FMO DATABASE

FMODB ID: 6Z3JZ

Calculation Name: 3MOP-K-Xray540

Preferred Name: Interleukin-1 receptor-associated kinase-like 2

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3MOP

Chain ID: K

ChEMBL ID: CHEMBL4105759

UniProt ID: O43187

Base Structure: X-ray

Registration Date: 2025-07-11

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-756295.512776
FMO2-HF: Nuclear repulsion	716072.687409
FMO2-HF: Total energy	-40222.825367
FMO2-MP2: Total energy	-40336.925574

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(K:2:ALA)

Summations of interaction energy for fragment #1(K:2:ALA)

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.
-1.661	-1.385	1.692	2.988	-4.957	0.022

Interaction energy analysis for fragmet #1(K:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.167 / q_NPA : 0.008

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	K	3	CYS	0	-0.126	0.091	4.261	-0.046	0.586	0.003	-0.361	-0.275	0.000
5	K	4	TYR	0	0.071	-0.102	3.818	-2.370	0.525	-0.022	-1.712	-1.161	0.004
6	K	4	TYR	0	-0.075	0.100	6.325	0.047	0.047	0.000	0.000	0.000	0.000
7	K	5	ILE	0	0.191	-0.085	4.877	-0.203	-0.088	-0.002	-0.003	-0.110	0.000
8	K	5	ILE	0	-0.144	0.146	8.780	0.043	0.043	0.000	0.000	0.000	0.000
9	K	6	TYR	0	0.082	-0.081	6.698	0.170	0.170	0.000	0.000	0.000	0.000
10	K	6	TYR	0	-0.096	0.076	7.589	-0.012	-0.012	0.000	0.000	0.000	0.000
11	K	7	GLN	0	0.001	-0.127	3.794	0.036	0.092	0.000	0.009	-0.066	0.000
12	K	7	GLN	0	-0.159	0.065	3.035	-0.896	-0.534	0.117	-0.236	-0.242	0.001
13	K	8	LEU	0	0.089	-0.144	3.415	1.549	2.464	0.038	-0.473	-0.480	-0.003
14	K	8	LEU	0	-0.123	0.153	3.339	0.059	-0.188	0.013	0.353	-0.119	0.000
15	K	9	PRO	0	0.015	-0.112	4.260	-0.423	-0.378	-0.001	-0.014	-0.030	0.000
16	K	10	SER	0	0.046	0.058	7.392	-0.281	-0.281	0.000	0.000	0.000	0.000
17	K	10	SER	0	-0.036	0.055	11.481	-0.033	-0.033	0.000	0.000	0.000	0.000
18	K	11	TRP	0	0.167	-0.062	10.813	-0.163	-0.163	0.000	0.000	0.000	0.000
19	K	11	TRP	0	-0.036	0.100	9.392	0.149	0.149	0.000	0.000	0.000	0.000
20	K	12	VAL	0	0.063	-0.060	8.324	-0.166	-0.166	0.000	0.000	0.000	0.000
21	K	12	VAL	0	-0.075	0.087	6.706	0.010	0.010	0.000	0.000	0.000	0.000
22	K	13	LEU	0	0.157	-0.091	9.812	-0.232	-0.232	0.000	0.000	0.000	0.000
23	K	13	LEU	0	-0.122	0.080	9.589	-0.008	-0.008	0.000	0.000	0.000	0.000
24	K	14	ASP	0	0.099	-0.102	10.747	-0.115	-0.115	0.000	0.000	0.000	0.000
25	K	14	ASP	-1	-0.999	-0.876	14.159	0.266	0.266	0.000	0.000	0.000	0.000
26	K	15	ASP	0	0.132	-0.152	13.542	-0.069	-0.069	0.000	0.000	0.000	0.000
27	K	15	ASP	-1	-0.996	-0.843	12.954	0.249	0.249	0.000	0.000	0.000	0.000
28	K	16	LEU	0	0.033	-0.081	12.115	-0.020	-0.020	0.000	0.000	0.000	0.000
29	K	16	LEU	0	-0.111	0.054	10.013	-0.040	-0.040	0.000	0.000	0.000	0.000
30	K	17	CYS	0	0.031	-0.169	13.487	-0.071	-0.071	0.000	0.000	0.000	0.000
31	K	17	CYS	0	-0.176	0.111	13.725	-0.009	-0.009	0.000	0.000	0.000	0.000
32	K	18	ARG	0	0.117	-0.093	15.905	0.003	0.003	0.000	0.000	0.000	0.000
33	K	18	ARG	1	0.793	1.095	16.568	-0.109	-0.109	0.000	0.000	0.000	0.000
34	K	19	ASN	0	0.191	0.003	17.002	0.005	0.005	0.000	0.000	0.000	0.000
35	K	19	ASN	0	-0.212	-0.018	16.231	0.023	0.023	0.000	0.000	0.000	0.000
36	K	20	MET	0	-0.003	-0.122	17.310	0.015	0.015	0.000	0.000	0.000	0.000
37	K	20	MET	0	-0.027	0.088	15.378	-0.029	-0.029	0.000	0.000	0.000	0.000
38	K	21	ASP	0	0.113	-0.028	18.649	-0.014	-0.014	0.000	0.000	0.000	0.000
39	K	21	ASP	-1	-0.839	-0.845	19.136	-0.029	-0.029	0.000	0.000	0.000	0.000
40	K	22	ALA	0	0.134	-0.073	20.502	-0.010	-0.010	0.000	0.000	0.000	0.000
41	K	22	ALA	0	-0.130	0.097	23.260	0.004	0.004	0.000	0.000	0.000	0.000
42	K	23	LEU	0	0.050	-0.152	22.174	0.013	0.013	0.000	0.000	0.000	0.000
43	K	23	LEU	0	-0.142	0.096	19.839	-0.003	-0.003	0.000	0.000	0.000	0.000
44	K	24	SER	0	-0.005	-0.082	23.563	-0.013	-0.013	0.000	0.000	0.000	0.000
45	K	24	SER	0	-0.082	0.048	25.715	0.004	0.004	0.000	0.000	0.000	0.000
46	K	25	GLU	0	0.183	-0.096	25.656	-0.015	-0.015	0.000	0.000	0.000	0.000
47	K	25	GLU	-1	-0.923	-0.784	28.073	-0.065	-0.065	0.000	0.000	0.000	0.000
48	K	26	TRP	0	-0.042	-0.129	27.292	-0.006	-0.006	0.000	0.000	0.000	0.000
49	K	26	TRP	0	-0.087	0.070	28.634	0.003	0.003	0.000	0.000	0.000	0.000
50	K	27	ASP	0	0.229	-0.073	24.372	-0.013	-0.013	0.000	0.000	0.000	0.000
51	K	27	ASP	-1	-0.915	-0.807	23.634	-0.109	-0.109	0.000	0.000	0.000	0.000
52	K	28	TRP	0	0.018	-0.084	21.468	-0.028	-0.028	0.000	0.000	0.000	0.000
53	K	28	TRP	0	-0.021	0.098	19.393	0.011	0.011	0.000	0.000	0.000	0.000
54	K	29	MET	0	0.089	-0.063	22.106	-0.029	-0.029	0.000	0.000	0.000	0.000
55	K	29	MET	0	-0.074	0.092	25.618	0.007	0.007	0.000	0.000	0.000	0.000
56	K	30	GLU	0	0.010	-0.192	24.370	-0.004	-0.004	0.000	0.000	0.000	0.000
57	K	30	GLU	-1	-0.900	-0.797	23.177	-0.187	-0.187	0.000	0.000	0.000	0.000
58	K	31	PHE	0	0.139	-0.073	19.668	-0.016	-0.016	0.000	0.000	0.000	0.000
59	K	31	PHE	0	-0.106	0.076	14.540	-0.008	-0.008	0.000	0.000	0.000	0.000
60	K	32	ALA	0	0.082	-0.113	19.722	-0.044	-0.044	0.000	0.000	0.000	0.000
61	K	32	ALA	0	-0.121	0.103	21.390	0.006	0.006	0.000	0.000	0.000	0.000
62	K	33	SER	0	-0.045	-0.127	21.013	-0.022	-0.022	0.000	0.000	0.000	0.000
63	K	33	SER	0	-0.005	0.094	24.418	0.005	0.005	0.000	0.000	0.000	0.000
64	K	34	TYR	0	0.016	-0.092	21.466	0.011	0.011	0.000	0.000	0.000	0.000
65	K	34	TYR	0	-0.077	0.102	20.487	-0.001	-0.001	0.000	0.000	0.000	0.000
66	K	35	VAL	0	0.073	-0.111	18.370	-0.037	-0.037	0.000	0.000	0.000	0.000
67	K	35	VAL	0	-0.158	0.103	16.422	-0.002	-0.002	0.000	0.000	0.000	0.000
68	K	36	ILE	0	0.041	-0.126	19.061	-0.008	-0.008	0.000	0.000	0.000	0.000
69	K	36	ILE	0	-0.082	0.087	18.694	-0.007	-0.007	0.000	0.000	0.000	0.000
70	K	37	THR	0	-0.016	-0.037	21.442	0.009	0.009	0.000	0.000	0.000	0.000
71	K	37	THR	0	-0.063	-0.003	21.288	0.007	0.007	0.000	0.000	0.000	0.000
72	K	38	ASP	0	0.085	-0.090	23.190	-0.003	-0.003	0.000	0.000	0.000	0.000
73	K	38	ASP	-1	-0.863	-0.811	26.861	-0.145	-0.145	0.000	0.000	0.000	0.000
74	K	39	LEU	0	0.164	-0.107	26.936	-0.001	-0.001	0.000	0.000	0.000	0.000
75	K	39	LEU	0	-0.135	0.111	30.106	0.001	0.001	0.000	0.000	0.000	0.000
76	K	40	THR	0	0.031	-0.053	29.318	0.003	0.003	0.000	0.000	0.000	0.000
77	K	40	THR	0	-0.010	0.062	30.086	0.004	0.004	0.000	0.000	0.000	0.000
78	K	41	GLN	0	0.066	-0.112	25.494	0.015	0.015	0.000	0.000	0.000	0.000
79	K	41	GLN	0	-0.091	0.072	24.615	0.001	0.001	0.000	0.000	0.000	0.000
80	K	42	LEU	0	0.120	-0.127	24.841	0.007	0.007	0.000	0.000	0.000	0.000
81	K	42	LEU	0	-0.080	0.140	24.133	0.000	0.000	0.000	0.000	0.000	0.000
82	K	43	ARG	0	0.056	-0.103	25.855	0.006	0.006	0.000	0.000	0.000	0.000
83	K	43	ARG	1	0.861	1.088	29.709	0.088	0.088	0.000	0.000	0.000	0.000
84	K	44	LYS	0	0.172	-0.040	26.830	0.011	0.011	0.000	0.000	0.000	0.000
85	K	44	LYS	1	0.831	1.031	22.882	0.094	0.094	0.000	0.000	0.000	0.000
86	K	45	ILE	0	-0.023	-0.093	22.984	0.018	0.018	0.000	0.000	0.000	0.000
87	K	45	ILE	0	-0.071	0.079	19.844	-0.004	-0.004	0.000	0.000	0.000	0.000
88	K	46	LYS	0	0.190	-0.059	23.802	-0.001	-0.001	0.000	0.000	0.000	0.000
89	K	46	LYS	1	0.753	1.013	26.534	0.082	0.082	0.000	0.000	0.000	0.000
90	K	47	SER	0	0.047	-0.072	26.311	0.007	0.007	0.000	0.000	0.000	0.000
91	K	47	SER	0	-0.071	0.061	27.893	0.004	0.004	0.000	0.000	0.000	0.000
92	K	48	MET	0	0.038	-0.099	24.730	0.009	0.009	0.000	0.000	0.000	0.000
93	K	48	MET	0	-0.114	0.063	23.373	-0.005	-0.005	0.000	0.000	0.000	0.000
94	K	49	GLU	0	0.166	-0.093	25.086	0.012	0.012	0.000	0.000	0.000	0.000
95	K	49	GLU	-1	-0.958	-0.848	25.495	-0.041	-0.041	0.000	0.000	0.000	0.000
96	K	50	TRP	0	-0.056	-0.104	26.038	0.011	0.011	0.000	0.000	0.000	0.000
97	K	50	TRP	0	-0.117	0.083	30.445	0.003	0.003	0.000	0.000	0.000	0.000
98	K	51	VAL	0	0.089	-0.096	27.825	0.003	0.003	0.000	0.000	0.000	0.000
99	K	51	VAL	0	-0.060	0.085	26.532	0.001	0.001	0.000	0.000	0.000	0.000
100	K	52	GLN	0	-0.011	-0.129	26.968	-0.001	-0.001	0.000	0.000	0.000	0.000
101	K	52	GLN	0	-0.096	0.071	27.355	0.003	0.003	0.000	0.000	0.000	0.000
102	K	53	GLY	0	0.081	-0.069	25.240	0.007	0.007	0.000	0.000	0.000	0.000
103	K	54	VAL	0	0.047	-0.009	21.836	0.021	0.021	0.000	0.000	0.000	0.000
104	K	54	VAL	0	-0.092	0.114	21.629	0.000	0.000	0.000	0.000	0.000	0.000
105	K	55	SER	0	0.194	-0.007	18.534	-0.015	-0.015	0.000	0.000	0.000	0.000
106	K	55	SER	0	-0.091	0.016	17.043	-0.010	-0.010	0.000	0.000	0.000	0.000
107	K	56	ILE	0	0.081	-0.115	19.101	-0.004	-0.004	0.000	0.000	0.000	0.000
108	K	56	ILE	0	-0.076	0.176	20.620	-0.002	-0.002	0.000	0.000	0.000	0.000
109	K	57	THR	0	-0.057	-0.164	16.739	-0.027	-0.027	0.000	0.000	0.000	0.000
110	K	57	THR	0	0.014	0.151	15.839	-0.007	-0.007	0.000	0.000	0.000	0.000
111	K	58	ARG	0	0.100	-0.096	14.948	-0.064	-0.064	0.000	0.000	0.000	0.000
112	K	58	ARG	1	0.856	1.099	12.767	-0.111	-0.111	0.000	0.000	0.000	0.000
113	K	59	GLU	0	0.085	-0.123	15.344	-0.033	-0.033	0.000	0.000	0.000	0.000
114	K	59	GLU	-1	-1.004	-0.824	18.877	-0.006	-0.006	0.000	0.000	0.000	0.000
115	K	60	LEU	0	0.137	-0.158	17.519	-0.014	-0.014	0.000	0.000	0.000	0.000
116	K	60	LEU	0	-0.110	0.117	16.860	0.001	0.001	0.000	0.000	0.000	0.000
117	K	61	LEU	0	0.002	-0.164	12.870	-0.048	-0.048	0.000	0.000	0.000	0.000
118	K	61	LEU	0	-0.097	0.134	11.796	-0.015	-0.015	0.000	0.000	0.000	0.000
119	K	62	TRP	0	0.151	-0.095	12.573	-0.095	-0.095	0.000	0.000	0.000	0.000
120	K	62	TRP	0	-0.115	0.098	13.307	-0.009	-0.009	0.000	0.000	0.000	0.000
121	K	63	TRP	0	0.038	-0.105	13.611	-0.015	-0.015	0.000	0.000	0.000	0.000
122	K	63	TRP	0	-0.042	0.096	17.797	0.005	0.005	0.000	0.000	0.000	0.000
123	K	64	TRP	0	0.002	-0.153	14.282	0.026	0.026	0.000	0.000	0.000	0.000
124	K	64	TRP	0	0.000	0.121	13.231	-0.033	-0.033	0.000	0.000	0.000	0.000
125	K	65	GLY	0	-0.004	-0.101	11.106	-0.080	-0.080	0.000	0.000	0.000	0.000
126	K	66	MET	0	0.099	-0.042	11.952	-0.052	-0.052	0.000	0.000	0.000	0.000
127	K	66	MET	0	-0.114	0.135	15.120	0.022	0.022	0.000	0.000	0.000	0.000
128	K	67	ARG	0	-0.021	-0.108	14.526	0.038	0.038	0.000	0.000	0.000	0.000
129	K	67	ARG	1	0.807	1.033	15.624	0.333	0.333	0.000	0.000	0.000	0.000
130	K	68	GLN	0	0.058	-0.073	11.959	-0.014	-0.014	0.000	0.000	0.000	0.000
131	K	68	GLN	0	-0.057	0.126	11.681	-0.028	-0.028	0.000	0.000	0.000	0.000
132	K	69	ALA	0	0.159	-0.155	11.727	-0.084	-0.084	0.000	0.000	0.000	0.000
133	K	69	ALA	0	-0.079	0.127	11.566	0.010	0.010	0.000	0.000	0.000	0.000
134	K	70	THR	0	0.045	-0.043	8.429	-0.056	-0.056	0.000	0.000	0.000	0.000
135	K	70	THR	0	-0.082	-0.024	8.521	-0.067	-0.067	0.000	0.000	0.000	0.000
136	K	71	VAL	0	0.143	-0.095	5.041	0.633	0.676	-0.002	-0.002	-0.039	0.000
137	K	71	VAL	0	-0.052	0.132	3.846	-0.174	-0.106	0.004	0.004	-0.076	0.000
138	K	72	GLN	0	0.072	-0.109	6.567	0.236	0.236	0.000	0.000	0.000	0.000
139	K	72	GLN	0	-0.054	0.104	6.204	-0.008	-0.008	0.000	0.000	0.000	0.000
140	K	73	GLN	0	0.117	-0.085	8.959	0.230	0.230	0.000	0.000	0.000	0.000
141	K	73	GLN	0	-0.007	0.149	11.405	-0.109	-0.109	0.000	0.000	0.000	0.000
142	K	74	LEU	0	0.113	-0.103	9.749	0.245	0.245	0.000	0.000	0.000	0.000
143	K	74	LEU	0	-0.084	0.123	9.054	-0.024	-0.024	0.000	0.000	0.000	0.000
144	K	75	VAL	0	0.068	-0.141	9.666	0.189	0.189	0.000	0.000	0.000	0.000
145	K	75	VAL	0	-0.092	0.129	8.374	-0.009	-0.009	0.000	0.000	0.000	0.000
146	K	76	ASP	0	0.177	-0.057	11.088	0.142	0.142	0.000	0.000	0.000	0.000
147	K	76	ASP	-1	-1.068	-0.878	13.390	-0.766	-0.766	0.000	0.000	0.000	0.000
148	K	77	LEU	0	-0.004	-0.127	13.925	0.099	0.099	0.000	0.000	0.000	0.000
149	K	77	LEU	0	-0.090	0.089	15.069	-0.009	-0.009	0.000	0.000	0.000	0.000
150	K	78	LEU	0	0.035	-0.104	14.309	0.067	0.067	0.000	0.000	0.000	0.000
151	K	78	LEU	0	-0.098	0.109	12.198	0.005	0.005	0.000	0.000	0.000	0.000
152	K	79	CYS	0	0.079	-0.106	15.459	0.055	0.055	0.000	0.000	0.000	0.000
153	K	79	CYS	0	-0.127	0.087	14.941	0.006	0.006	0.000	0.000	0.000	0.000
154	K	80	ARG	0	0.114	-0.059	17.568	0.052	0.052	0.000	0.000	0.000	0.000
155	K	80	ARG	1	0.819	1.068	16.595	0.459	0.459	0.000	0.000	0.000	0.000
156	K	81	LEU	0	0.048	-0.174	19.364	0.016	0.016	0.000	0.000	0.000	0.000
157	K	81	LEU	0	-0.097	0.146	18.988	-0.008	-0.008	0.000	0.000	0.000	0.000
158	K	82	GLU	0	0.046	-0.140	20.509	0.008	0.008	0.000	0.000	0.000	0.000
159	K	82	GLU	-1	-0.913	-0.811	22.820	-0.206	-0.206	0.000	0.000	0.000	0.000
160	K	83	LEU	0	0.045	-0.115	18.624	0.042	0.042	0.000	0.000	0.000	0.000
161	K	83	LEU	0	-0.065	0.112	17.940	-0.005	-0.005	0.000	0.000	0.000	0.000
162	K	84	TYR	0	0.179	-0.109	16.850	-0.038	-0.038	0.000	0.000	0.000	0.000
163	K	84	TYR	0	-0.130	0.107	18.128	-0.006	-0.006	0.000	0.000	0.000	0.000
164	K	85	ARG	0	0.162	-0.067	16.346	-0.013	-0.013	0.000	0.000	0.000	0.000
165	K	85	ARG	1	0.858	1.064	19.433	0.099	0.099	0.000	0.000	0.000	0.000
166	K	86	ALA	0	-0.011	-0.146	15.076	0.062	0.062	0.000	0.000	0.000	0.000
167	K	86	ALA	0	-0.044	0.083	14.132	-0.007	-0.007	0.000	0.000	0.000	0.000
168	K	87	ALA	0	0.150	-0.085	11.694	0.028	0.028	0.000	0.000	0.000	0.000
169	K	87	ALA	0	-0.011	0.121	12.510	-0.011	-0.011	0.000	0.000	0.000	0.000
170	K	88	GLN	0	-0.054	-0.134	11.850	-0.068	-0.068	0.000	0.000	0.000	0.000
171	K	88	GLN	0	-0.069	0.088	15.610	-0.013	-0.013	0.000	0.000	0.000	0.000
172	K	89	ILE	0	0.119	-0.104	11.957	0.038	0.038	0.000	0.000	0.000	0.000
173	K	89	ILE	0	-0.091	0.147	10.830	0.002	0.002	0.000	0.000	0.000	0.000
174	K	90	ILE	0	-0.034	-0.082	7.992	0.265	0.265	0.000	0.000	0.000	0.000
175	K	90	ILE	0	-0.071	0.083	7.152	-0.033	-0.033	0.000	0.000	0.000	0.000
176	K	91	LEU	0	0.148	-0.116	7.668	-0.451	-0.451	0.000	0.000	0.000	0.000
177	K	91	LEU	0	-0.083	0.118	9.949	-0.014	-0.014	0.000	0.000	0.000	0.000
178	K	92	ASN	0	-0.067	-0.168	9.789	0.053	0.053	0.000	0.000	0.000	0.000
179	K	92	ASN	0	-0.052	0.121	10.958	0.017	0.017	0.000	0.000	0.000	0.000
180	K	93	TRP	0	0.073	-0.098	6.175	0.218	0.218	0.000	0.000	0.000	0.000
181	K	93	TRP	0	-0.077	0.102	2.571	-0.486	-5.128	1.545	5.432	-2.335	0.020
182	K	94	LYS	0	-0.114	-0.146	4.226	0.263	0.297	-0.001	-0.009	-0.024	0.000
183	K	94	LYS	1	1.046	1.042	7.915	0.773	0.773	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(K:2:ALA)