.985	-0.812	24.059	-0.101	-0.101	0.000	0.000	0.000	0.000
33	A	18	GLY	0	0.044	-0.085	20.871	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	19	ILE	0	0.112	-0.005	17.166	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	19	ILE	0	-0.098	0.108	15.696	0.005	0.005	0.000	0.000	0.000	0.000
36	A	20	LYS	0	0.126	-0.053	16.199	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	20	LYS	1	0.824	1.042	18.243	0.048	0.048	0.000	0.000	0.000	0.000
38	A	21	HIS	0	0.067	-0.106	16.773	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	21	HIS	0	-0.106	0.088	18.802	0.023	0.023	0.000	0.000	0.000	0.000
40	A	22	TYR	0	0.044	-0.113	15.428	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	22	TYR	0	-0.081	0.069	14.503	0.002	0.002	0.000	0.000	0.000	0.000
42	A	23	GLU	0	0.108	-0.128	12.286	-0.184	-0.184	0.000	0.000	0.000	0.000
43	A	23	GLU	-1	-0.948	-0.819	12.367	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	24	LYS	0	0.064	-0.091	11.985	-0.058	-0.058	0.000	0.000	0.000	0.000
45	A	24	LYS	1	0.814	1.049	15.881	0.260	0.260	0.000	0.000	0.000	0.000
46	A	25	PHE	0	0.069	-0.098	13.358	0.019	0.019	0.000	0.000	0.000	0.000
47	A	25	PHE	0	-0.105	0.092	14.715	0.028	0.028	0.000	0.000	0.000	0.000
48	A	26	LEU	0	0.109	-0.116	10.218	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	26	LEU	0	-0.105	0.096	8.975	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	27	ARG	0	0.111	-0.041	8.056	-0.567	-0.567	0.000	0.000	0.000	0.000
51	A	27	ARG	1	0.731	0.985	9.448	0.230	0.230	0.000	0.000	0.000	0.000
52	A	28	ARG	0	0.090	-0.065	7.534	0.076	0.076	0.000	0.000	0.000	0.000
53	A	28	ARG	1	0.712	0.956	10.249	0.915	0.915	0.000	0.000	0.000	0.000
54	A	29	PHE	0	0.018	-0.131	6.837	0.205	0.205	0.000	0.000	0.000	0.000
55	A	29	PHE	0	-0.064	0.096	6.763	0.205	0.205	0.000	0.000	0.000	0.000
56	A	30	CYS	0	0.096	-0.038	3.437	-2.418	-2.267	0.005	-0.062	-0.093	0.000
57	A	30	CYS	0	-0.129	0.065	3.945	0.413	0.465	-0.001	0.005	-0.057	0.000
58	A	31	LYS	0	0.159	-0.102	4.104	0.855	1.166	-0.001	-0.106	-0.204	0.000
59	A	31	LYS	1	0.738	1.034	4.472	-0.546	-0.485	-0.001	-0.014	-0.046	0.000
60	A	32	PRO	0	-0.014	-0.102	5.640	0.166	0.166	0.000	0.000	0.000	0.000
61	A	33	GLU	0	0.145	0.016	8.673	0.253	0.253	0.000	0.000	0.000	0.000
62	A	33	GLU	-1	-0.934	-0.827	9.867	0.913	0.913	0.000	0.000	0.000	0.000
63	A	34	VAL	0	0.088	-0.074	11.243	-0.090	-0.090	0.000	0.000	0.000	0.000
64	A	34	VAL	0	-0.065	0.109	13.931	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	35	LEU	0	-0.009	-0.129	14.494	0.050	0.050	0.000	0.000	0.000	0.000
66	A	35	LEU	0	-0.050	0.103	14.279	0.008	0.008	0.000	0.000	0.000	0.000
67	A	36	GLU	0	0.192	-0.060	16.726	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	36	GLU	-1	-0.908	-0.782	20.748	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	37	ILE	0	0.015	-0.151	20.402	0.038	0.038	0.000	0.000	0.000	0.000
70	A	37	ILE	0	-0.050	0.127	19.240	0.005	0.005	0.000	0.000	0.000	0.000
71	A	38	LYS	0	0.102	-0.061	22.530	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	38	LYS	1	0.866	1.073	25.553	-0.089	-0.089	0.000	0.000	0.000	0.000
73	A	39	ARG	0	0.184	-0.069	26.277	0.009	0.009	0.000	0.000	0.000	0.000
74	A	39	ARG	1	0.734	1.005	27.226	0.022	0.022	0.000	0.000	0.000	0.000
75	A	40	VAL	0	-0.054	-0.117	28.626	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	40	VAL	0	-0.122	0.074	28.943	0.003	0.003	0.000	0.000	0.000	0.000
77	A	41	HIS	0	0.152	-0.106	31.045	0.009	0.009	0.000	0.000	0.000	0.000
78	A	41	HIS	0	-0.093	0.098	27.039	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	42	ARG	0	0.076	-0.075	32.161	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	42	ARG	1	0.890	1.058	35.687	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	43	GLY	0	0.006	-0.110	35.725	0.004	0.004	0.000	0.000	0.000	0.000
82	A	44	SER	0	0.037	0.033	37.802	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	44	SER	0	-0.034	0.052	37.629	0.002	0.002	0.000	0.000	0.000	0.000
84	A	45	ILE	0	0.089	-0.106	35.038	0.005	0.005	0.000	0.000	0.000	0.000
85	A	45	ILE	0	-0.018	0.122	34.191	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	46	GLU	0	0.038	-0.128	33.438	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	46	GLU	-1	-0.847	-0.768	35.055	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	47	GLU	0	0.138	-0.063	32.672	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	47	GLU	-1	-0.875	-0.762	33.918	0.028	0.028	0.000	0.000	0.000	0.000
90	A	48	ILE	0	0.095	-0.105	31.849	0.009	0.009	0.000	0.000	0.000	0.000
91	A	48	ILE	0	-0.155	0.072	31.004	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	49	VAL	0	0.107	-0.103	29.057	0.006	0.006	0.000	0.000	0.000	0.000
93	A	49	VAL	0	-0.085	0.132	28.379	0.000	0.000	0.000	0.000	0.000	0.000
94	A	50	ARG	0	0.109	-0.097	27.872	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	50	ARG	1	0.690	0.958	29.662	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	51	LYS	0	0.014	-0.119	27.495	0.005	0.005	0.000	0.000	0.000	0.000
97	A	51	LYS	1	0.801	1.012	29.036	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	52	GLU	0	0.135	-0.093	25.705	0.019	0.019	0.000	0.000	0.000	0.000
99	A	52	GLU	-1	-0.904	-0.808	25.733	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	53	THR	0	0.003	-0.111	23.562	0.002	0.002	0.000	0.000	0.000	0.000
101	A	53	THR	0	-0.065	0.072	23.420	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	54	GLU	0	0.116	-0.092	22.478	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	54	GLU	-1	-0.849	-0.765	25.039	0.067	0.067	0.000	0.000	0.000	0.000
104	A	55	ASP	0	0.050	-0.085	22.177	0.027	0.027	0.000	0.000	0.000	0.000
105	A	55	ASP	-1	-0.936	-0.802	22.783	0.091	0.091	0.000	0.000	0.000	0.000
106	A	56	LEU	0	0.082	-0.105	19.219	0.040	0.040	0.000	0.000	0.000	0.000
107	A	56	LEU	0	-0.073	0.103	18.709	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	57	THR	0	-0.008	-0.081	17.852	0.011	0.011	0.000	0.000	0.000	0.000
109	A	57	THR	0	-0.042	0.054	19.963	0.000	0.000	0.000	0.000	0.000	0.000
110	A	58	ASN	0	0.048	-0.054	17.823	0.024	0.024	0.000	0.000	0.000	0.000
111	A	58	ASN	0	-0.116	0.060	20.525	0.007	0.007	0.000	0.000	0.000	0.000
112	A	59	ARG	0	0.075	-0.081	16.144	0.065	0.065	0.000	0.000	0.000	0.000
113	A	59	ARG	1	0.709	0.958	15.769	-0.145	-0.145	0.000	0.000	0.000	0.000
114	A	60	ILE	0	0.132	-0.098	13.460	0.028	0.028	0.000	0.000	0.000	0.000
115	A	60	ILE	0	-0.104	0.098	12.913	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	61	LEU	0	0.040	-0.125	9.468	0.033	0.033	0.000	0.000	0.000	0.000
117	A	61	LEU	0	-0.055	0.124	7.230	0.033	0.033	0.000	0.000	0.000	0.000
118	A	62	PRO	0	0.021	-0.078	10.944	-0.086	-0.086	0.000	0.000	0.000	0.000
119	A	63	GLY	0	0.031	0.012	10.147	0.201	0.201	0.000	0.000	0.000	0.000
120	A	64	SER	0	-0.007	0.025	8.120	0.004	0.004	0.000	0.000	0.000	0.000
121	A	64	SER	0	-0.034	0.063	8.201	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	65	PHE	0	0.123	-0.079	8.436	0.078	0.078	0.000	0.000	0.000	0.000
123	A	65	PHE	0	-0.108	0.081	9.272	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	66	VAL	0	0.033	-0.133	10.308	-0.141	-0.141	0.000	0.000	0.000	0.000
125	A	66	VAL	0	-0.097	0.118	12.885	0.012	0.012	0.000	0.000	0.000	0.000
126	A	67	MET	0	0.123	-0.076	13.077	0.026	0.026	0.000	0.000	0.000	0.000
127	A	67	MET	0	-0.092	0.076	10.717	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	68	VAL	0	0.091	-0.091	14.710	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	68	VAL	0	-0.076	0.107	17.743	0.008	0.008	0.000	0.000	0.000	0.000
130	A	69	MET	0	0.112	-0.067	18.027	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	69	MET	0	-0.139	0.066	17.111	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	70	ASP	0	0.054	-0.104	19.804	0.032	0.032	0.000	0.000	0.000	0.000
133	A	70	ASP	-1	-0.820	-0.772	23.035	-0.145	-0.145	0.000	0.000	0.000	0.000
134	A	71	LYS	0	0.128	-0.059	23.472	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	71	LYS	1	0.707	0.986	26.546	0.168	0.168	0.000	0.000	0.000	0.000
136	A	72	ARG	0	0.028	-0.128	26.111	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	72	ARG	1	0.759	0.969	26.721	0.119	0.119	0.000	0.000	0.000	0.000
138	A	73	GLY	0	-0.042	-0.106	23.115	0.009	0.009	0.000	0.000	0.000	0.000
139	A	74	GLU	0	0.091	0.019	22.671	0.016	0.016	0.000	0.000	0.000	0.000
140	A	74	GLU	-1	-0.938	-0.808	20.776	-0.344	-0.344	0.000	0.000	0.000	0.000
141	A	75	GLU	0	0.143	-0.076	22.153	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	75	GLU	-1	-0.898	-0.796	24.831	-0.231	-0.231	0.000	0.000	0.000	0.000
143	A	76	VAL	0	0.023	-0.099	19.756	0.017	0.017	0.000	0.000	0.000	0.000
144	A	76	VAL	0	-0.132	0.095	17.961	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	77	SER	0	0.035	-0.104	21.131	0.006	0.006	0.000	0.000	0.000	0.000
146	A	77	SER	0	-0.034	0.050	21.479	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	78	SER	0	0.048	-0.090	17.963	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	78	SER	0	-0.054	0.031	18.334	0.024	0.024	0.000	0.000	0.000	0.000
149	A	79	GLU	0	0.028	-0.087	16.993	-0.114	-0.114	0.000	0.000	0.000	0.000
150	A	79	GLU	-1	-0.947	-0.844	20.313	-0.479	-0.479	0.000	0.000	0.000	0.000
151	A	80	GLU	0	0.102	-0.124	17.377	-0.074	-0.074	0.000	0.000	0.000	0.000
152	A	80	GLU	-1	-0.870	-0.772	18.978	-0.402	-0.402	0.000	0.000	0.000	0.000
153	A	81	PHE	0	0.100	-0.073	15.263	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	81	PHE	0	-0.123	0.072	12.381	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	82	ALA	0	0.118	-0.099	12.866	-0.181	-0.181	0.000	0.000	0.000	0.000
156	A	82	ALA	0	-0.084	0.104	14.171	0.013	0.013	0.000	0.000	0.000	0.000
157	A	83	ASP	0	0.106	-0.102	12.520	-0.229	-0.229	0.000	0.000	0.000	0.000
158	A	83	ASP	-1	-1.015	-0.840	16.172	-0.647	-0.647	0.000	0.000	0.000	0.000
159	A	84	PHE	0	0.036	-0.115	13.037	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	84	PHE	0	-0.121	0.073	12.731	0.029	0.029	0.000	0.000	0.000	0.000
161	A	85	LEU	0	0.138	-0.099	9.098	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	85	LEU	0	-0.085	0.116	6.575	0.025	0.025	0.000	0.000	0.000	0.000
163	A	86	LYS	0	0.091	-0.091	8.233	-0.532	-0.532	0.000	0.000	0.000	0.000
164	A	86	LYS	1	0.864	1.067	11.780	0.870	0.870	0.000	0.000	0.000	0.000
165	A	87	ASP	0	0.063	-0.079	9.721	-0.179	-0.179	0.000	0.000	0.000	0.000
166	A	87	ASP	-1	-0.890	-0.801	12.147	-0.692	-0.692	0.000	0.000	0.000	0.000
167	A	88	LEU	0	0.058	-0.115	7.959	0.206	0.206	0.000	0.000	0.000	0.000
168	A	88	LEU	0	-0.094	0.095	7.217	0.000	0.000	0.000	0.000	0.000	0.000
169	A	89	GLU	0	0.127	-0.123	4.977	-0.260	-0.210	-0.002	-0.005	-0.043	0.000
170	A	89	GLU	-1	-0.944	-0.802	5.033	-3.271	-3.271	-0.001	-0.003	0.004	0.000
171	A	90	MET	0	0.073	-0.108	6.023	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	90	MET	0	-0.165	0.072	10.520	0.056	0.056	0.000	0.000	0.000	0.000
173	A	91	LYS	0	0.000	-0.102	8.795	0.197	0.197	0.000	0.000	0.000	0.000
174	A	91	LYS	1	0.726	0.970	8.808	0.651	0.651	0.000	0.000	0.000	0.000
175	A	92	GLY	0	-0.012	-0.099	4.688	0.407	0.456	-0.002	-0.007	-0.040	0.000
176	A	93	LYS	0	0.090	0.018	4.481	1.224	1.384	-0.002	-0.023	-0.135	0.000
177	A	93	LYS	1	0.751	1.012	7.024	0.012	0.012	0.000	0.000	0.000	0.000
178	A	94	ASP	0	0.131	-0.106	3.586	-1.417	-1.259	0.004	-0.052	-0.111	0.000
179	A	94	ASP	-1	-0.957	-0.828	2.736	4.158	5.134	0.739	-0.812	-0.903	-0.007
180	A	95	ILE	0	0.075	-0.089	4.430	0.052	0.081	-0.001	-0.010	-0.018	0.000
181	A	95	ILE	0	-0.063	0.095	5.893	0.011	0.011	0.000	0.000	0.000	0.000
182	A	96	THR	0	0.036	-0.105	7.418	0.040	0.040	0.000	0.000	0.000	0.000
183	A	96	THR	0	-0.051	0.056	10.251	0.078	0.078	0.000	0.000	0.000	0.000
184	A	97	ILE	0	0.077	-0.054	10.585	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	97	ILE	0	-0.084	0.087	10.409	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	98	LEU	0	0.017	-0.107	13.411	0.041	0.041	0.000	0.000	0.000	0.000
187	A	98	LEU	0	-0.053	0.113	15.401	0.010	0.010	0.000	0.000	0.000	0.000
188	A	99	ILE	0	0.089	-0.094	16.869	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	99	ILE	0	-0.080	0.097	17.421	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	100	GLY	0	0.076	-0.075	19.930	0.034	0.034	0.000	0.000	0.000	0.000
191	A	101	GLY	0	0.035	0.003	23.375	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	102	PRO	0	-0.029	-0.011	26.446	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	103	TYR	0	-0.005	-0.033	29.711	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	103	TYR	0	-0.030	0.100	30.972	0.004	0.004	0.000	0.000	0.000	0.000
195	A	104	GLY	0	0.040	-0.074	27.416	0.001	0.001	0.000	0.000	0.000	0.000
196	A	105	LEU	0	0.011	-0.044	24.972	0.014	0.014	0.000	0.000	0.000	0.000
197	A	105	LEU	0	-0.042	0.131	22.107	0.000	0.000	0.000	0.000	0.000	0.000
198	A	106	ASN	0	0.172	-0.047	26.336	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	106	ASN	0	-0.099	0.055	27.027	0.004	0.004	0.000	0.000	0.000	0.000
200	A	107	GLU	0	0.087	-0.144	25.784	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	107	GLU	-1	-0.982	-0.819	28.359	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	108	GLU	0	0.144	-0.065	25.687	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	108	GLU	-1	-0.947	-0.825	24.384	0.039	0.039	0.000	0.000	0.000	0.000
204	A	109	ILE	0	0.045	-0.127	21.868	0.014	0.014	0.000	0.000	0.000	0.000
205	A	109	ILE	0	-0.079	0.080	19.712	0.000	0.000	0.000	0.000	0.000	0.000
206	A	110	PHE	0	0.073	-0.090	20.886	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	110	PHE	0	-0.101	0.082	22.225	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	111	ALA	0	0.117	-0.090	21.549	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	111	ALA	0	-0.081	0.115	23.792	0.003	0.003	0.000	0.000	0.000	0.000
210	A	112	LYS	0	0.015	-0.097	19.166	0.012	0.012	0.000	0.000	0.000	0.000
211	A	112	LYS	1	0.734	0.978	18.327	-0.040	-0.040	0.000	0.000	0.000	0.000
212	A	113	ALA	0	0.069	-0.127	16.758	0.018	0.018	0.000	0.000	0.000	0.000
213	A	113	ALA	0	-0.105	0.097	17.867	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	114	HIS	0	0.055	-0.077	14.954	0.031	0.031	0.000	0.000	0.000	0.000
215	A	114	HIS	0	-0.088	0.089	13.656	-0.043	-0.043	0.000	0.000	0.000	0.000
216	A	115	ARG	0	0.034	-0.142	16.307	0.010	0.010	0.000	0.000	0.000	0.000
217	A	115	ARG	1	0.803	1.024	15.829	0.348	0.348	0.000	0.000	0.000	0.000
218	A	116	VAL	0	0.098	-0.066	17.472	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	116	VAL	0	-0.075	0.104	20.478	0.006	0.006	0.000	0.000	0.000	0.000
220	A	117	PHE	0	0.069	-0.099	18.729	0.019	0.019	0.000	0.000	0.000	0.000
221	A	117	PHE	0	-0.062	0.096	14.740	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	118	SER	0	0.090	-0.090	20.022	0.010	0.010	0.000	0.000	0.000	0.000
223	A	118	SER	0	-0.014	0.111	24.226	0.003	0.003	0.000	0.000	0.000	0.000
224	A	119	LEU	0	0.075	-0.121	21.563	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	119	LEU	0	-0.082	0.087	18.286	0.001	0.001	0.000	0.000	0.000	0.000
226	A	120	SER	0	0.110	-0.045	22.254	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	120	SER	0	-0.040	0.038	25.555	0.009	0.009	0.000	0.000	0.000	0.000
228	A	121	LYS	0	0.118	-0.031	25.998	0.004	0.004	0.000	0.000	0.000	0.000
229	A	121	LYS	1	0.757	0.996	29.125	0.216	0.216	0.000	0.000	0.000	0.000
230	A	122	MET	0	0.021	-0.133	28.800	0.021	0.021	0.000	0.000	0.000	0.000
231	A	122	MET	0	-0.058	0.111	28.765	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	123	THR	0	-0.010	-0.075	27.904	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	123	THR	0	-0.021	0.069	29.133	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	124	PHE	0	0.068	-0.077	25.442	0.014	0.014	0.000	0.000	0.000	0.000
235	A	124	PHE	0	-0.037	0.118	23.736	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	125	THR	0	0.088	-0.040	26.553	0.007	0.007	0.000	0.000	0.000	0.000
237	A	125	THR	0	-0.017	0.046	26.736	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	126	HIS	0	0.104	-0.036	23.389	-0.031	-0.031	0.000	0.000	0.000	0.000
239	A	126	HIS	0	-0.026	0.099	23.228	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	127	GLY	0	0.027	-0.108	21.886	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	128	MET	0	0.142	-0.002	21.711	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	128	MET	0	-0.094	0.106	23.684	0.007	0.007	0.000	0.000	0.000	0.000
243	A	129	THR	0	0.002	-0.089	20.979	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	129	THR	0	-0.071	0.056	19.320	0.000	0.000	0.000	0.000	0.000	0.000
245	A	130	VAL	0	0.152	-0.053	17.501	-0.062	-0.062	0.000	0.000	0.000	0.000
246	A	130	VAL	0	-0.085	0.077	16.504	0.007	0.007	0.000	0.000	0.000	0.000
247	A	131	LEU	0	0.011	-0.118	16.887	-0.082	-0.082	0.000	0.000	0.000	0.000
248	A	131	LEU	0	-0.097	0.095	19.089	0.006	0.006	0.000	0.000	0.000	0.000
249	A	132	ILE	0	0.094	-0.056	17.888	-0.057	-0.057	0.000	0.000	0.000	0.000
250	A	132	ILE	0	-0.067	0.088	19.065	0.005	0.005	0.000	0.000	0.000	0.000
251	A	133	VAL	0	0.099	-0.102	15.482	-0.053	-0.053	0.000	0.000	0.000	0.000
252	A	133	VAL	0	-0.078	0.100	13.355	0.000	0.000	0.000	0.000	0.000	0.000
253	A	134	LEU	0	0.083	-0.084	12.979	-0.162	-0.162	0.000	0.000	0.000	0.000
254	A	134	LEU	0	-0.075	0.078	12.143	0.008	0.008	0.000	0.000	0.000	0.000
255	A	135	GLU	0	0.105	-0.115	13.429	-0.168	-0.168	0.000	0.000	0.000	0.000
256	A	135	GLU	-1	-0.900	-0.766	17.587	-0.446	-0.446	0.000	0.000	0.000	0.000
257	A	136	GLN	0	0.025	-0.132	15.196	-0.047	-0.047	0.000	0.000	0.000	0.000
258	A	136	GLN	0	-0.025	0.144	15.267	-0.035	-0.035	0.000	0.000	0.000	0.000
259	A	137	ILE	0	0.155	-0.027	10.580	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	137	ILE	0	-0.094	0.082	8.633	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	138	PHE	0	0.051	-0.101	10.747	-0.288	-0.288	0.000	0.000	0.000	0.000
262	A	138	PHE	0	-0.093	0.076	12.140	0.064	0.064	0.000	0.000	0.000	0.000
263	A	139	ARG	0	0.101	-0.082	12.403	-0.064	-0.064	0.000	0.000	0.000	0.000
264	A	139	ARG	1	0.782	1.008	15.658	0.567	0.567	0.000	0.000	0.000	0.000
265	A	140	ALA	0	0.135	-0.098	12.233	0.107	0.107	0.000	0.000	0.000	0.000
266	A	140	ALA	0	-0.091	0.106	11.529	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	141	PHE	0	0.099	-0.092	9.543	0.054	0.054	0.000	0.000	0.000	0.000
268	A	141	PHE	0	-0.080	0.078	4.600	0.034	0.074	-0.001	-0.009	-0.030	0.000
269	A	142	LYS	0	0.067	-0.074	10.447	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	142	LYS	1	0.771	1.057	13.748	0.741	0.741	0.000	0.000	0.000	0.000
271	A	143	ILE	0	0.050	-0.067	13.912	0.058	0.058	0.000	0.000	0.000	0.000
272	A	143	ILE	0	-0.068	0.073	14.938	0.009	0.009	0.000	0.000	0.000	0.000
273	A	144	ILE	0	0.081	-0.102	11.718	0.170	0.170	0.000	0.000	0.000	0.000
274	A	144	ILE	0	-0.103	0.103	9.721	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	145	HIS	0	0.002	-0.100	12.411	0.095	0.095	0.000	0.000	0.000	0.000
276	A	145	HIS	0	-0.177	0.027	8.186	0.342	0.342	0.000	0.000	0.000	0.000
277	A	146	GLY	0	0.029	-0.085	13.373	0.101	0.101	0.000	0.000	0.000	0.000
278	A	147	GLU	0	-0.139	-0.105	16.470	0.097	0.097	0.000	0.000	0.000	0.000
279	A	147	GLU	-1	-0.765	-0.856	15.699	-0.701	-0.701	0.000	0.000	0.000	0.000

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