FMO DATABASE

FMODB ID: QNL5Y

Calculation Name: 2DBO-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DBO

Chain ID: A

ChEMBL ID:

UniProt ID: O66742

Base Structure: X-ray

Registration Date: 2025-07-08

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	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1441231.022795
FMO2-HF: Nuclear repulsion	1382537.425912
FMO2-HF: Total energy	-58693.596882
FMO2-MP2: Total energy	-58866.931856

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:MET)

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

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.
12.784	-26.365	54.754	-0.475	-15.131	-0.053

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.133 / q_NPA : -0.007

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	0.720	1.011	4.162	-2.369	-1.999	0.004	-0.184	-0.190	0.000
5	A	3	ALA	0	0.108	-0.116	3.797	-1.560	0.267	-0.023	-1.100	-0.704	0.003
6	A	3	ALA	0	-0.062	0.112	6.295	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	4	VAL	0	0.053	-0.090	7.119	0.212	0.212	0.000	0.000	0.000	0.000
8	A	4	VAL	0	-0.106	0.073	9.809	0.037	0.037	0.000	0.000	0.000	0.000
9	A	5	ILE	0	0.035	-0.100	10.744	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	5	ILE	0	-0.085	0.105	10.585	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	6	GLN	0	0.143	-0.090	13.007	0.063	0.063	0.000	0.000	0.000	0.000
12	A	6	GLN	0	-0.092	0.074	15.476	0.052	0.052	0.000	0.000	0.000	0.000
13	A	7	ARG	0	0.165	-0.055	16.730	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	7	ARG	1	0.675	0.962	19.571	0.235	0.235	0.000	0.000	0.000	0.000
15	A	8	VAL	0	-0.079	-0.148	19.373	0.047	0.047	0.000	0.000	0.000	0.000
16	A	8	VAL	0	-0.023	0.129	18.942	0.001	0.001	0.000	0.000	0.000	0.000
17	A	9	LYS	0	0.114	-0.077	21.552	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	9	LYS	1	0.835	1.075	25.875	0.162	0.162	0.000	0.000	0.000	0.000
19	A	10	LYS	0	0.142	-0.110	24.198	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	10	LYS	1	0.831	1.076	26.025	0.177	0.177	0.000	0.000	0.000	0.000
21	A	11	SER	0	-0.002	-0.089	20.893	0.019	0.019	0.000	0.000	0.000	0.000
22	A	11	SER	0	-0.039	0.064	19.915	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	12	TRP	0	-0.006	-0.100	21.439	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	12	TRP	0	-0.069	0.086	23.523	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	13	VAL	0	0.129	-0.093	19.872	0.022	0.022	0.000	0.000	0.000	0.000
26	A	13	VAL	0	-0.013	0.131	17.797	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	14	GLU	0	0.037	-0.108	21.119	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	14	GLU	-1	-0.905	-0.805	24.638	-0.111	-0.111	0.000	0.000	0.000	0.000
29	A	15	VAL	0	0.086	-0.108	23.402	0.013	0.013	0.000	0.000	0.000	0.000
30	A	15	VAL	0	-0.124	0.058	21.808	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	16	ASP	0	0.032	-0.118	24.388	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	16	ASP	-1	-0.961	-0.841	27.148	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	17	GLY	0	0.043	-0.072	27.055	0.005	0.005	0.000	0.000	0.000	0.000
34	A	18	LYS	0	0.091	0.009	27.757	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	18	LYS	1	0.787	1.045	24.837	0.129	0.129	0.000	0.000	0.000	0.000
36	A	19	VAL	0	0.121	-0.106	25.247	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	19	VAL	0	-0.072	0.114	24.611	0.000	0.000	0.000	0.000	0.000	0.000
38	A	20	VAL	0	-0.120	-0.169	22.768	0.007	0.007	0.000	0.000	0.000	0.000
39	A	20	VAL	0	-0.095	0.094	20.837	0.002	0.002	0.000	0.000	0.000	0.000
40	A	21	GLY	0	0.084	-0.069	20.695	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	22	SER	0	0.078	0.030	21.767	0.010	0.010	0.000	0.000	0.000	0.000
42	A	22	SER	0	-0.083	0.041	24.539	0.005	0.005	0.000	0.000	0.000	0.000
43	A	23	ILE	0	-0.014	-0.100	21.375	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	23	ILE	0	-0.051	0.099	18.843	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	24	ASN	0	0.122	-0.022	22.787	0.021	0.021	0.000	0.000	0.000	0.000
46	A	24	ASN	0	-0.194	-0.009	26.047	0.017	0.017	0.000	0.000	0.000	0.000
47	A	25	GLU	0	0.176	-0.115	23.199	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	25	GLU	-1	-1.040	-0.845	24.056	-0.243	-0.243	0.000	0.000	0.000	0.000
49	A	26	GLY	0	-0.009	-0.106	20.539	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	27	LEU	0	0.012	-0.041	16.153	0.051	0.051	0.000	0.000	0.000	0.000
51	A	27	LEU	0	-0.049	0.117	14.631	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	28	ASN	0	0.167	-0.041	15.855	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	28	ASN	0	-0.103	0.071	15.322	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	29	VAL	0	0.006	-0.140	11.376	0.069	0.069	0.000	0.000	0.000	0.000
55	A	29	VAL	0	-0.055	0.112	9.435	-0.049	-0.049	0.000	0.000	0.000	0.000
56	A	30	PHE	0	0.134	-0.100	10.479	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	30	PHE	0	-0.154	0.094	10.137	0.056	0.056	0.000	0.000	0.000	0.000
58	A	31	LEU	0	0.164	-0.107	6.704	-0.141	-0.141	0.000	0.000	0.000	0.000
59	A	31	LEU	0	-0.101	0.132	4.876	0.022	0.061	-0.001	-0.009	-0.029	0.000
60	A	32	GLY	0	-0.026	-0.101	4.996	0.442	0.442	0.000	0.000	0.000	0.000
61	A	33	VAL	0	0.113	-0.019	2.698	-0.306	0.761	1.148	-1.054	-1.160	-0.009
62	A	33	VAL	0	-0.079	0.133	4.461	-0.080	-0.024	-0.001	-0.029	-0.026	0.000
63	A	34	ARG	0	0.139	-0.094	2.696	-1.899	-1.478	0.225	-0.148	-0.497	-0.001
64	A	34	ARG	1	0.746	0.996	2.907	-6.328	-5.199	0.336	-0.704	-0.760	0.003
65	A	35	LYS	0	0.086	-0.060	4.222	-1.330	-1.295	0.000	-0.016	-0.020	0.000
66	A	35	LYS	1	0.780	1.028	8.195	-1.229	-1.229	0.000	0.000	0.000	0.000
67	A	36	GLY	0	-0.068	-0.139	5.830	1.068	1.068	0.000	0.000	0.000	0.000
68	A	37	ASP	0	0.032	-0.045	3.491	-0.382	-0.126	0.000	-0.128	-0.127	0.001
69	A	37	ASP	-1	-0.788	-0.737	1.651	18.735	-14.186	29.002	8.711	-4.792	-0.044
70	A	38	THR	0	-0.022	-0.113	4.109	0.026	0.240	0.000	-0.135	-0.079	0.000
71	A	38	THR	0	-0.058	0.039	6.629	0.029	0.029	0.000	0.000	0.000	0.000
72	A	39	GLU	0	0.158	-0.068	6.215	-0.921	-0.921	0.000	0.000	0.000	0.000
73	A	39	GLU	-1	-0.910	-0.828	10.286	-1.019	-1.019	0.000	0.000	0.000	0.000
74	A	40	GLU	0	0.114	-0.133	8.148	-0.408	-0.408	0.000	0.000	0.000	0.000
75	A	40	GLU	-1	-0.985	-0.813	8.587	-0.529	-0.529	0.000	0.000	0.000	0.000
76	A	41	ASP	0	-0.002	-0.115	4.070	0.678	0.710	0.003	0.025	-0.060	0.000
77	A	41	ASP	-1	-0.811	-0.781	3.132	-1.794	-1.189	0.115	-0.054	-0.667	0.000
78	A	42	ILE	0	0.153	-0.076	4.839	-1.582	-1.569	-0.001	-0.021	0.009	0.000
79	A	42	ILE	0	-0.108	0.115	5.538	0.006	0.006	0.000	0.000	0.000	0.000
80	A	43	GLU	0	0.027	-0.103	5.876	0.049	0.068	-0.002	0.000	-0.018	0.000
81	A	43	GLU	-1	-0.913	-0.811	9.509	-0.998	-0.998	0.000	0.000	0.000	0.000
82	A	44	LYS	0	0.088	-0.106	7.806	0.134	0.134	0.000	0.000	0.000	0.000
83	A	44	LYS	1	0.776	1.034	6.631	0.686	0.686	0.000	0.000	0.000	0.000
84	A	45	LEU	0	0.118	-0.089	5.515	0.713	0.722	-0.002	-0.002	-0.005	0.000
85	A	45	LEU	0	-0.117	0.090	3.334	0.235	-0.053	0.004	0.388	-0.104	0.000
86	A	46	VAL	0	0.029	-0.174	6.915	0.417	0.417	0.000	0.000	0.000	0.000
87	A	46	VAL	0	-0.040	0.148	7.705	0.019	0.019	0.000	0.000	0.000	0.000
88	A	47	ASN	0	0.112	-0.047	9.277	0.298	0.298	0.000	0.000	0.000	0.000
89	A	47	ASN	0	-0.124	0.068	11.563	0.053	0.053	0.000	0.000	0.000	0.000
90	A	48	LYS	0	-0.003	-0.139	10.608	0.221	0.221	0.000	0.000	0.000	0.000
91	A	48	LYS	1	0.908	1.088	10.229	0.657	0.657	0.000	0.000	0.000	0.000
92	A	49	ILE	0	0.050	-0.102	10.751	0.230	0.230	0.000	0.000	0.000	0.000
93	A	49	ILE	0	-0.044	0.105	8.276	0.010	0.010	0.000	0.000	0.000	0.000
94	A	50	LEU	0	0.064	-0.126	12.063	0.148	0.148	0.000	0.000	0.000	0.000
95	A	50	LEU	0	-0.082	0.137	13.537	0.015	0.015	0.000	0.000	0.000	0.000
96	A	51	ASN	0	0.156	-0.062	14.882	0.101	0.101	0.000	0.000	0.000	0.000
97	A	51	ASN	0	-0.137	0.053	15.717	0.037	0.037	0.000	0.000	0.000	0.000
98	A	52	LEU	0	0.095	-0.126	15.695	0.088	0.088	0.000	0.000	0.000	0.000
99	A	52	LEU	0	-0.097	0.121	13.641	0.007	0.007	0.000	0.000	0.000	0.000
100	A	53	ARG	0	0.061	-0.095	16.765	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	53	ARG	1	0.852	1.072	20.242	0.311	0.311	0.000	0.000	0.000	0.000
102	A	54	ILE	0	0.085	-0.090	19.394	0.042	0.042	0.000	0.000	0.000	0.000
103	A	54	ILE	0	-0.036	0.102	16.964	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	55	PHE	0	0.059	-0.100	20.554	0.035	0.035	0.000	0.000	0.000	0.000
105	A	55	PHE	0	-0.061	0.109	18.971	0.004	0.004	0.000	0.000	0.000	0.000
106	A	56	GLU	0	0.028	-0.144	23.210	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	56	GLU	-1	-0.894	-0.796	26.323	-0.162	-0.162	0.000	0.000	0.000	0.000
108	A	57	ASP	0	0.054	-0.058	26.841	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	57	ASP	-1	-0.832	-0.798	30.297	-0.165	-0.165	0.000	0.000	0.000	0.000
110	A	58	GLU	0	0.018	-0.130	30.385	0.001	0.001	0.000	0.000	0.000	0.000
111	A	58	GLU	-1	-0.926	-0.836	34.450	-0.133	-0.133	0.000	0.000	0.000	0.000
112	A	59	ARG	0	-0.003	-0.138	32.890	0.011	0.011	0.000	0.000	0.000	0.000
113	A	59	ARG	1	0.838	1.065	33.350	0.126	0.126	0.000	0.000	0.000	0.000
114	A	60	GLY	0	0.007	-0.117	30.544	0.009	0.009	0.000	0.000	0.000	0.000
115	A	61	LYS	0	0.142	0.030	27.223	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	61	LYS	1	0.834	1.045	26.370	0.119	0.119	0.000	0.000	0.000	0.000
117	A	62	PHE	0	0.006	-0.090	23.110	0.006	0.006	0.000	0.000	0.000	0.000
118	A	62	PHE	0	-0.127	0.066	21.177	0.008	0.008	0.000	0.000	0.000	0.000
119	A	63	GLN	0	0.132	-0.095	23.976	0.000	0.000	0.000	0.000	0.000	0.000
120	A	63	GLN	0	-0.128	0.087	26.721	0.003	0.003	0.000	0.000	0.000	0.000
121	A	64	TYR	0	0.030	-0.137	23.589	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	64	TYR	0	-0.123	0.072	24.235	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	65	SER	0	0.020	-0.075	19.588	0.006	0.006	0.000	0.000	0.000	0.000
124	A	65	SER	0	-0.013	0.077	18.568	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	66	VAL	0	0.092	-0.092	18.059	0.056	0.056	0.000	0.000	0.000	0.000
126	A	66	VAL	0	-0.050	0.117	16.189	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	67	LEU	0	0.056	-0.111	19.145	0.033	0.033	0.000	0.000	0.000	0.000
128	A	67	LEU	0	-0.061	0.116	17.794	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	68	ASP	0	0.115	-0.059	20.686	0.027	0.027	0.000	0.000	0.000	0.000
130	A	68	ASP	-1	-0.949	-0.856	23.029	-0.347	-0.347	0.000	0.000	0.000	0.000
131	A	69	ILE	0	-0.035	-0.131	23.072	0.026	0.026	0.000	0.000	0.000	0.000
132	A	69	ILE	0	-0.053	0.130	22.113	0.002	0.002	0.000	0.000	0.000	0.000
133	A	70	LYS	0	0.040	-0.103	22.982	0.014	0.014	0.000	0.000	0.000	0.000
134	A	70	LYS	1	0.797	1.035	24.608	0.280	0.280	0.000	0.000	0.000	0.000
135	A	71	GLY	0	0.029	-0.109	21.506	0.024	0.024	0.000	0.000	0.000	0.000
136	A	72	GLU	0	0.107	-0.027	20.474	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	72	GLU	-1	-0.953	-0.793	21.021	-0.297	-0.297	0.000	0.000	0.000	0.000
138	A	73	ILE	0	0.065	-0.116	16.005	0.022	0.022	0.000	0.000	0.000	0.000
139	A	73	ILE	0	-0.086	0.106	13.872	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	74	LEU	0	0.172	-0.111	16.138	0.004	0.004	0.000	0.000	0.000	0.000
141	A	74	LEU	0	-0.157	0.126	16.169	0.007	0.007	0.000	0.000	0.000	0.000
142	A	75	VAL	0	0.026	-0.117	12.229	0.002	0.002	0.000	0.000	0.000	0.000
143	A	75	VAL	0	-0.050	0.120	10.318	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	76	VAL	0	0.089	-0.125	12.219	0.061	0.061	0.000	0.000	0.000	0.000
145	A	76	VAL	0	-0.062	0.136	13.471	0.018	0.018	0.000	0.000	0.000	0.000
146	A	77	SER	0	0.126	-0.054	9.887	-0.112	-0.112	0.000	0.000	0.000	0.000
147	A	77	SER	0	-0.067	0.050	10.737	0.037	0.037	0.000	0.000	0.000	0.000
148	A	78	GLN	0	0.064	-0.112	8.954	0.062	0.062	0.000	0.000	0.000	0.000
149	A	78	GLN	0	-0.090	0.117	9.308	0.055	0.055	0.000	0.000	0.000	0.000
150	A	79	PHE	0	0.114	-0.069	7.866	0.109	0.109	0.000	0.000	0.000	0.000
151	A	79	PHE	0	-0.064	0.078	9.264	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	80	THR	0	-0.019	-0.114	8.772	0.353	0.353	0.000	0.000	0.000	0.000
153	A	80	THR	0	-0.039	0.071	12.200	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	81	LEU	0	0.110	-0.077	7.544	0.011	0.011	0.000	0.000	0.000	0.000
155	A	81	LEU	0	-0.071	0.118	6.702	0.029	0.029	0.000	0.000	0.000	0.000
156	A	82	TYR	0	0.032	-0.107	7.190	0.075	0.075	0.000	0.000	0.000	0.000
157	A	82	TYR	0	-0.203	0.060	2.552	3.608	3.123	2.909	-0.470	-1.955	0.003
158	A	83	ALA	0	0.163	-0.117	8.102	0.022	0.022	0.000	0.000	0.000	0.000
159	A	83	ALA	0	-0.093	0.091	12.325	-0.046	-0.046	0.000	0.000	0.000	0.000
160	A	84	ASN	0	0.090	-0.097	11.875	0.047	0.047	0.000	0.000	0.000	0.000
161	A	84	ASN	0	-0.127	0.092	13.383	-0.125	-0.125	0.000	0.000	0.000	0.000
162	A	85	VAL	0	0.044	-0.146	14.235	-0.056	-0.056	0.000	0.000	0.000	0.000
163	A	85	VAL	0	-0.006	0.153	15.889	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	86	LYS	0	0.054	-0.108	17.223	-0.073	-0.073	0.000	0.000	0.000	0.000
165	A	86	LYS	1	0.874	1.078	15.683	-0.748	-0.748	0.000	0.000	0.000	0.000
166	A	87	LYS	0	0.029	-0.049	19.071	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	87	LYS	1	0.796	0.996	17.627	-0.661	-0.661	0.000	0.000	0.000	0.000
168	A	88	GLY	0	0.093	-0.080	21.782	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	89	ARG	0	0.145	0.035	21.932	0.023	0.023	0.000	0.000	0.000	0.000
170	A	89	ARG	1	0.895	1.067	24.924	-0.201	-0.201	0.000	0.000	0.000	0.000
171	A	90	ARG	0	0.059	-0.084	21.198	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	90	ARG	1	0.874	1.067	18.714	-0.358	-0.358	0.000	0.000	0.000	0.000
173	A	91	PRO	0	-0.012	-0.087	15.668	0.013	0.013	0.000	0.000	0.000	0.000
174	A	92	SER	0	0.030	0.020	15.677	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	92	SER	0	-0.137	-0.025	15.391	0.021	0.021	0.000	0.000	0.000	0.000
176	A	93	PHE	0	0.071	-0.061	11.710	0.060	0.060	0.000	0.000	0.000	0.000
177	A	93	PHE	0	-0.060	0.120	11.322	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	94	GLU	0	0.134	-0.105	11.398	0.052	0.052	0.000	0.000	0.000	0.000
179	A	94	GLU	-1	-0.868	-0.782	12.920	0.971	0.971	0.000	0.000	0.000	0.000
180	A	95	GLU	0	0.058	-0.129	8.636	-0.296	-0.296	0.000	0.000	0.000	0.000
181	A	95	GLU	-1	-0.936	-0.797	7.713	2.670	2.670	0.000	0.000	0.000	0.000
182	A	96	ALA	0	0.147	-0.054	6.958	0.840	0.840	0.000	0.000	0.000	0.000
183	A	96	ALA	0	-0.075	0.104	8.666	-0.086	-0.086	0.000	0.000	0.000	0.000
184	A	97	GLU	0	-0.013	-0.147	6.652	-0.184	-0.184	0.000	0.000	0.000	0.000
185	A	97	GLU	-1	-0.913	-0.816	6.652	0.763	0.763	0.000	0.000	0.000	0.000
186	A	98	GLU	0	0.013	-0.141	8.226	-0.085	-0.085	0.000	0.000	0.000	0.000
187	A	98	GLU	-1	-0.934	-0.814	12.480	0.223	0.223	0.000	0.000	0.000	0.000
188	A	99	PRO	0	0.024	-0.102	10.834	-0.075	-0.075	0.000	0.000	0.000	0.000
189	A	100	LYS	0	0.037	0.010	12.354	-0.094	-0.094	0.000	0.000	0.000	0.000
190	A	100	LYS	1	0.908	1.066	15.183	-0.065	-0.065	0.000	0.000	0.000	0.000
191	A	101	ARG	0	0.153	-0.075	11.296	-0.121	-0.121	0.000	0.000	0.000	0.000
192	A	101	ARG	1	0.859	1.082	9.066	0.152	0.152	0.000	0.000	0.000	0.000
193	A	102	ALA	0	0.137	-0.087	8.160	-0.235	-0.235	0.000	0.000	0.000	0.000
194	A	102	ALA	0	-0.114	0.100	8.541	0.036	0.036	0.000	0.000	0.000	0.000
195	A	103	LYS	0	0.084	-0.101	9.081	-0.276	-0.276	0.000	0.000	0.000	0.000
196	A	103	LYS	1	0.800	1.041	13.254	0.320	0.320	0.000	0.000	0.000	0.000
197	A	104	GLU	0	0.161	-0.074	11.507	-0.145	-0.145	0.000	0.000	0.000	0.000
198	A	104	GLU	-1	-1.053	-0.886	11.338	-0.330	-0.330	0.000	0.000	0.000	0.000
199	A	105	LEU	0	0.078	-0.110	7.234	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	105	LEU	0	-0.058	0.119	5.790	0.016	0.016	0.000	0.000	0.000	0.000
201	A	106	TYR	0	0.101	-0.065	7.870	-0.564	-0.564	0.000	0.000	0.000	0.000
202	A	106	TYR	0	-0.114	0.041	9.061	0.059	0.059	0.000	0.000	0.000	0.000
203	A	107	GLU	0	0.091	-0.114	8.942	-0.180	-0.180	0.000	0.000	0.000	0.000
204	A	107	GLU	-1	-0.993	-0.857	13.208	-0.399	-0.399	0.000	0.000	0.000	0.000
205	A	108	LYS	0	0.090	-0.065	10.643	0.050	0.050	0.000	0.000	0.000	0.000
206	A	108	LYS	1	0.793	1.036	9.670	0.814	0.814	0.000	0.000	0.000	0.000
207	A	109	PHE	0	0.132	-0.069	7.562	0.103	0.103	0.000	0.000	0.000	0.000
208	A	109	PHE	0	-0.095	0.063	5.674	-0.140	-0.140	0.000	0.000	0.000	0.000
209	A	110	VAL	0	0.080	-0.121	8.687	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	110	VAL	0	-0.129	0.091	10.731	0.022	0.022	0.000	0.000	0.000	0.000
211	A	111	ASP	0	0.121	-0.107	11.800	0.077	0.077	0.000	0.000	0.000	0.000
212	A	111	ASP	-1	-1.045	-0.853	13.409	-0.658	-0.658	0.000	0.000	0.000	0.000
213	A	112	LYS	0	0.115	-0.082	11.357	0.138	0.138	0.000	0.000	0.000	0.000
214	A	112	LYS	1	0.750	0.986	10.593	1.053	1.053	0.000	0.000	0.000	0.000
215	A	113	ILE	0	0.055	-0.091	11.904	0.102	0.102	0.000	0.000	0.000	0.000
216	A	113	ILE	0	-0.105	0.086	10.842	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	114	LYS	0	0.051	-0.126	13.100	0.067	0.067	0.000	0.000	0.000	0.000
218	A	114	LYS	1	0.891	1.084	15.730	0.583	0.583	0.000	0.000	0.000	0.000
219	A	115	GLU	0	0.028	-0.135	15.814	0.100	0.100	0.000	0.000	0.000	0.000
220	A	115	GLU	-1	-0.954	-0.821	15.689	-0.777	-0.777	0.000	0.000	0.000	0.000
221	A	116	SER	0	-0.094	-0.126	16.639	0.055	0.055	0.000	0.000	0.000	0.000
222	A	116	SER	0	-0.010	0.079	16.160	0.022	0.022	0.000	0.000	0.000	0.000
223	A	117	GLY	0	-0.047	-0.111	17.966	0.052	0.052	0.000	0.000	0.000	0.000
224	A	118	LEU	0	0.015	-0.034	19.417	0.060	0.060	0.000	0.000	0.000	0.000
225	A	118	LEU	0	-0.090	0.103	17.877	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	119	LYS	0	0.129	-0.087	20.146	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	119	LYS	1	0.857	1.066	21.774	0.312	0.312	0.000	0.000	0.000	0.000
228	A	120	VAL	0	0.014	-0.113	16.814	0.010	0.010	0.000	0.000	0.000	0.000
229	A	120	VAL	0	-0.095	0.094	14.712	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	121	GLU	0	0.099	-0.090	18.030	0.003	0.003	0.000	0.000	0.000	0.000
231	A	121	GLU	-1	-0.962	-0.850	19.112	-0.337	-0.337	0.000	0.000	0.000	0.000
232	A	122	THR	0	-0.040	-0.152	15.825	-0.085	-0.085	0.000	0.000	0.000	0.000
233	A	122	THR	0	-0.004	0.083	14.848	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	123	GLY	0	0.035	-0.051	15.580	0.063	0.063	0.000	0.000	0.000	0.000
235	A	124	ILE	0	0.007	-0.056	17.046	-0.043	-0.043	0.000	0.000	0.000	0.000
236	A	124	ILE	0	-0.083	0.122	18.539	0.005	0.005	0.000	0.000	0.000	0.000
237	A	125	PHE	0	0.170	-0.124	14.588	0.015	0.015	0.000	0.000	0.000	0.000
238	A	125	PHE	0	-0.093	0.121	10.154	0.004	0.004	0.000	0.000	0.000	0.000
239	A	126	GLY	0	-0.065	-0.123	14.696	0.017	0.017	0.000	0.000	0.000	0.000
240	A	127	ALA	0	0.071	0.001	16.397	0.044	0.044	0.000	0.000	0.000	0.000
241	A	127	ALA	0	-0.050	0.110	20.178	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	128	MET	0	0.020	-0.128	17.785	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	128	MET	0	-0.066	0.106	19.308	0.009	0.009	0.000	0.000	0.000	0.000
244	A	129	MET	0	0.010	-0.120	19.227	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	129	MET	0	-0.057	0.117	15.054	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	130	ASP	0	0.129	-0.100	20.279	0.018	0.018	0.000	0.000	0.000	0.000
247	A	130	ASP	-1	-1.018	-0.814	23.631	-0.050	-0.050	0.000	0.000	0.000	0.000
248	A	131	VAL	0	0.084	-0.118	18.647	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	131	VAL	0	-0.127	0.076	16.777	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	132	PHE	0	0.138	-0.101	20.130	0.018	0.018	0.000	0.000	0.000	0.000
251	A	132	PHE	0	-0.138	0.122	23.710	0.003	0.003	0.000	0.000	0.000	0.000
252	A	133	ILE	0	0.057	-0.134	20.465	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	133	ILE	0	-0.059	0.100	17.496	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	134	GLU	0	0.117	-0.091	21.730	0.028	0.028	0.000	0.000	0.000	0.000
255	A	134	GLU	-1	-1.036	-0.843	25.122	-0.147	-0.147	0.000	0.000	0.000	0.000
256	A	135	ASN	0	0.180	-0.075	21.849	-0.025	-0.025	0.000	0.000	0.000	0.000
257	A	135	ASN	0	-0.118	0.101	19.676	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	136	TRP	0	0.084	-0.097	22.654	0.031	0.031	0.000	0.000	0.000	0.000
259	A	136	TRP	0	-0.089	0.096	24.298	0.003	0.003	0.000	0.000	0.000	0.000
260	A	137	GLY	0	-0.001	-0.083	23.834	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	138	PRO	0	-0.067	-0.036	21.996	0.020	0.020	0.000	0.000	0.000	0.000
262	A	139	VAL	0	0.079	-0.040	20.482	0.027	0.027	0.000	0.000	0.000	0.000
263	A	139	VAL	0	-0.042	0.120	18.725	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	140	THR	0	0.012	-0.066	16.633	-0.052	-0.052	0.000	0.000	0.000	0.000
265	A	140	THR	0	-0.025	0.055	15.215	0.001	0.001	0.000	0.000	0.000	0.000
266	A	141	ILE	0	0.026	-0.103	14.277	0.098	0.098	0.000	0.000	0.000	0.000
267	A	141	ILE	0	-0.023	0.119	12.803	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	142	ILE	0	0.117	-0.103	10.583	-0.148	-0.148	0.000	0.000	0.000	0.000
269	A	142	ILE	0	-0.079	0.105	9.402	0.034	0.034	0.000	0.000	0.000	0.000
270	A	143	ILE	0	0.022	-0.110	8.405	0.276	0.276	0.000	0.000	0.000	0.000
271	A	143	ILE	0	-0.045	0.102	7.158	-0.031	-0.031	0.000	0.000	0.000	0.000
272	A	144	ASP	0	0.160	-0.090	4.495	-1.120	-1.076	-0.002	-0.044	0.001	0.000
273	A	144	ASP	-1	-0.855	-0.752	3.868	5.156	5.491	0.011	-0.123	-0.223	0.000
274	A	145	SER	0	0.058	-0.156	2.683	0.953	1.211	0.092	0.242	-0.591	0.000
275	A	145	SER	0	-0.005	0.109	1.743	2.688	-11.022	20.811	-4.999	-2.102	-0.013
276	A	146	ARG	0	0.004	-0.143	3.369	-0.560	-0.248	0.005	-0.058	-0.259	0.000
277	A	146	ARG	1	0.809	1.055	2.955	-4.385	-3.219	0.123	-0.560	-0.730	0.004
278	A	147	GLU	0	0.009	-0.133	5.004	-0.018	0.030	-0.002	-0.003	-0.043	0.000
279	A	147	GLU	-1	-0.983	-0.840	7.109	0.929	0.929	0.000	0.000	0.000	0.000
280	A	148	ILE	0	-0.126	-0.155	7.218	-0.065	-0.065	0.000	0.000	0.000	0.000
281	A	148	ILE	0	-0.008	0.106	6.009	-0.019	-0.019	0.000	0.000	0.000	0.000

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