FMO DATABASE

FMODB ID: 7YJ8K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-755199.594219
FMO2-HF: Nuclear repulsion	714973.684783
FMO2-HF: Total energy	-40225.909436
FMO2-MP2: Total energy	-40339.79565

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.
-0.618	-0.708	1.133	3.289	-4.335	0.018

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 : 0.178 / q_NPA : 0.031

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	-0.106	0.104	4.398	-0.006	0.587	0.002	-0.335	-0.260	0.000
5	K	4	TYR	0	0.040	-0.106	3.818	-2.587	0.465	-0.022	-1.811	-1.219	0.005
6	K	4	TYR	0	-0.070	0.096	6.304	0.010	0.010	0.000	0.000	0.000	0.000
7	K	5	ILE	0	0.156	-0.065	4.910	-0.172	-0.061	-0.002	-0.002	-0.107	0.000
8	K	5	ILE	0	-0.088	0.109	8.783	0.036	0.036	0.000	0.000	0.000	0.000
9	K	6	TYR	0	0.082	-0.080	6.734	0.181	0.181	0.000	0.000	0.000	0.000
10	K	6	TYR	0	-0.095	0.075	8.145	0.009	0.009	0.000	0.000	0.000	0.000
11	K	7	GLN	0	-0.008	-0.127	3.780	0.038	0.084	0.000	0.018	-0.063	0.000
12	K	7	GLN	0	-0.106	0.084	3.069	-0.935	-0.805	0.097	-0.139	-0.088	0.000
13	K	8	LEU	0	0.055	-0.133	3.430	1.895	2.752	0.035	-0.433	-0.460	-0.003
14	K	8	LEU	0	-0.093	0.131	3.837	-0.280	-0.254	0.005	0.055	-0.086	0.000
15	K	9	PRO	0	0.030	-0.095	4.321	-0.379	-0.337	-0.002	-0.011	-0.030	0.000
16	K	10	SER	0	0.106	0.027	7.407	-0.379	-0.379	0.000	0.000	0.000	0.000
17	K	10	SER	0	-0.010	0.085	11.393	-0.038	-0.038	0.000	0.000	0.000	0.000
18	K	11	TRP	0	0.047	-0.082	10.834	-0.188	-0.188	0.000	0.000	0.000	0.000
19	K	11	TRP	0	-0.051	0.100	9.582	0.184	0.184	0.000	0.000	0.000	0.000
20	K	12	VAL	0	0.085	-0.078	8.273	-0.167	-0.167	0.000	0.000	0.000	0.000
21	K	12	VAL	0	-0.077	0.094	6.807	0.002	0.002	0.000	0.000	0.000	0.000
22	K	13	LEU	0	0.174	-0.065	9.753	-0.270	-0.270	0.000	0.000	0.000	0.000
23	K	13	LEU	0	-0.144	0.081	9.382	0.007	0.007	0.000	0.000	0.000	0.000
24	K	14	ASP	0	0.043	-0.088	10.699	-0.116	-0.116	0.000	0.000	0.000	0.000
25	K	14	ASP	-1	-0.889	-0.833	14.544	0.248	0.248	0.000	0.000	0.000	0.000
26	K	15	ASP	0	0.075	-0.129	13.466	-0.066	-0.066	0.000	0.000	0.000	0.000
27	K	15	ASP	-1	-0.965	-0.849	12.785	0.276	0.276	0.000	0.000	0.000	0.000
28	K	16	LEU	0	0.065	-0.088	12.035	-0.023	-0.023	0.000	0.000	0.000	0.000
29	K	16	LEU	0	-0.095	0.083	10.117	-0.039	-0.039	0.000	0.000	0.000	0.000
30	K	17	CYS	0	0.032	-0.152	13.452	-0.078	-0.078	0.000	0.000	0.000	0.000
31	K	17	CYS	0	-0.154	0.101	14.832	-0.007	-0.007	0.000	0.000	0.000	0.000
32	K	18	ARG	0	0.088	-0.114	15.869	0.009	0.009	0.000	0.000	0.000	0.000
33	K	18	ARG	1	0.778	1.017	17.056	-0.149	-0.149	0.000	0.000	0.000	0.000
34	K	19	ASN	0	0.091	0.025	16.962	0.009	0.009	0.000	0.000	0.000	0.000
35	K	19	ASN	0	-0.201	-0.028	16.162	-0.018	-0.018	0.000	0.000	0.000	0.000
36	K	20	MET	0	0.088	-0.088	17.298	0.022	0.022	0.000	0.000	0.000	0.000
37	K	20	MET	0	-0.093	0.082	13.917	-0.026	-0.026	0.000	0.000	0.000	0.000
38	K	21	ASP	0	0.158	-0.024	18.643	-0.011	-0.011	0.000	0.000	0.000	0.000
39	K	21	ASP	-1	-0.805	-0.757	18.975	-0.036	-0.036	0.000	0.000	0.000	0.000
40	K	22	ALA	0	0.118	-0.105	20.475	-0.010	-0.010	0.000	0.000	0.000	0.000
41	K	22	ALA	0	-0.135	0.085	23.196	0.005	0.005	0.000	0.000	0.000	0.000
42	K	23	LEU	0	0.041	-0.146	22.157	0.013	0.013	0.000	0.000	0.000	0.000
43	K	23	LEU	0	-0.132	0.087	19.823	-0.006	-0.006	0.000	0.000	0.000	0.000
44	K	24	SER	0	-0.001	-0.089	23.543	-0.013	-0.013	0.000	0.000	0.000	0.000
45	K	24	SER	0	-0.083	0.052	25.725	0.004	0.004	0.000	0.000	0.000	0.000
46	K	25	GLU	0	0.195	-0.073	25.646	-0.017	-0.017	0.000	0.000	0.000	0.000
47	K	25	GLU	-1	-0.954	-0.799	28.096	-0.067	-0.067	0.000	0.000	0.000	0.000
48	K	26	TRP	0	-0.005	-0.130	27.287	-0.005	-0.005	0.000	0.000	0.000	0.000
49	K	26	TRP	0	-0.088	0.077	28.583	0.003	0.003	0.000	0.000	0.000	0.000
50	K	27	ASP	0	0.181	-0.081	24.260	-0.011	-0.011	0.000	0.000	0.000	0.000
51	K	27	ASP	-1	-0.920	-0.828	23.535	-0.129	-0.129	0.000	0.000	0.000	0.000
52	K	28	TRP	0	0.066	-0.065	21.450	-0.032	-0.032	0.000	0.000	0.000	0.000
53	K	28	TRP	0	-0.041	0.105	19.401	0.009	0.009	0.000	0.000	0.000	0.000
54	K	29	MET	0	0.107	-0.048	22.109	-0.030	-0.030	0.000	0.000	0.000	0.000
55	K	29	MET	0	-0.079	0.084	25.670	0.008	0.008	0.000	0.000	0.000	0.000
56	K	30	GLU	0	0.020	-0.168	24.383	-0.002	-0.002	0.000	0.000	0.000	0.000
57	K	30	GLU	-1	-0.942	-0.812	23.464	-0.197	-0.197	0.000	0.000	0.000	0.000
58	K	31	PHE	0	0.145	-0.066	19.673	-0.016	-0.016	0.000	0.000	0.000	0.000
59	K	31	PHE	0	-0.099	0.070	14.364	-0.006	-0.006	0.000	0.000	0.000	0.000
60	K	32	ALA	0	0.097	-0.100	19.739	-0.044	-0.044	0.000	0.000	0.000	0.000
61	K	32	ALA	0	-0.112	0.093	21.298	0.007	0.007	0.000	0.000	0.000	0.000
62	K	33	SER	0	-0.047	-0.103	21.024	-0.021	-0.021	0.000	0.000	0.000	0.000
63	K	33	SER	0	-0.043	0.066	25.070	0.002	0.002	0.000	0.000	0.000	0.000
64	K	34	TYR	0	-0.006	-0.125	21.517	0.014	0.014	0.000	0.000	0.000	0.000
65	K	34	TYR	0	-0.064	0.107	20.604	-0.009	-0.009	0.000	0.000	0.000	0.000
66	K	35	VAL	0	0.076	-0.093	18.338	-0.040	-0.040	0.000	0.000	0.000	0.000
67	K	35	VAL	0	-0.144	0.093	16.354	-0.005	-0.005	0.000	0.000	0.000	0.000
68	K	36	ILE	0	0.045	-0.120	19.090	-0.007	-0.007	0.000	0.000	0.000	0.000
69	K	36	ILE	0	-0.088	0.081	18.391	-0.007	-0.007	0.000	0.000	0.000	0.000
70	K	37	THR	0	0.040	-0.026	21.477	0.012	0.012	0.000	0.000	0.000	0.000
71	K	37	THR	0	-0.089	0.011	20.754	-0.001	-0.001	0.000	0.000	0.000	0.000
72	K	38	ASP	0	0.055	-0.090	23.215	-0.003	-0.003	0.000	0.000	0.000	0.000
73	K	38	ASP	-1	-0.834	-0.817	27.061	-0.144	-0.144	0.000	0.000	0.000	0.000
74	K	39	LEU	0	0.140	-0.082	26.959	-0.001	-0.001	0.000	0.000	0.000	0.000
75	K	39	LEU	0	-0.120	0.092	30.705	0.001	0.001	0.000	0.000	0.000	0.000
76	K	40	THR	0	0.077	-0.063	29.330	0.004	0.004	0.000	0.000	0.000	0.000
77	K	40	THR	0	-0.048	0.049	30.376	0.002	0.002	0.000	0.000	0.000	0.000
78	K	41	GLN	0	0.039	-0.103	25.450	0.015	0.015	0.000	0.000	0.000	0.000
79	K	41	GLN	0	-0.109	0.041	24.650	0.005	0.005	0.000	0.000	0.000	0.000
80	K	42	LEU	0	0.122	-0.074	24.860	0.010	0.010	0.000	0.000	0.000	0.000
81	K	42	LEU	0	-0.079	0.119	23.972	0.000	0.000	0.000	0.000	0.000	0.000
82	K	43	ARG	0	0.087	-0.096	25.861	0.005	0.005	0.000	0.000	0.000	0.000
83	K	43	ARG	1	0.867	1.078	29.527	0.092	0.092	0.000	0.000	0.000	0.000
84	K	44	LYS	0	0.147	-0.030	26.960	0.010	0.010	0.000	0.000	0.000	0.000
85	K	44	LYS	1	0.836	1.027	23.332	0.076	0.076	0.000	0.000	0.000	0.000
86	K	45	ILE	0	-0.002	-0.096	22.990	0.017	0.017	0.000	0.000	0.000	0.000
87	K	45	ILE	0	-0.099	0.080	19.889	-0.003	-0.003	0.000	0.000	0.000	0.000
88	K	46	LYS	0	0.169	-0.075	23.790	0.000	0.000	0.000	0.000	0.000	0.000
89	K	46	LYS	1	0.673	0.947	26.431	0.073	0.073	0.000	0.000	0.000	0.000
90	K	47	SER	0	0.108	-0.055	26.301	0.007	0.007	0.000	0.000	0.000	0.000
91	K	47	SER	0	-0.055	0.059	28.811	-0.001	-0.001	0.000	0.000	0.000	0.000
92	K	48	MET	0	-0.018	-0.130	24.762	0.010	0.010	0.000	0.000	0.000	0.000
93	K	48	MET	0	-0.113	0.072	23.575	-0.005	-0.005	0.000	0.000	0.000	0.000
94	K	49	GLU	0	0.214	-0.068	25.044	0.014	0.014	0.000	0.000	0.000	0.000
95	K	49	GLU	-1	-0.941	-0.801	25.568	-0.059	-0.059	0.000	0.000	0.000	0.000
96	K	50	TRP	0	-0.035	-0.084	26.012	0.011	0.011	0.000	0.000	0.000	0.000
97	K	50	TRP	0	-0.120	0.071	30.333	0.005	0.005	0.000	0.000	0.000	0.000
98	K	51	VAL	0	0.109	-0.088	27.793	0.002	0.002	0.000	0.000	0.000	0.000
99	K	51	VAL	0	-0.094	0.073	26.607	0.001	0.001	0.000	0.000	0.000	0.000
100	K	52	GLN	0	-0.014	-0.110	27.002	-0.002	-0.002	0.000	0.000	0.000	0.000
101	K	52	GLN	0	-0.080	0.052	27.478	0.000	0.000	0.000	0.000	0.000	0.000
102	K	53	GLY	0	0.089	-0.069	25.222	0.008	0.008	0.000	0.000	0.000	0.000
103	K	54	VAL	0	0.056	-0.012	21.870	0.023	0.023	0.000	0.000	0.000	0.000
104	K	54	VAL	0	-0.111	0.111	21.952	0.001	0.001	0.000	0.000	0.000	0.000
105	K	55	SER	0	0.201	-0.007	18.711	-0.019	-0.019	0.000	0.000	0.000	0.000
106	K	55	SER	0	-0.096	0.024	17.910	-0.002	-0.002	0.000	0.000	0.000	0.000
107	K	56	ILE	0	0.035	-0.134	19.073	0.000	0.000	0.000	0.000	0.000	0.000
108	K	56	ILE	0	-0.076	0.143	21.020	-0.001	-0.001	0.000	0.000	0.000	0.000
109	K	57	THR	0	-0.002	-0.147	16.836	-0.027	-0.027	0.000	0.000	0.000	0.000
110	K	57	THR	0	-0.010	0.094	14.789	-0.015	-0.015	0.000	0.000	0.000	0.000
111	K	58	ARG	0	0.068	-0.066	14.915	-0.067	-0.067	0.000	0.000	0.000	0.000
112	K	58	ARG	1	0.781	1.003	13.812	-0.120	-0.120	0.000	0.000	0.000	0.000
113	K	59	GLU	0	0.096	-0.096	15.380	-0.028	-0.028	0.000	0.000	0.000	0.000
114	K	59	GLU	-1	-0.920	-0.777	17.377	0.036	0.036	0.000	0.000	0.000	0.000
115	K	60	LEU	0	0.125	-0.152	17.513	-0.008	-0.008	0.000	0.000	0.000	0.000
116	K	60	LEU	0	-0.114	0.115	17.072	-0.001	-0.001	0.000	0.000	0.000	0.000
117	K	61	LEU	0	0.018	-0.139	12.775	-0.046	-0.046	0.000	0.000	0.000	0.000
118	K	61	LEU	0	-0.089	0.114	10.872	-0.021	-0.021	0.000	0.000	0.000	0.000
119	K	62	TRP	0	0.112	-0.090	12.602	-0.093	-0.093	0.000	0.000	0.000	0.000
120	K	62	TRP	0	-0.071	0.097	12.826	-0.005	-0.005	0.000	0.000	0.000	0.000
121	K	63	TRP	0	0.006	-0.095	13.643	-0.009	-0.009	0.000	0.000	0.000	0.000
122	K	63	TRP	0	-0.061	0.076	17.772	0.005	0.005	0.000	0.000	0.000	0.000
123	K	64	TRP	0	0.081	-0.095	14.463	0.022	0.022	0.000	0.000	0.000	0.000
124	K	64	TRP	0	-0.059	0.113	13.452	-0.025	-0.025	0.000	0.000	0.000	0.000
125	K	65	GLY	0	-0.026	-0.130	11.138	-0.084	-0.084	0.000	0.000	0.000	0.000
126	K	66	MET	0	0.094	-0.003	11.979	-0.049	-0.049	0.000	0.000	0.000	0.000
127	K	66	MET	0	-0.101	0.106	15.406	0.024	0.024	0.000	0.000	0.000	0.000
128	K	67	ARG	0	0.035	-0.076	14.549	0.035	0.035	0.000	0.000	0.000	0.000
129	K	67	ARG	1	0.812	1.016	15.824	0.339	0.339	0.000	0.000	0.000	0.000
130	K	68	GLN	0	0.040	-0.088	11.984	-0.022	-0.022	0.000	0.000	0.000	0.000
131	K	68	GLN	0	-0.080	0.101	11.415	-0.021	-0.021	0.000	0.000	0.000	0.000
132	K	69	ALA	0	0.124	-0.118	11.767	-0.092	-0.092	0.000	0.000	0.000	0.000
133	K	69	ALA	0	-0.055	0.106	11.525	0.009	0.009	0.000	0.000	0.000	0.000
134	K	70	THR	0	0.049	-0.051	8.471	-0.043	-0.043	0.000	0.000	0.000	0.000
135	K	70	THR	0	-0.113	-0.002	8.512	-0.067	-0.067	0.000	0.000	0.000	0.000
136	K	71	VAL	0	0.161	-0.094	5.078	0.650	0.687	-0.002	-0.002	-0.035	0.000
137	K	71	VAL	0	-0.062	0.130	3.611	-0.054	-0.023	0.003	0.050	-0.084	0.000
138	K	72	GLN	0	0.034	-0.119	6.612	0.205	0.205	0.000	0.000	0.000	0.000
139	K	72	GLN	0	-0.036	0.091	6.142	0.100	0.100	0.000	0.000	0.000	0.000
140	K	73	GLN	0	0.092	-0.082	9.016	0.241	0.241	0.000	0.000	0.000	0.000
141	K	73	GLN	0	-0.012	0.134	11.330	-0.073	-0.073	0.000	0.000	0.000	0.000
142	K	74	LEU	0	0.117	-0.068	9.788	0.251	0.251	0.000	0.000	0.000	0.000
143	K	74	LEU	0	-0.098	0.101	8.988	-0.035	-0.035	0.000	0.000	0.000	0.000
144	K	75	VAL	0	0.049	-0.121	9.705	0.190	0.190	0.000	0.000	0.000	0.000
145	K	75	VAL	0	-0.044	0.093	8.545	-0.020	-0.020	0.000	0.000	0.000	0.000
146	K	76	ASP	0	0.118	-0.026	11.117	0.150	0.150	0.000	0.000	0.000	0.000
147	K	76	ASP	-1	-0.929	-0.827	13.593	-0.658	-0.658	0.000	0.000	0.000	0.000
148	K	77	LEU	0	0.029	-0.119	13.983	0.094	0.094	0.000	0.000	0.000	0.000
149	K	77	LEU	0	-0.105	0.084	15.082	-0.008	-0.008	0.000	0.000	0.000	0.000
150	K	78	LEU	0	0.084	-0.089	14.292	0.079	0.079	0.000	0.000	0.000	0.000
151	K	78	LEU	0	-0.096	0.080	11.961	-0.005	-0.005	0.000	0.000	0.000	0.000
152	K	79	CYS	0	0.096	-0.097	15.477	0.055	0.055	0.000	0.000	0.000	0.000
153	K	79	CYS	0	-0.169	0.065	14.777	-0.001	-0.001	0.000	0.000	0.000	0.000
154	K	80	ARG	0	0.124	-0.050	17.593	0.058	0.058	0.000	0.000	0.000	0.000
155	K	80	ARG	1	0.747	1.000	16.939	0.501	0.501	0.000	0.000	0.000	0.000
156	K	81	LEU	0	0.038	-0.145	19.371	0.022	0.022	0.000	0.000	0.000	0.000
157	K	81	LEU	0	-0.081	0.116	19.063	-0.007	-0.007	0.000	0.000	0.000	0.000
158	K	82	GLU	0	0.038	-0.120	20.479	0.012	0.012	0.000	0.000	0.000	0.000
159	K	82	GLU	-1	-0.911	-0.789	22.793	-0.252	-0.252	0.000	0.000	0.000	0.000
160	K	83	LEU	0	0.035	-0.116	18.657	0.045	0.045	0.000	0.000	0.000	0.000
161	K	83	LEU	0	-0.073	0.098	18.035	-0.004	-0.004	0.000	0.000	0.000	0.000
162	K	84	TYR	0	0.174	-0.092	16.849	-0.043	-0.043	0.000	0.000	0.000	0.000
163	K	84	TYR	0	-0.134	0.057	17.521	-0.011	-0.011	0.000	0.000	0.000	0.000
164	K	85	ARG	0	0.078	-0.093	16.341	-0.024	-0.024	0.000	0.000	0.000	0.000
165	K	85	ARG	1	0.895	1.055	19.468	0.143	0.143	0.000	0.000	0.000	0.000
166	K	86	ALA	0	0.056	-0.072	15.114	0.055	0.055	0.000	0.000	0.000	0.000
167	K	86	ALA	0	-0.074	0.093	14.282	-0.004	-0.004	0.000	0.000	0.000	0.000
168	K	87	ALA	0	0.144	-0.096	11.698	0.013	0.013	0.000	0.000	0.000	0.000
169	K	87	ALA	0	-0.022	0.115	12.621	-0.010	-0.010	0.000	0.000	0.000	0.000
170	K	88	GLN	0	-0.035	-0.130	11.846	-0.102	-0.102	0.000	0.000	0.000	0.000
171	K	88	GLN	0	-0.056	0.085	15.604	0.008	0.008	0.000	0.000	0.000	0.000
172	K	89	ILE	0	0.062	-0.083	11.928	0.021	0.021	0.000	0.000	0.000	0.000
173	K	89	ILE	0	-0.085	0.113	9.983	0.014	0.014	0.000	0.000	0.000	0.000
174	K	90	ILE	0	0.014	-0.110	7.980	0.236	0.236	0.000	0.000	0.000	0.000
175	K	90	ILE	0	-0.064	0.112	7.042	-0.042	-0.042	0.000	0.000	0.000	0.000
176	K	91	LEU	0	0.130	-0.116	7.668	-0.537	-0.537	0.000	0.000	0.000	0.000
177	K	91	LEU	0	-0.083	0.111	10.522	-0.010	-0.010	0.000	0.000	0.000	0.000
178	K	92	ASN	0	-0.100	-0.162	9.785	0.020	0.020	0.000	0.000	0.000	0.000
179	K	92	ASN	0	-0.045	0.112	11.025	0.043	0.043	0.000	0.000	0.000	0.000
180	K	93	TRP	0	0.122	-0.085	6.146	0.339	0.339	0.000	0.000	0.000	0.000
181	K	93	TRP	0	-0.054	0.108	2.489	1.242	-3.786	1.020	5.909	-1.901	0.016
182	K	94	LYS	0	-0.149	-0.164	4.467	-0.940	-0.927	-0.001	-0.010	-0.002	0.000
183	K	94	LYS	1	1.046	1.037	7.586	1.298	1.298	0.000	0.000	0.000	0.000

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