FMO DATABASE

FMODB ID: 9MKM2

Calculation Name: 3KF8-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 3KF8

Chain ID: B

ChEMBL ID:

UniProt ID: C5M4J8

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	OptHSide
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	228
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-964707.132542
FMO2-HF: Nuclear repulsion	917779.971246
FMO2-HF: Total energy	-46927.161296
FMO2-MP2: Total energy	-47063.119554

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(B:2:SER)

Summations of interaction energy for fragment #1(B:2:SER)

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.
1.356	5.766	0.005	-2.272	-2.141	0.003

Interaction energy analysis for fragmet #1(B:2:SER)

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 : 0.053

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	B	3	LYS	1	0.841	1.054	3.559	-2.722	-2.037	0.015	-0.311	-0.388	0.001
5	B	4	ILE	0	0.079	-0.069	3.810	-1.328	1.017	-0.026	-1.394	-0.924	0.004
6	B	4	ILE	0	-0.121	0.071	6.388	-0.036	-0.036	0.000	0.000	0.000	0.000
7	B	5	ILE	0	0.015	-0.118	6.940	-0.097	-0.097	0.000	0.000	0.000	0.000
8	B	5	ILE	0	-0.079	0.123	6.662	0.020	0.020	0.000	0.000	0.000	0.000
9	B	6	LEU	0	0.119	-0.113	9.476	-0.109	-0.109	0.000	0.000	0.000	0.000
10	B	6	LEU	0	-0.052	0.116	11.851	-0.021	-0.021	0.000	0.000	0.000	0.000
11	B	7	ILE	0	0.078	-0.128	12.813	-0.080	-0.080	0.000	0.000	0.000	0.000
12	B	7	ILE	0	-0.099	0.141	14.639	-0.012	-0.012	0.000	0.000	0.000	0.000
13	B	8	PRO	0	0.054	-0.104	13.303	0.130	0.130	0.000	0.000	0.000	0.000
14	B	9	SER	0	0.096	0.011	14.212	0.128	0.128	0.000	0.000	0.000	0.000
15	B	9	SER	0	-0.035	0.088	17.899	-0.036	-0.036	0.000	0.000	0.000	0.000
16	B	10	ASN	0	0.031	-0.054	14.115	-0.031	-0.031	0.000	0.000	0.000	0.000
17	B	10	ASN	0	-0.109	0.052	13.576	-0.040	-0.040	0.000	0.000	0.000	0.000
18	B	11	ILE	0	0.077	-0.080	10.724	0.105	0.105	0.000	0.000	0.000	0.000
19	B	11	ILE	0	-0.085	0.083	10.094	0.014	0.014	0.000	0.000	0.000	0.000
20	B	12	PRO	0	0.016	-0.109	10.923	0.211	0.211	0.000	0.000	0.000	0.000
21	B	13	GLN	0	0.030	0.002	13.026	0.037	0.037	0.000	0.000	0.000	0.000
22	B	13	GLN	0	-0.042	0.079	14.225	0.019	0.019	0.000	0.000	0.000	0.000
23	B	14	GLU	0	0.070	-0.067	9.322	-0.215	-0.215	0.000	0.000	0.000	0.000
24	B	14	GLU	-1	-0.971	-0.846	8.241	1.616	1.616	0.000	0.000	0.000	0.000
25	B	15	PHE	0	-0.012	-0.104	8.387	0.262	0.262	0.000	0.000	0.000	0.000
26	B	15	PHE	0	-0.082	0.086	4.096	-0.383	-0.083	0.004	-0.104	-0.200	0.001
27	B	16	PRO	0	0.052	-0.109	9.331	-0.133	-0.133	0.000	0.000	0.000	0.000
28	B	17	GLU	0	0.064	0.017	11.091	-0.132	-0.132	0.000	0.000	0.000	0.000
29	B	17	GLU	-1	-1.037	-0.887	10.916	0.734	0.734	0.000	0.000	0.000	0.000
30	B	18	ALA	0	0.128	-0.078	10.085	-0.116	-0.116	0.000	0.000	0.000	0.000
31	B	18	ALA	0	-0.068	0.097	9.298	0.055	0.055	0.000	0.000	0.000	0.000
32	B	19	SER	0	0.043	-0.102	10.758	-0.127	-0.127	0.000	0.000	0.000	0.000
33	B	19	SER	0	-0.052	0.050	12.824	-0.064	-0.064	0.000	0.000	0.000	0.000
34	B	20	ILE	0	0.100	-0.076	12.490	0.077	0.077	0.000	0.000	0.000	0.000
35	B	20	ILE	0	-0.075	0.100	16.401	-0.011	-0.011	0.000	0.000	0.000	0.000
36	B	21	SER	0	-0.008	-0.101	14.572	-0.024	-0.024	0.000	0.000	0.000	0.000
37	B	21	SER	0	-0.055	0.050	15.256	-0.009	-0.009	0.000	0.000	0.000	0.000
38	B	22	ASN	0	-0.077	-0.086	10.952	-0.115	-0.115	0.000	0.000	0.000	0.000
39	B	22	ASN	0	-0.100	0.049	10.142	-0.074	-0.074	0.000	0.000	0.000	0.000
40	B	23	PRO	0	0.061	-0.072	9.592	0.153	0.153	0.000	0.000	0.000	0.000
41	B	24	GLU	0	0.094	-0.017	5.575	-0.370	-0.370	0.000	0.000	0.000	0.000
42	B	24	GLU	-1	-0.982	-0.820	3.539	3.215	3.834	0.011	-0.325	-0.306	-0.002
43	B	25	ARG	0	0.086	-0.116	4.734	-0.175	-0.157	-0.002	-0.008	-0.008	0.000
44	B	25	ARG	1	0.654	0.957	4.400	-1.073	-1.000	-0.001	-0.009	-0.063	0.000
45	B	26	LEU	0	0.053	-0.122	3.836	2.014	2.384	0.004	-0.121	-0.252	-0.001
46	B	26	LEU	0	-0.027	0.134	4.879	-0.179	-0.179	0.000	0.000	0.000	0.000
47	B	27	ARG	0	0.167	-0.039	5.593	-0.594	-0.594	0.000	0.000	0.000	0.000
48	B	27	ARG	1	0.772	1.022	6.433	-0.047	-0.047	0.000	0.000	0.000	0.000
49	B	28	ILE	0	0.009	-0.099	7.500	0.101	0.101	0.000	0.000	0.000	0.000
50	B	28	ILE	0	-0.061	0.083	9.918	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	29	LEU	0	0.089	-0.059	10.640	-0.090	-0.090	0.000	0.000	0.000	0.000
52	B	29	LEU	0	-0.094	0.086	11.349	-0.030	-0.030	0.000	0.000	0.000	0.000
53	B	30	ALA	0	0.107	-0.092	13.403	0.018	0.018	0.000	0.000	0.000	0.000
54	B	30	ALA	0	-0.079	0.090	15.348	0.013	0.013	0.000	0.000	0.000	0.000
55	B	31	GLN	0	0.088	-0.105	16.502	-0.039	-0.039	0.000	0.000	0.000	0.000
56	B	31	GLN	0	-0.072	0.087	21.023	0.003	0.003	0.000	0.000	0.000	0.000
57	B	32	VAL	0	0.095	-0.116	20.224	0.036	0.036	0.000	0.000	0.000	0.000
58	B	32	VAL	0	-0.088	0.135	20.512	0.000	0.000	0.000	0.000	0.000	0.000
59	B	33	LYS	0	0.011	-0.128	22.009	-0.028	-0.028	0.000	0.000	0.000	0.000
60	B	33	LYS	1	0.800	1.052	22.661	-0.197	-0.197	0.000	0.000	0.000	0.000
61	B	34	ASP	0	0.059	-0.123	24.366	-0.020	-0.020	0.000	0.000	0.000	0.000
62	B	34	ASP	-1	-0.949	-0.836	26.488	0.164	0.164	0.000	0.000	0.000	0.000
63	B	35	PHE	0	0.066	-0.079	24.597	0.026	0.026	0.000	0.000	0.000	0.000
64	B	35	PHE	0	-0.065	0.090	24.920	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	36	ILE	0	0.092	-0.111	26.339	-0.019	-0.019	0.000	0.000	0.000	0.000
66	B	36	ILE	0	-0.104	0.118	26.516	0.000	0.000	0.000	0.000	0.000	0.000
67	B	37	PRO	0	0.023	-0.104	27.817	0.007	0.007	0.000	0.000	0.000	0.000
68	B	38	HIS	0	0.052	0.021	29.878	0.002	0.002	0.000	0.000	0.000	0.000
69	B	38	HIS	0	-0.115	0.065	31.862	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	39	GLU	0	0.061	-0.131	28.151	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	39	GLU	-1	-0.948	-0.836	27.227	0.197	0.197	0.000	0.000	0.000	0.000
72	B	40	SER	0	0.016	-0.062	25.857	0.019	0.019	0.000	0.000	0.000	0.000
73	B	40	SER	0	-0.004	0.085	25.108	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	41	THR	0	0.023	-0.088	22.908	0.017	0.017	0.000	0.000	0.000	0.000
75	B	41	THR	0	-0.060	0.070	22.392	0.009	0.009	0.000	0.000	0.000	0.000
76	B	42	ILE	0	0.079	-0.094	21.567	-0.027	-0.027	0.000	0.000	0.000	0.000
77	B	42	ILE	0	-0.073	0.101	18.324	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	43	VAL	0	0.113	-0.111	21.045	0.044	0.044	0.000	0.000	0.000	0.000
79	B	43	VAL	0	-0.129	0.112	23.173	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	44	ILE	0	0.023	-0.095	18.477	-0.043	-0.043	0.000	0.000	0.000	0.000
81	B	44	ILE	0	-0.062	0.086	15.433	0.007	0.007	0.000	0.000	0.000	0.000
82	B	45	ASP	0	0.112	-0.118	18.935	0.034	0.034	0.000	0.000	0.000	0.000
83	B	45	ASP	-1	-0.862	-0.807	20.492	0.281	0.281	0.000	0.000	0.000	0.000
84	B	46	LYS	0	0.117	-0.044	17.009	0.002	0.002	0.000	0.000	0.000	0.000
85	B	46	LYS	1	0.790	0.996	17.595	-0.225	-0.225	0.000	0.000	0.000	0.000
86	B	47	VAL	0	0.082	-0.126	17.582	-0.018	-0.018	0.000	0.000	0.000	0.000
87	B	47	VAL	0	-0.087	0.129	17.161	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	48	PRO	0	-0.039	-0.145	19.518	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	49	THR	0	-0.040	-0.032	22.277	0.017	0.017	0.000	0.000	0.000	0.000
90	B	49	THR	0	-0.044	0.072	23.472	0.002	0.002	0.000	0.000	0.000	0.000
91	B	50	ILE	0	0.103	-0.023	18.993	-0.026	-0.026	0.000	0.000	0.000	0.000
92	B	50	ILE	0	-0.090	0.089	16.529	0.000	0.000	0.000	0.000	0.000	0.000
93	B	51	THR	0	0.077	-0.051	19.622	-0.023	-0.023	0.000	0.000	0.000	0.000
94	B	51	THR	0	-0.009	0.076	18.080	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	52	SER	0	0.023	-0.062	20.942	0.008	0.008	0.000	0.000	0.000	0.000
96	B	52	SER	0	-0.019	0.064	24.166	0.000	0.000	0.000	0.000	0.000	0.000
97	B	53	GLU	0	0.040	-0.142	19.922	-0.013	-0.013	0.000	0.000	0.000	0.000
98	B	53	GLU	-1	-0.936	-0.798	17.484	0.383	0.383	0.000	0.000	0.000	0.000
99	B	54	GLN	0	0.114	-0.081	21.377	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	54	GLN	0	-0.101	0.083	22.280	0.012	0.012	0.000	0.000	0.000	0.000
101	B	55	SER	0	0.033	-0.097	19.887	0.033	0.033	0.000	0.000	0.000	0.000
102	B	55	SER	0	-0.047	0.053	19.333	0.018	0.018	0.000	0.000	0.000	0.000
103	B	56	THR	0	-0.018	-0.096	19.897	-0.046	-0.046	0.000	0.000	0.000	0.000
104	B	56	THR	0	-0.030	0.073	21.073	-0.009	-0.009	0.000	0.000	0.000	0.000
105	B	57	TYR	0	0.073	-0.071	19.876	0.045	0.045	0.000	0.000	0.000	0.000
106	B	57	TYR	0	-0.075	0.078	22.533	-0.013	-0.013	0.000	0.000	0.000	0.000
107	B	58	ILE	0	0.072	-0.075	18.234	-0.016	-0.016	0.000	0.000	0.000	0.000
108	B	58	ILE	0	-0.060	0.110	15.091	0.010	0.010	0.000	0.000	0.000	0.000
109	B	59	ASN	0	0.041	-0.091	19.680	-0.015	-0.015	0.000	0.000	0.000	0.000
110	B	59	ASN	0	-0.084	0.061	22.175	-0.008	-0.008	0.000	0.000	0.000	0.000
111	B	60	ILE	0	0.138	-0.068	17.615	0.020	0.020	0.000	0.000	0.000	0.000
112	B	60	ILE	0	-0.041	0.101	14.722	0.009	0.009	0.000	0.000	0.000	0.000
113	B	61	CYS	0	0.128	-0.114	18.897	-0.036	-0.036	0.000	0.000	0.000	0.000
114	B	61	CYS	0	-0.147	0.132	21.166	-0.008	-0.008	0.000	0.000	0.000	0.000
115	B	62	ILE	0	0.102	-0.110	19.698	0.033	0.033	0.000	0.000	0.000	0.000
116	B	62	ILE	0	-0.121	0.090	18.150	0.000	0.000	0.000	0.000	0.000	0.000
117	B	63	PHE	0	0.209	-0.053	20.590	-0.025	-0.025	0.000	0.000	0.000	0.000
118	B	63	PHE	0	-0.087	0.076	23.663	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	64	ASN	0	-0.046	-0.092	21.546	-0.023	-0.023	0.000	0.000	0.000	0.000
120	B	64	ASN	0	-0.107	0.051	20.533	-0.018	-0.018	0.000	0.000	0.000	0.000
121	B	65	LEU	0	0.124	-0.097	19.911	-0.012	-0.012	0.000	0.000	0.000	0.000
122	B	65	LEU	0	-0.068	0.082	16.514	0.001	0.001	0.000	0.000	0.000	0.000
123	B	66	LEU	0	0.057	-0.091	21.204	-0.016	-0.016	0.000	0.000	0.000	0.000
124	B	66	LEU	0	-0.068	0.096	24.472	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	67	GLU	0	0.135	-0.094	24.526	-0.007	-0.007	0.000	0.000	0.000	0.000
126	B	67	GLU	-1	-1.051	-0.869	25.681	0.078	0.078	0.000	0.000	0.000	0.000
127	B	68	ALA	0	0.086	-0.103	22.419	-0.014	-0.014	0.000	0.000	0.000	0.000
128	B	68	ALA	0	-0.083	0.097	21.697	0.001	0.001	0.000	0.000	0.000	0.000
129	B	69	CYS	0	0.062	-0.149	21.736	-0.016	-0.016	0.000	0.000	0.000	0.000
130	B	69	CYS	0	-0.147	0.104	20.939	0.012	0.012	0.000	0.000	0.000	0.000
131	B	70	SER	0	0.052	-0.013	22.566	-0.009	-0.009	0.000	0.000	0.000	0.000
132	B	70	SER	0	-0.056	0.043	23.342	0.000	0.000	0.000	0.000	0.000	0.000
133	B	71	SER	0	0.074	-0.081	24.177	0.017	0.017	0.000	0.000	0.000	0.000
134	B	71	SER	0	-0.007	0.082	28.441	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	72	ARG	0	0.072	-0.081	25.873	0.012	0.012	0.000	0.000	0.000	0.000
136	B	72	ARG	1	0.724	1.000	24.665	-0.069	-0.069	0.000	0.000	0.000	0.000
137	B	73	VAL	0	0.056	-0.125	21.562	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	73	VAL	0	-0.068	0.127	19.547	0.000	0.000	0.000	0.000	0.000	0.000
139	B	74	LEU	0	0.083	-0.122	22.175	0.026	0.026	0.000	0.000	0.000	0.000
140	B	74	LEU	0	-0.075	0.115	22.914	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	75	VAL	0	0.066	-0.110	24.800	0.006	0.006	0.000	0.000	0.000	0.000
142	B	75	VAL	0	-0.152	0.079	26.898	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	76	PRO	0	0.020	-0.075	25.518	0.003	0.003	0.000	0.000	0.000	0.000
144	B	77	GLY	0	-0.034	-0.028	25.051	-0.016	-0.016	0.000	0.000	0.000	0.000
145	B	78	THR	0	-0.063	-0.007	23.577	-0.011	-0.011	0.000	0.000	0.000	0.000
146	B	78	THR	0	-0.034	0.058	21.678	-0.005	-0.005	0.000	0.000	0.000	0.000
147	B	79	LEU	0	0.099	-0.073	20.155	0.030	0.030	0.000	0.000	0.000	0.000
148	B	79	LEU	0	-0.088	0.102	19.507	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	80	VAL	0	0.015	-0.135	17.544	-0.040	-0.040	0.000	0.000	0.000	0.000
150	B	80	VAL	0	-0.019	0.111	16.488	0.003	0.003	0.000	0.000	0.000	0.000
151	B	81	ASN	0	0.175	-0.059	13.512	0.039	0.039	0.000	0.000	0.000	0.000
152	B	81	ASN	0	-0.176	0.042	11.598	-0.026	-0.026	0.000	0.000	0.000	0.000
153	B	82	ILE	0	0.041	-0.112	12.329	-0.070	-0.070	0.000	0.000	0.000	0.000
154	B	82	ILE	0	-0.081	0.085	12.566	0.000	0.000	0.000	0.000	0.000	0.000
155	B	83	ASP	0	0.162	-0.035	9.273	0.184	0.184	0.000	0.000	0.000	0.000
156	B	83	ASP	-1	-0.888	-0.798	8.941	0.182	0.182	0.000	0.000	0.000	0.000
157	B	84	ALA	0	0.102	-0.117	8.779	-0.176	-0.176	0.000	0.000	0.000	0.000
158	B	84	ALA	0	-0.044	0.100	10.490	-0.010	-0.010	0.000	0.000	0.000	0.000
159	B	85	PHE	0	0.016	-0.076	8.250	0.361	0.361	0.000	0.000	0.000	0.000
160	B	85	PHE	0	-0.054	0.081	8.997	-0.055	-0.055	0.000	0.000	0.000	0.000
161	B	86	TYR	0	0.120	-0.075	8.955	-0.340	-0.340	0.000	0.000	0.000	0.000
162	B	86	TYR	0	-0.102	0.105	9.078	0.077	0.077	0.000	0.000	0.000	0.000
163	B	87	ASP	0	0.039	-0.122	10.024	0.240	0.240	0.000	0.000	0.000	0.000
164	B	87	ASP	-1	-0.807	-0.764	13.654	0.659	0.659	0.000	0.000	0.000	0.000
165	B	88	GLY	0	0.061	-0.074	12.438	-0.081	-0.081	0.000	0.000	0.000	0.000
166	B	89	GLU	0	0.008	-0.034	13.688	-0.031	-0.031	0.000	0.000	0.000	0.000
167	B	89	GLU	-1	-1.039	-0.861	17.775	0.417	0.417	0.000	0.000	0.000	0.000
168	B	90	SER	0	-0.060	-0.128	16.005	-0.017	-0.017	0.000	0.000	0.000	0.000
169	B	90	SER	0	-0.062	0.064	16.635	-0.033	-0.033	0.000	0.000	0.000	0.000
170	B	91	ILE	0	0.118	-0.096	13.498	0.119	0.119	0.000	0.000	0.000	0.000
171	B	91	ILE	0	-0.076	0.104	12.177	0.005	0.005	0.000	0.000	0.000	0.000
172	B	92	ASN	0	0.049	-0.100	13.225	-0.105	-0.105	0.000	0.000	0.000	0.000
173	B	92	ASN	0	-0.163	0.047	13.589	-0.091	-0.091	0.000	0.000	0.000	0.000
174	B	93	PRO	0	0.009	-0.102	12.882	0.074	0.074	0.000	0.000	0.000	0.000
175	B	94	VAL	0	0.028	-0.017	12.998	-0.045	-0.045	0.000	0.000	0.000	0.000
176	B	94	VAL	0	-0.092	0.091	11.393	-0.009	-0.009	0.000	0.000	0.000	0.000
177	B	95	ASP	0	0.102	-0.126	13.892	-0.057	-0.057	0.000	0.000	0.000	0.000
178	B	95	ASP	-1	-0.923	-0.835	13.477	0.077	0.077	0.000	0.000	0.000	0.000
179	B	96	ILE	0	0.024	-0.099	14.140	0.069	0.069	0.000	0.000	0.000	0.000
180	B	96	ILE	0	-0.094	0.086	16.019	0.002	0.002	0.000	0.000	0.000	0.000
181	B	97	TYR	0	0.044	-0.116	16.290	-0.021	-0.021	0.000	0.000	0.000	0.000
182	B	97	TYR	0	-0.079	0.119	13.474	-0.022	-0.022	0.000	0.000	0.000	0.000
183	B	98	GLU	0	0.172	-0.071	17.571	0.021	0.021	0.000	0.000	0.000	0.000
184	B	98	GLU	-1	-0.896	-0.797	21.657	0.052	0.052	0.000	0.000	0.000	0.000
185	B	99	VAL	0	-0.023	-0.137	17.757	-0.027	-0.027	0.000	0.000	0.000	0.000
186	B	99	VAL	0	-0.059	0.137	15.724	-0.008	-0.008	0.000	0.000	0.000	0.000
187	B	100	ASN	0	0.120	-0.078	19.162	0.019	0.019	0.000	0.000	0.000	0.000
188	B	100	ASN	0	-0.113	0.074	21.891	0.000	0.000	0.000	0.000	0.000	0.000
189	B	101	GLY	0	0.075	-0.091	20.618	-0.004	-0.004	0.000	0.000	0.000	0.000
190	B	102	ALA	0	0.103	0.002	22.471	0.008	0.008	0.000	0.000	0.000	0.000
191	B	102	ALA	0	-0.079	0.106	23.997	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	103	ASN	0	0.038	-0.106	18.835	-0.013	-0.013	0.000	0.000	0.000	0.000
193	B	103	ASN	0	-0.118	0.057	17.881	-0.026	-0.026	0.000	0.000	0.000	0.000
194	B	104	PHE	0	0.049	-0.040	18.757	-0.036	-0.036	0.000	0.000	0.000	0.000
195	B	104	PHE	0	-0.098	0.074	15.521	0.006	0.006	0.000	0.000	0.000	0.000
196	B	105	THR	0	0.019	-0.101	19.799	0.027	0.027	0.000	0.000	0.000	0.000
197	B	105	THR	0	-0.023	0.047	21.489	-0.006	-0.006	0.000	0.000	0.000	0.000
198	B	106	MET	0	0.196	-0.060	19.885	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	106	MET	0	-0.096	0.099	22.004	0.004	0.004	0.000	0.000	0.000	0.000
200	B	107	GLU	0	0.033	-0.129	19.742	0.002	0.002	0.000	0.000	0.000	0.000
201	B	107	GLU	-1	-0.890	-0.804	21.086	-0.095	-0.095	0.000	0.000	0.000	0.000
202	B	108	ASN	0	0.149	-0.062	17.089	-0.038	-0.038	0.000	0.000	0.000	0.000
203	B	108	ASN	0	-0.166	0.045	16.667	-0.030	-0.030	0.000	0.000	0.000	0.000
204	B	109	ILE	0	0.075	-0.095	15.271	-0.057	-0.057	0.000	0.000	0.000	0.000
205	B	109	ILE	0	-0.094	0.101	15.985	0.011	0.011	0.000	0.000	0.000	0.000
206	B	110	GLN	0	0.102	-0.084	14.933	0.010	0.010	0.000	0.000	0.000	0.000
207	B	110	GLN	0	-0.095	0.079	18.145	-0.010	-0.010	0.000	0.000	0.000	0.000
208	B	111	LEU	0	0.139	-0.054	14.881	-0.014	-0.014	0.000	0.000	0.000	0.000
209	B	111	LEU	0	-0.108	0.074	13.264	-0.007	-0.007	0.000	0.000	0.000	0.000
210	B	112	ILE	0	0.059	-0.103	11.141	-0.173	-0.173	0.000	0.000	0.000	0.000
211	B	112	ILE	0	-0.106	0.075	9.857	0.016	0.016	0.000	0.000	0.000	0.000
212	B	113	ASP	0	0.074	-0.091	10.271	-0.103	-0.103	0.000	0.000	0.000	0.000
213	B	113	ASP	-1	-0.978	-0.855	13.823	-0.020	-0.020	0.000	0.000	0.000	0.000
214	B	114	GLU	0	0.123	-0.088	11.232	-0.020	-0.020	0.000	0.000	0.000	0.000
215	B	114	GLU	-1	-1.023	-0.866	13.472	-0.372	-0.372	0.000	0.000	0.000	0.000
216	B	115	MET	0	0.050	-0.108	9.184	-0.043	-0.043	0.000	0.000	0.000	0.000
217	B	115	MET	0	-0.106	0.079	8.244	-0.063	-0.063	0.000	0.000	0.000	0.000
218	B	116	ASN	0	-0.012	-0.087	6.760	-0.847	-0.847	0.000	0.000	0.000	0.000
219	B	116	ASN	0	-0.123	0.055	6.247	0.013	0.013	0.000	0.000	0.000	0.000
220	B	117	ASN	0	0.063	-0.095	7.769	0.285	0.285	0.000	0.000	0.000	0.000
221	B	117	ASN	0	-0.072	0.066	10.150	-0.060	-0.060	0.000	0.000	0.000	0.000
222	B	118	SER	0	0.013	-0.081	9.514	-0.006	-0.006	0.000	0.000	0.000	0.000
223	B	118	SER	0	-0.083	0.080	12.438	0.019	0.019	0.000	0.000	0.000	0.000
224	B	119	ILE	0	-0.011	-0.171	9.026	0.096	0.096	0.000	0.000	0.000	0.000
225	B	119	ILE	0	-0.021	0.142	7.910	-0.007	-0.007	0.000	0.000	0.000	0.000
226	B	120	GLY	0	0.054	-0.070	10.028	-0.065	-0.065	0.000	0.000	0.000	0.000
227	B	121	LYS	0	-0.097	-0.039	12.230	0.171	0.171	0.000	0.000	0.000	0.000
228	B	121	LYS	1	0.998	1.002	15.454	0.540	0.540	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:SER)